SimRNA (c) 2009-2024 Genesilico, ver. 3.33
Replica Exchange Monte Carlo Method is SWITCHED ON
10 replicas were ordered
.reading parameteres
setting random seed = 1
initiating replica nr: 1
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 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/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 0.950
successfully initiated
initiating replica nr: 3
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.000
successfully initiated
initiating replica nr: 4
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.050
successfully initiated
initiating replica nr: 5
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.100
successfully initiated
initiating replica nr: 6
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.150
successfully initiated
initiating replica nr: 7
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.200
successfully initiated
initiating replica nr: 8
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.250
successfully initiated
initiating replica nr: 9
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 iterations
after each trajectory write attempt of changing replicas will be done
replica Temperature = 1.300
successfully initiated
initiating replica nr: 10
before entireStruct->initialize(input)
file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-b351b7a7/inputs/seq.fa: 2
curr_seq: _UAUAUGGAAGAUAUUGGAGUCCUU_
curr_seq: _AUAUACCUUCUAUAACCUCACAGGAA_
chainIds_rna: _AB_, chainIds_protein: __
chainId: A, chainSeq: UAUAUGGAAGAUAUUGGAGUCCUU
chainId: B, chainSeq: AUAUACCUUCUAUAACCUCACAGGAA
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 24 nucleotides
chain B contains 26 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: 260
n_atoms_counter: 260
Fraction Of RNA Moves = 1.000000
Fraction Of Protein Moves = 0.000000
RNAStructure::secondStrcWeight = 1.000000
chain: 1: _..........((..((..))..)._
chain: 2: _(....((..))....))........._
nucl1: 15, chain1: 0, <---> nucl2: 18, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 0, nuclIndex_2: 18
nucl1: 14, chain1: 0, <---> nucl2: 19, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 0, nuclIndex_2: 19
nucl1: 11, chain1: 0, <---> nucl2: 22, chain2: 0
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 22
nucl1: 6, chain1: 1, <---> nucl2: 9, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 31, chainIndex_2: 1, nuclIndex_2: 34
nucl1: 5, chain1: 1, <---> nucl2: 10, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 30, chainIndex_2: 1, nuclIndex_2: 35
nucl1: 0, chain1: 1, <---> nucl2: 15, chain2: 1
secondary structure restraint added:
chainIndex_1: 1, nuclIndex_1: 25, chainIndex_2: 1, nuclIndex_2: 40
nucl1: 10, chain1: 0, <---> nucl2: 16, chain2: 1
secondary structure restraint added:
chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 41
RNAStructure::tertiaryStrcWeight = 1.000000
void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius):
limiting sphere radius value: 50.000000 was provided by the user
EntireStructure::rnaStruct limitingSphereRadius : 50.000000 DONE
before calcCenterOfMass();
after calcCenterOfMass();
before calcTotalEnergy();
after calcTotalEnergy();
after entireStruct->initialize(input)
leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input)
number of iterations = 8000000
trajectory write in every 16000 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: 10
==================================
temp. level: 1, replica: 1
=====================================
Write number: 1
Temperature: 0.900000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 1
Temperature: 0.950000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 1
Temperature: 1.000000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 1
Temperature: 1.050000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 1
Temperature: 1.100000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 1
Temperature: 1.150000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 1
Temperature: 1.200000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 1
Temperature: 1.250000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 1
Temperature: 1.300000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 1
Temperature: 1.350000
Total energy: 44.899231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: 44.899231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.088735 (E_RNA)
where:
Base-Base interactions energy: -4.038
where: short stacking energy: -4.038
Base-Backbone interact. energy: -0.000
local terms energy: -195.390653
where:
bonds (distance) C4'-P energy: -48.579
bonds (distance) P-C4' energy: -46.522
flat angles C4'-P-C4' energy: -36.711
flat angles P-C4'-P energy: -41.994
tors. eta vs tors. theta energy: -21.585
Dist. restrs. and SS energy: 198.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 45.340 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 2
Temperature: 0.900000
Total energy: -315.380807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.380807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.644300 (E_RNA)
where:
Base-Base interactions energy: -182.942
where: short stacking energy: -99.371
Base-Backbone interact. energy: -0.880
local terms energy: -148.822570
where:
bonds (distance) C4'-P energy: -35.191
bonds (distance) P-C4' energy: -33.930
flat angles C4'-P-C4' energy: -29.208
flat angles P-C4'-P energy: -23.276
tors. eta vs tors. theta energy: -27.217
Dist. restrs. and SS energy: 17.263 (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: 2
Temperature: 0.950000
Total energy: -319.978361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.978361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.847263 (E_RNA)
where:
Base-Base interactions energy: -207.545
where: short stacking energy: -88.834
Base-Backbone interact. energy: -0.536
local terms energy: -137.767164
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -33.094
flat angles C4'-P-C4' energy: -38.416
flat angles P-C4'-P energy: -19.957
tors. eta vs tors. theta energy: -18.960
Dist. restrs. and SS energy: 25.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 2
Temperature: 1.000000
Total energy: -281.988837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.988837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.398809 (E_RNA)
where:
Base-Base interactions energy: -162.570
where: short stacking energy: -86.554
Base-Backbone interact. energy: 0.769
local terms energy: -150.598348
where:
bonds (distance) C4'-P energy: -31.617
bonds (distance) P-C4' energy: -39.792
flat angles C4'-P-C4' energy: -31.105
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -27.367
Dist. restrs. and SS energy: 30.410 (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: 4
=====================================
Write number: 2
Temperature: 1.050000
Total energy: -247.278375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.278375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.565143 (E_RNA)
where:
Base-Base interactions energy: -132.523
where: short stacking energy: -66.439
Base-Backbone interact. energy: 0.084
local terms energy: -125.126842
where:
bonds (distance) C4'-P energy: -31.418
bonds (distance) P-C4' energy: -34.677
flat angles C4'-P-C4' energy: -26.253
flat angles P-C4'-P energy: -20.819
tors. eta vs tors. theta energy: -11.961
Dist. restrs. and SS energy: 10.287 (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: 5
=====================================
Write number: 2
Temperature: 1.100000
Total energy: -220.443004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.443004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.253427 (E_RNA)
where:
Base-Base interactions energy: -116.283
where: short stacking energy: -65.185
Base-Backbone interact. energy: -0.943
local terms energy: -116.027173
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -27.581
flat angles C4'-P-C4' energy: -26.633
flat angles P-C4'-P energy: -14.256
tors. eta vs tors. theta energy: -18.354
Dist. restrs. and SS energy: 12.810 (S_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: 2
Temperature: 1.150000
Total energy: -183.908441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.908441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.050433 (E_RNA)
where:
Base-Base interactions energy: -101.705
where: short stacking energy: -63.709
Base-Backbone interact. energy: 1.029
local terms energy: -100.374324
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -29.943
flat angles P-C4'-P energy: -14.178
tors. eta vs tors. theta energy: -0.203
Dist. restrs. and SS energy: 17.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 2
Temperature: 1.200000
Total energy: -177.478654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.478654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.329371 (E_RNA)
where:
Base-Base interactions energy: -76.925
where: short stacking energy: -38.736
Base-Backbone interact. energy: -1.588
local terms energy: -111.816149
where:
bonds (distance) C4'-P energy: -32.119
bonds (distance) P-C4' energy: -33.412
flat angles C4'-P-C4' energy: -31.826
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -0.187
Dist. restrs. and SS energy: 12.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 2
Temperature: 1.250000
Total energy: -157.372529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.372529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.699315 (E_RNA)
where:
Base-Base interactions energy: -70.213
where: short stacking energy: -55.472
Base-Backbone interact. energy: -0.078
local terms energy: -104.408368
where:
bonds (distance) C4'-P energy: -31.402
bonds (distance) P-C4' energy: -30.707
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -12.866
tors. eta vs tors. theta energy: 3.191
Dist. restrs. and SS energy: 17.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 2
Temperature: 1.300000
Total energy: -147.875171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.875171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.068064 (E_RNA)
where:
Base-Base interactions energy: -72.365
where: short stacking energy: -58.776
Base-Backbone interact. energy: 0.908
local terms energy: -93.610316
where:
bonds (distance) C4'-P energy: -22.168
bonds (distance) P-C4' energy: -35.813
flat angles C4'-P-C4' energy: -14.901
flat angles P-C4'-P energy: -16.179
tors. eta vs tors. theta energy: -4.549
Dist. restrs. and SS energy: 17.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 2
Temperature: 1.350000
Total energy: -162.095316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.095316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.512754 (E_RNA)
where:
Base-Base interactions energy: -92.447
where: short stacking energy: -41.753
Base-Backbone interact. energy: 2.655
local terms energy: -89.720702
where:
bonds (distance) C4'-P energy: -28.122
bonds (distance) P-C4' energy: -25.703
flat angles C4'-P-C4' energy: -25.222
flat angles P-C4'-P energy: -12.041
tors. eta vs tors. theta energy: 1.369
Dist. restrs. and SS energy: 17.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 3
Temperature: 0.900000
Total energy: -338.284231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.284231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.000991 (E_RNA)
where:
Base-Base interactions energy: -200.435
where: short stacking energy: -106.709
Base-Backbone interact. energy: -0.366
local terms energy: -152.200120
where:
bonds (distance) C4'-P energy: -29.421
bonds (distance) P-C4' energy: -38.359
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -18.812
tors. eta vs tors. theta energy: -30.629
Dist. restrs. and SS energy: 14.717 (S_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: 3
Temperature: 0.950000
Total energy: -400.752701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.752701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.803725 (E_RNA)
where:
Base-Base interactions energy: -284.768
where: short stacking energy: -127.488
Base-Backbone interact. energy: -0.744
local terms energy: -138.292550
where:
bonds (distance) C4'-P energy: -30.680
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -15.493
tors. eta vs tors. theta energy: -29.530
Dist. restrs. and SS energy: 23.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 3
Temperature: 1.000000
Total energy: -328.397169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.397169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.858146 (E_RNA)
where:
Base-Base interactions energy: -208.902
where: short stacking energy: -85.362
Base-Backbone interact. energy: 0.340
local terms energy: -131.296745
where:
bonds (distance) C4'-P energy: -32.544
bonds (distance) P-C4' energy: -39.167
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -18.619
tors. eta vs tors. theta energy: -17.860
Dist. restrs. and SS energy: 11.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 3
Temperature: 1.050000
Total energy: -278.963861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.963861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.177145 (E_RNA)
where:
Base-Base interactions energy: -155.981
where: short stacking energy: -78.982
Base-Backbone interact. energy: 0.036
local terms energy: -129.232475
where:
bonds (distance) C4'-P energy: -27.362
bonds (distance) P-C4' energy: -36.496
flat angles C4'-P-C4' energy: -30.298
flat angles P-C4'-P energy: -17.066
tors. eta vs tors. theta energy: -18.010
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: 5
=====================================
Write number: 3
Temperature: 1.100000
Total energy: -235.251791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.251791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.513380 (E_RNA)
where:
Base-Base interactions energy: -126.602
where: short stacking energy: -74.681
Base-Backbone interact. energy: -0.753
local terms energy: -118.158544
where:
bonds (distance) C4'-P energy: -26.622
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -30.997
flat angles P-C4'-P energy: -20.345
tors. eta vs tors. theta energy: -14.249
Dist. restrs. and SS energy: 10.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 3
Temperature: 1.150000
Total energy: -279.824514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.824514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.833251 (E_RNA)
where:
Base-Base interactions energy: -173.443
where: short stacking energy: -85.013
Base-Backbone interact. energy: -1.714
local terms energy: -118.473528
where:
bonds (distance) C4'-P energy: -33.523
bonds (distance) P-C4' energy: -23.273
flat angles C4'-P-C4' energy: -19.688
flat angles P-C4'-P energy: -23.146
tors. eta vs tors. theta energy: -18.844
Dist. restrs. and SS energy: 11.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.797 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 3
Temperature: 1.200000
Total energy: -198.515048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.515048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.067579 (E_RNA)
where:
Base-Base interactions energy: -98.370
where: short stacking energy: -73.070
Base-Backbone interact. energy: -0.533
local terms energy: -108.165330
where:
bonds (distance) C4'-P energy: -26.085
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -24.462
flat angles P-C4'-P energy: -17.054
tors. eta vs tors. theta energy: -8.993
Dist. restrs. and SS energy: 8.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -189.008206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.008206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.805664 (E_RNA)
where:
Base-Base interactions energy: -106.658
where: short stacking energy: -49.042
Base-Backbone interact. energy: -1.395
local terms energy: -95.753147
where:
bonds (distance) C4'-P energy: -25.205
bonds (distance) P-C4' energy: -30.401
flat angles C4'-P-C4' energy: -25.202
flat angles P-C4'-P energy: -8.674
tors. eta vs tors. theta energy: -6.271
Dist. restrs. and SS energy: 14.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 3
Temperature: 1.300000
Total energy: -189.420922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.420922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.277221 (E_RNA)
where:
Base-Base interactions energy: -92.351
where: short stacking energy: -55.763
Base-Backbone interact. energy: -0.760
local terms energy: -111.166669
where:
bonds (distance) C4'-P energy: -26.075
bonds (distance) P-C4' energy: -30.644
flat angles C4'-P-C4' energy: -17.802
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -17.871
Dist. restrs. and SS energy: 14.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 3
Temperature: 1.350000
Total energy: -143.006278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.006278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.719645 (E_RNA)
where:
Base-Base interactions energy: -67.527
where: short stacking energy: -43.430
Base-Backbone interact. energy: -1.338
local terms energy: -88.854383
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -25.556
flat angles C4'-P-C4' energy: -25.830
flat angles P-C4'-P energy: -8.118
tors. eta vs tors. theta energy: -4.977
Dist. restrs. and SS energy: 14.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 4
Temperature: 0.900000
Total energy: -439.188781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.188781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.956733 (E_RNA)
where:
Base-Base interactions energy: -299.702
where: short stacking energy: -119.661
Base-Backbone interact. energy: -2.921
local terms energy: -163.334487
where:
bonds (distance) C4'-P energy: -35.680
bonds (distance) P-C4' energy: -34.429
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -19.412
tors. eta vs tors. theta energy: -39.199
Dist. restrs. and SS energy: 26.768 (S_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: 4
Temperature: 0.950000
Total energy: -338.343387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.343387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.206069 (E_RNA)
where:
Base-Base interactions energy: -213.647
where: short stacking energy: -107.986
Base-Backbone interact. energy: -0.444
local terms energy: -139.169607
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -32.590
flat angles C4'-P-C4' energy: -38.321
flat angles P-C4'-P energy: -15.541
tors. eta vs tors. theta energy: -21.265
Dist. restrs. and SS energy: 14.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 4
Temperature: 1.000000
Total energy: -341.643658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.643658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.659678 (E_RNA)
where:
Base-Base interactions energy: -230.765
where: short stacking energy: -109.420
Base-Backbone interact. energy: -0.116
local terms energy: -127.778736
where:
bonds (distance) C4'-P energy: -23.958
bonds (distance) P-C4' energy: -26.599
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -20.359
tors. eta vs tors. theta energy: -25.060
Dist. restrs. and SS energy: 17.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 4
Temperature: 1.050000
Total energy: -302.830391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.830391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.200055 (E_RNA)
where:
Base-Base interactions energy: -181.133
where: short stacking energy: -86.337
Base-Backbone interact. energy: -0.309
local terms energy: -132.758651
where:
bonds (distance) C4'-P energy: -27.081
bonds (distance) P-C4' energy: -37.128
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -16.812
tors. eta vs tors. theta energy: -19.091
Dist. restrs. and SS energy: 11.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 4
Temperature: 1.100000
Total energy: -337.133773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.133773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.593051 (E_RNA)
where:
Base-Base interactions energy: -201.438
where: short stacking energy: -95.325
Base-Backbone interact. energy: 0.022
local terms energy: -142.176802
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -32.854
flat angles C4'-P-C4' energy: -33.975
flat angles P-C4'-P energy: -21.952
tors. eta vs tors. theta energy: -22.687
Dist. restrs. and SS energy: 6.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 4
Temperature: 1.150000
Total energy: -256.705392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.705392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.511836 (E_RNA)
where:
Base-Base interactions energy: -151.590
where: short stacking energy: -69.833
Base-Backbone interact. energy: -0.560
local terms energy: -111.361071
where:
bonds (distance) C4'-P energy: -23.336
bonds (distance) P-C4' energy: -32.797
flat angles C4'-P-C4' energy: -24.832
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -14.536
Dist. restrs. and SS energy: 6.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -240.921970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.921970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.584468 (E_RNA)
where:
Base-Base interactions energy: -132.019
where: short stacking energy: -68.780
Base-Backbone interact. energy: -0.201
local terms energy: -120.365199
where:
bonds (distance) C4'-P energy: -25.774
bonds (distance) P-C4' energy: -27.807
flat angles C4'-P-C4' energy: -26.587
flat angles P-C4'-P energy: -24.437
tors. eta vs tors. theta energy: -15.761
Dist. restrs. and SS energy: 11.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -162.198260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.198260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.171806 (E_RNA)
where:
Base-Base interactions energy: -61.026
where: short stacking energy: -51.487
Base-Backbone interact. energy: 0.257
local terms energy: -110.402501
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -35.383
flat angles C4'-P-C4' energy: -18.870
flat angles P-C4'-P energy: -21.636
tors. eta vs tors. theta energy: -6.441
Dist. restrs. and SS energy: 8.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -154.195772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.195772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.755440 (E_RNA)
where:
Base-Base interactions energy: -65.714
where: short stacking energy: -46.351
Base-Backbone interact. energy: -0.854
local terms energy: -100.186767
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -29.935
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -14.548
tors. eta vs tors. theta energy: -2.753
Dist. restrs. and SS energy: 12.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -146.626040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.626040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.081473 (E_RNA)
where:
Base-Base interactions energy: -63.748
where: short stacking energy: -33.738
Base-Backbone interact. energy: -0.020
local terms energy: -93.314209
where:
bonds (distance) C4'-P energy: -23.366
bonds (distance) P-C4' energy: -32.577
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: 9.463
Dist. restrs. and SS energy: 10.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 5
Temperature: 0.900000
Total energy: -427.215263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.215263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.518956 (E_RNA)
where:
Base-Base interactions energy: -294.477
where: short stacking energy: -121.073
Base-Backbone interact. energy: -0.458
local terms energy: -152.583910
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -31.641
flat angles C4'-P-C4' energy: -36.935
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -32.035
Dist. restrs. and SS energy: 20.304 (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: 1
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -373.471800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.471800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.640346 (E_RNA)
where:
Base-Base interactions energy: -227.615
where: short stacking energy: -109.153
Base-Backbone interact. energy: -0.544
local terms energy: -160.480737
where:
bonds (distance) C4'-P energy: -35.042
bonds (distance) P-C4' energy: -35.844
flat angles C4'-P-C4' energy: -37.231
flat angles P-C4'-P energy: -20.206
tors. eta vs tors. theta energy: -32.158
Dist. restrs. and SS energy: 15.169 (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: 3
=====================================
Write number: 5
Temperature: 1.000000
Total energy: -366.823271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.823271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.512870 (E_RNA)
where:
Base-Base interactions energy: -225.821
where: short stacking energy: -97.154
Base-Backbone interact. energy: -0.620
local terms energy: -149.072098
where:
bonds (distance) C4'-P energy: -31.520
bonds (distance) P-C4' energy: -35.553
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -22.388
tors. eta vs tors. theta energy: -24.251
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: 4, replica: 7
=====================================
Write number: 5
Temperature: 1.050000
Total energy: -382.049012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.049012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.134356 (E_RNA)
where:
Base-Base interactions energy: -232.391
where: short stacking energy: -115.306
Base-Backbone interact. energy: -0.472
local terms energy: -157.271816
where:
bonds (distance) C4'-P energy: -32.442
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -28.851
flat angles P-C4'-P energy: -22.074
tors. eta vs tors. theta energy: -40.318
Dist. restrs. and SS energy: 8.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 5
Temperature: 1.100000
Total energy: -294.552350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.552350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.376663 (E_RNA)
where:
Base-Base interactions energy: -166.050
where: short stacking energy: -88.532
Base-Backbone interact. energy: -0.565
local terms energy: -137.775370
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -34.724
flat angles C4'-P-C4' energy: -22.863
flat angles P-C4'-P energy: -27.170
tors. eta vs tors. theta energy: -21.496
Dist. restrs. and SS energy: 9.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -264.232545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.232545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.795449 (E_RNA)
where:
Base-Base interactions energy: -149.334
where: short stacking energy: -80.356
Base-Backbone interact. energy: 0.287
local terms energy: -121.748468
where:
bonds (distance) C4'-P energy: -30.181
bonds (distance) P-C4' energy: -31.090
flat angles C4'-P-C4' energy: -26.916
flat angles P-C4'-P energy: -11.570
tors. eta vs tors. theta energy: -21.992
Dist. restrs. and SS energy: 6.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 5
Temperature: 1.200000
Total energy: -288.993054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.993054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.845427 (E_RNA)
where:
Base-Base interactions energy: -184.336
where: short stacking energy: -72.265
Base-Backbone interact. energy: 1.280
local terms energy: -119.789435
where:
bonds (distance) C4'-P energy: -24.693
bonds (distance) P-C4' energy: -29.575
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: -17.251
Dist. restrs. and SS energy: 13.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 5
Temperature: 1.250000
Total energy: -184.708333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.708333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.316784 (E_RNA)
where:
Base-Base interactions energy: -96.444
where: short stacking energy: -70.303
Base-Backbone interact. energy: -0.500
local terms energy: -106.372158
where:
bonds (distance) C4'-P energy: -25.676
bonds (distance) P-C4' energy: -27.493
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -13.336
tors. eta vs tors. theta energy: -9.652
Dist. restrs. and SS energy: 18.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 5
Temperature: 1.300000
Total energy: -164.701919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.701919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.241327 (E_RNA)
where:
Base-Base interactions energy: -82.896
where: short stacking energy: -46.034
Base-Backbone interact. energy: 0.055
local terms energy: -102.400667
where:
bonds (distance) C4'-P energy: -22.979
bonds (distance) P-C4' energy: -32.870
flat angles C4'-P-C4' energy: -26.407
flat angles P-C4'-P energy: -15.676
tors. eta vs tors. theta energy: -4.469
Dist. restrs. and SS energy: 20.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 5
Temperature: 1.350000
Total energy: -164.007716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.007716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.191147 (E_RNA)
where:
Base-Base interactions energy: -92.408
where: short stacking energy: -53.239
Base-Backbone interact. energy: 1.430
local terms energy: -96.212547
where:
bonds (distance) C4'-P energy: -24.614
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -31.159
flat angles P-C4'-P energy: -16.440
tors. eta vs tors. theta energy: 2.537
Dist. restrs. and SS energy: 23.183 (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: 2
=====================================
Write number: 6
Temperature: 0.900000
Total energy: -438.693205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.693205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.760605 (E_RNA)
where:
Base-Base interactions energy: -305.171
where: short stacking energy: -121.269
Base-Backbone interact. energy: -1.178
local terms energy: -150.411725
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -16.977
tors. eta vs tors. theta energy: -33.203
Dist. restrs. and SS energy: 18.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -393.724173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.724173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.357194 (E_RNA)
where:
Base-Base interactions energy: -245.874
where: short stacking energy: -130.006
Base-Backbone interact. energy: -0.242
local terms energy: -157.241271
where:
bonds (distance) C4'-P energy: -32.993
bonds (distance) P-C4' energy: -35.531
flat angles C4'-P-C4' energy: -39.661
flat angles P-C4'-P energy: -17.406
tors. eta vs tors. theta energy: -31.650
Dist. restrs. and SS energy: 9.633 (S_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: 1.000000
Total energy: -405.712513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.712513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.605541 (E_RNA)
where:
Base-Base interactions energy: -255.534
where: short stacking energy: -122.003
Base-Backbone interact. energy: 0.456
local terms energy: -162.527361
where:
bonds (distance) C4'-P energy: -34.446
bonds (distance) P-C4' energy: -34.989
flat angles C4'-P-C4' energy: -35.514
flat angles P-C4'-P energy: -21.101
tors. eta vs tors. theta energy: -36.478
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: 4, replica: 3
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -365.031123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.031123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.257828 (E_RNA)
where:
Base-Base interactions energy: -238.137
where: short stacking energy: -109.487
Base-Backbone interact. energy: -0.962
local terms energy: -139.159332
where:
bonds (distance) C4'-P energy: -29.408
bonds (distance) P-C4' energy: -30.948
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -28.134
Dist. restrs. and SS energy: 13.227 (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: 6
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -304.033466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.033466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.407242 (E_RNA)
where:
Base-Base interactions energy: -184.036
where: short stacking energy: -108.696
Base-Backbone interact. energy: -0.573
local terms energy: -128.798288
where:
bonds (distance) C4'-P energy: -29.714
bonds (distance) P-C4' energy: -23.826
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -22.638
tors. eta vs tors. theta energy: -20.061
Dist. restrs. and SS energy: 9.374 (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: 4
=====================================
Write number: 6
Temperature: 1.150000
Total energy: -292.492320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.492320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.361059 (E_RNA)
where:
Base-Base interactions energy: -179.155
where: short stacking energy: -92.418
Base-Backbone interact. energy: -1.455
local terms energy: -127.751358
where:
bonds (distance) C4'-P energy: -30.092
bonds (distance) P-C4' energy: -28.515
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -16.474
tors. eta vs tors. theta energy: -19.812
Dist. restrs. and SS energy: 15.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 6
Temperature: 1.200000
Total energy: -275.624325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.624325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.093620 (E_RNA)
where:
Base-Base interactions energy: -185.123
where: short stacking energy: -85.769
Base-Backbone interact. energy: -0.694
local terms energy: -108.276710
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -26.213
flat angles C4'-P-C4' energy: -27.580
flat angles P-C4'-P energy: -15.163
tors. eta vs tors. theta energy: -14.242
Dist. restrs. and SS energy: 18.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 6
Temperature: 1.250000
Total energy: -161.398176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.398176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.744916 (E_RNA)
where:
Base-Base interactions energy: -67.726
where: short stacking energy: -44.237
Base-Backbone interact. energy: 0.468
local terms energy: -107.486741
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -28.896
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: 1.178
Dist. restrs. and SS energy: 13.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 6
Temperature: 1.300000
Total energy: -205.763036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.763036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.459954 (E_RNA)
where:
Base-Base interactions energy: -126.844
where: short stacking energy: -64.041
Base-Backbone interact. energy: -1.586
local terms energy: -96.029499
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -31.230
flat angles C4'-P-C4' energy: -25.406
flat angles P-C4'-P energy: -7.278
tors. eta vs tors. theta energy: -8.759
Dist. restrs. and SS energy: 18.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 6
Temperature: 1.350000
Total energy: -143.095545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.095545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.747449 (E_RNA)
where:
Base-Base interactions energy: -58.259
where: short stacking energy: -38.438
Base-Backbone interact. energy: -1.583
local terms energy: -100.905366
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -0.925
Dist. restrs. and SS energy: 17.652 (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: 2
=====================================
Write number: 7
Temperature: 0.900000
Total energy: -456.272360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.272360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.122295 (E_RNA)
where:
Base-Base interactions energy: -312.729
where: short stacking energy: -129.797
Base-Backbone interact. energy: -1.405
local terms energy: -160.988652
where:
bonds (distance) C4'-P energy: -32.497
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -38.182
Dist. restrs. and SS energy: 18.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 7
Temperature: 0.950000
Total energy: -413.573817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.573817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.137580 (E_RNA)
where:
Base-Base interactions energy: -266.543
where: short stacking energy: -118.969
Base-Backbone interact. energy: -0.369
local terms energy: -155.225215
where:
bonds (distance) C4'-P energy: -26.481
bonds (distance) P-C4' energy: -38.746
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -22.360
tors. eta vs tors. theta energy: -33.166
Dist. restrs. and SS energy: 8.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -391.154876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.154876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.015900 (E_RNA)
where:
Base-Base interactions energy: -258.991
where: short stacking energy: -101.406
Base-Backbone interact. energy: 0.874
local terms energy: -143.899714
where:
bonds (distance) C4'-P energy: -31.664
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -36.098
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -23.540
Dist. restrs. and SS energy: 10.861 (S_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: 7
Temperature: 1.050000
Total energy: -358.438050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.438050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.955974 (E_RNA)
where:
Base-Base interactions energy: -235.706
where: short stacking energy: -103.473
Base-Backbone interact. energy: -0.317
local terms energy: -133.933294
where:
bonds (distance) C4'-P energy: -32.041
bonds (distance) P-C4' energy: -31.447
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -10.248
tors. eta vs tors. theta energy: -32.361
Dist. restrs. and SS energy: 11.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -297.086794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.086794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.624226 (E_RNA)
where:
Base-Base interactions energy: -177.851
where: short stacking energy: -93.053
Base-Backbone interact. energy: 0.134
local terms energy: -130.906862
where:
bonds (distance) C4'-P energy: -29.463
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -25.512
Dist. restrs. and SS energy: 11.537 (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: 5
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -280.397554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.397554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.437483 (E_RNA)
where:
Base-Base interactions energy: -163.147
where: short stacking energy: -81.314
Base-Backbone interact. energy: -1.923
local terms energy: -126.367963
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -26.952
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -23.614
Dist. restrs. and SS energy: 11.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -253.655765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.655765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.617011 (E_RNA)
where:
Base-Base interactions energy: -131.619
where: short stacking energy: -62.399
Base-Backbone interact. energy: -0.411
local terms energy: -134.586969
where:
bonds (distance) C4'-P energy: -34.146
bonds (distance) P-C4' energy: -34.381
flat angles C4'-P-C4' energy: -31.639
flat angles P-C4'-P energy: -13.842
tors. eta vs tors. theta energy: -20.578
Dist. restrs. and SS energy: 12.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -193.721823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.721823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.375543 (E_RNA)
where:
Base-Base interactions energy: -117.392
where: short stacking energy: -64.829
Base-Backbone interact. energy: -2.472
local terms energy: -101.511951
where:
bonds (distance) C4'-P energy: -29.772
bonds (distance) P-C4' energy: -29.965
flat angles C4'-P-C4' energy: -17.658
flat angles P-C4'-P energy: -19.490
tors. eta vs tors. theta energy: -4.627
Dist. restrs. and SS energy: 27.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -172.794700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.794700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.140679 (E_RNA)
where:
Base-Base interactions energy: -73.964
where: short stacking energy: -54.660
Base-Backbone interact. energy: -1.021
local terms energy: -111.156250
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -33.903
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -18.790
tors. eta vs tors. theta energy: -2.314
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: 10, replica: 10
=====================================
Write number: 7
Temperature: 1.350000
Total energy: -157.863545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.863545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.924693 (E_RNA)
where:
Base-Base interactions energy: -73.977
where: short stacking energy: -40.907
Base-Backbone interact. energy: -1.497
local terms energy: -95.450997
where:
bonds (distance) C4'-P energy: -22.181
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -27.103
flat angles P-C4'-P energy: -12.372
tors. eta vs tors. theta energy: -5.730
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: 2
=====================================
Write number: 8
Temperature: 0.900000
Total energy: -446.808571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.808571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.509707 (E_RNA)
where:
Base-Base interactions energy: -317.252
where: short stacking energy: -124.890
Base-Backbone interact. energy: 0.789
local terms energy: -146.046474
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -33.175
flat angles C4'-P-C4' energy: -30.257
flat angles P-C4'-P energy: -17.718
tors. eta vs tors. theta energy: -36.706
Dist. restrs. and SS energy: 15.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 8
Temperature: 0.950000
Total energy: -426.219275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.219275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.663198 (E_RNA)
where:
Base-Base interactions energy: -273.978
where: short stacking energy: -129.370
Base-Backbone interact. energy: -0.129
local terms energy: -163.556641
where:
bonds (distance) C4'-P energy: -39.298
bonds (distance) P-C4' energy: -33.353
flat angles C4'-P-C4' energy: -28.707
flat angles P-C4'-P energy: -24.915
tors. eta vs tors. theta energy: -37.285
Dist. restrs. and SS energy: 11.444 (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: 1
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -396.025234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.025234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.981715 (E_RNA)
where:
Base-Base interactions energy: -250.566
where: short stacking energy: -98.675
Base-Backbone interact. energy: -2.416
local terms energy: -151.999749
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -34.743
flat angles P-C4'-P energy: -20.714
tors. eta vs tors. theta energy: -29.170
Dist. restrs. and SS energy: 8.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -373.284905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.284905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.539945 (E_RNA)
where:
Base-Base interactions energy: -233.692
where: short stacking energy: -100.135
Base-Backbone interact. energy: -0.129
local terms energy: -148.718367
where:
bonds (distance) C4'-P energy: -28.080
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -33.468
flat angles P-C4'-P energy: -27.340
tors. eta vs tors. theta energy: -33.822
Dist. restrs. and SS energy: 9.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -339.814913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.814913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.554956 (E_RNA)
where:
Base-Base interactions energy: -215.162
where: short stacking energy: -95.126
Base-Backbone interact. energy: -0.580
local terms energy: -136.812475
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -31.185
flat angles C4'-P-C4' energy: -33.111
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -25.403
Dist. restrs. and SS energy: 12.740 (S_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: 8
Temperature: 1.150000
Total energy: -223.959472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.959472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.635487 (E_RNA)
where:
Base-Base interactions energy: -106.157
where: short stacking energy: -63.690
Base-Backbone interact. energy: 1.591
local terms energy: -127.070192
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -35.951
flat angles C4'-P-C4' energy: -33.889
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -7.806
Dist. restrs. and SS energy: 7.676 (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: 4
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -207.951950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.951950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.288343 (E_RNA)
where:
Base-Base interactions energy: -97.521
where: short stacking energy: -64.446
Base-Backbone interact. energy: -0.579
local terms energy: -123.188117
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -33.392
flat angles C4'-P-C4' energy: -30.515
flat angles P-C4'-P energy: -16.543
tors. eta vs tors. theta energy: -17.861
Dist. restrs. and SS energy: 13.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -188.313711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.313711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.345006 (E_RNA)
where:
Base-Base interactions energy: -105.080
where: short stacking energy: -50.510
Base-Backbone interact. energy: -2.324
local terms energy: -93.940926
where:
bonds (distance) C4'-P energy: -24.979
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -27.578
flat angles P-C4'-P energy: -14.242
tors. eta vs tors. theta energy: 3.964
Dist. restrs. and SS energy: 13.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -140.668299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.668299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.156270 (E_RNA)
where:
Base-Base interactions energy: -73.968
where: short stacking energy: -32.557
Base-Backbone interact. energy: -1.613
local terms energy: -81.575732
where:
bonds (distance) C4'-P energy: -26.530
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -18.278
flat angles P-C4'-P energy: -13.188
tors. eta vs tors. theta energy: 5.906
Dist. restrs. and SS energy: 16.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -173.615124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.615124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.805106 (E_RNA)
where:
Base-Base interactions energy: -95.140
where: short stacking energy: -46.853
Base-Backbone interact. energy: -0.578
local terms energy: -98.087556
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -26.518
flat angles C4'-P-C4' energy: -28.282
flat angles P-C4'-P energy: -17.572
tors. eta vs tors. theta energy: 0.591
Dist. restrs. and SS energy: 20.190 (S_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: 9
Temperature: 0.900000
Total energy: -445.341982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.341982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.399790 (E_RNA)
where:
Base-Base interactions energy: -315.880
where: short stacking energy: -129.671
Base-Backbone interact. energy: -0.799
local terms energy: -148.720857
where:
bonds (distance) C4'-P energy: -36.753
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -32.974
flat angles P-C4'-P energy: -12.336
tors. eta vs tors. theta energy: -35.694
Dist. restrs. and SS energy: 20.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 9
Temperature: 0.950000
Total energy: -440.973076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.973076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.284170 (E_RNA)
where:
Base-Base interactions energy: -282.446
where: short stacking energy: -130.710
Base-Backbone interact. energy: -1.292
local terms energy: -165.545946
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -34.820
flat angles C4'-P-C4' energy: -37.031
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -42.081
Dist. restrs. and SS energy: 8.311 (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: 1
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -405.715017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.715017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.985954 (E_RNA)
where:
Base-Base interactions energy: -271.990
where: short stacking energy: -114.320
Base-Backbone interact. energy: -0.726
local terms energy: -143.269594
where:
bonds (distance) C4'-P energy: -32.034
bonds (distance) P-C4' energy: -28.294
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -15.437
tors. eta vs tors. theta energy: -33.847
Dist. restrs. and SS energy: 10.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -394.523458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.523458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.070647 (E_RNA)
where:
Base-Base interactions energy: -243.877
where: short stacking energy: -119.763
Base-Backbone interact. energy: -1.303
local terms energy: -163.890176
where:
bonds (distance) C4'-P energy: -36.172
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -32.285
flat angles P-C4'-P energy: -32.481
tors. eta vs tors. theta energy: -32.508
Dist. restrs. and SS energy: 14.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -364.050064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.050064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.362324 (E_RNA)
where:
Base-Base interactions energy: -236.338
where: short stacking energy: -118.119
Base-Backbone interact. energy: 0.075
local terms energy: -135.098752
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -34.613
Dist. restrs. and SS energy: 7.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 9
Temperature: 1.150000
Total energy: -241.709873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.709873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.620770 (E_RNA)
where:
Base-Base interactions energy: -136.668
where: short stacking energy: -73.662
Base-Backbone interact. energy: 0.061
local terms energy: -114.013486
where:
bonds (distance) C4'-P energy: -34.415
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -7.713
Dist. restrs. and SS energy: 8.911 (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: 4
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -196.280677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.280677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.966085 (E_RNA)
where:
Base-Base interactions energy: -91.291
where: short stacking energy: -67.177
Base-Backbone interact. energy: 1.059
local terms energy: -114.733504
where:
bonds (distance) C4'-P energy: -34.423
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -22.454
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -5.511
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: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -183.943798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.943798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.112555 (E_RNA)
where:
Base-Base interactions energy: -90.225
where: short stacking energy: -57.938
Base-Backbone interact. energy: -1.146
local terms energy: -110.741238
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -18.550
tors. eta vs tors. theta energy: -8.665
Dist. restrs. and SS energy: 18.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 9
Temperature: 1.300000
Total energy: -195.827801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.827801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.982943 (E_RNA)
where:
Base-Base interactions energy: -102.421
where: short stacking energy: -62.620
Base-Backbone interact. energy: 2.814
local terms energy: -106.375707
where:
bonds (distance) C4'-P energy: -26.628
bonds (distance) P-C4' energy: -29.505
flat angles C4'-P-C4' energy: -25.358
flat angles P-C4'-P energy: -9.446
tors. eta vs tors. theta energy: -15.439
Dist. restrs. and SS energy: 10.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -208.960349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.960349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.033271 (E_RNA)
where:
Base-Base interactions energy: -115.764
where: short stacking energy: -78.096
Base-Backbone interact. energy: -0.570
local terms energy: -107.698797
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -24.992
flat angles C4'-P-C4' energy: -23.694
flat angles P-C4'-P energy: -9.789
tors. eta vs tors. theta energy: -21.221
Dist. restrs. and SS energy: 15.073 (S_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: 10
Temperature: 0.900000
Total energy: -445.411835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.411835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.938203 (E_RNA)
where:
Base-Base interactions energy: -307.899
where: short stacking energy: -127.319
Base-Backbone interact. energy: 0.285
local terms energy: -155.324127
where:
bonds (distance) C4'-P energy: -32.670
bonds (distance) P-C4' energy: -35.977
flat angles C4'-P-C4' energy: -30.491
flat angles P-C4'-P energy: -19.896
tors. eta vs tors. theta energy: -36.290
Dist. restrs. and SS energy: 17.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -427.860529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.860529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.133639 (E_RNA)
where:
Base-Base interactions energy: -294.717
where: short stacking energy: -130.275
Base-Backbone interact. energy: 0.215
local terms energy: -140.630939
where:
bonds (distance) C4'-P energy: -28.385
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -25.056
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -35.647
Dist. restrs. and SS energy: 7.273 (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: 1
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -383.069521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.069521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.377487 (E_RNA)
where:
Base-Base interactions energy: -242.046
where: short stacking energy: -105.632
Base-Backbone interact. energy: -0.751
local terms energy: -150.580604
where:
bonds (distance) C4'-P energy: -28.455
bonds (distance) P-C4' energy: -31.999
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -35.530
Dist. restrs. and SS energy: 10.308 (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: 3
=====================================
Write number: 10
Temperature: 1.050000
Total energy: -450.933190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.933190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.506713 (E_RNA)
where:
Base-Base interactions energy: -292.760
where: short stacking energy: -144.877
Base-Backbone interact. energy: -0.064
local terms energy: -165.682602
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -34.104
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -44.757
Dist. restrs. and SS energy: 7.574 (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: 10
Temperature: 1.100000
Total energy: -371.019706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.019706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.942105 (E_RNA)
where:
Base-Base interactions energy: -248.295
where: short stacking energy: -118.688
Base-Backbone interact. energy: 0.288
local terms energy: -132.935039
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -16.032
tors. eta vs tors. theta energy: -31.998
Dist. restrs. and SS energy: 9.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -313.539342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.539342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.550518 (E_RNA)
where:
Base-Base interactions energy: -193.325
where: short stacking energy: -120.431
Base-Backbone interact. energy: 0.995
local terms energy: -135.220365
where:
bonds (distance) C4'-P energy: -19.760
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -23.106
tors. eta vs tors. theta energy: -26.842
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: 7, replica: 4
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -211.454660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.454660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.420377 (E_RNA)
where:
Base-Base interactions energy: -108.001
where: short stacking energy: -62.632
Base-Backbone interact. energy: 0.446
local terms energy: -114.864955
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -36.804
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -13.631
tors. eta vs tors. theta energy: -10.497
Dist. restrs. and SS energy: 10.966 (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: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -205.882553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.882553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.256663 (E_RNA)
where:
Base-Base interactions energy: -111.612
where: short stacking energy: -55.088
Base-Backbone interact. energy: -1.209
local terms energy: -107.435371
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -34.826
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -9.221
tors. eta vs tors. theta energy: -7.120
Dist. restrs. and SS energy: 14.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 10
Temperature: 1.300000
Total energy: -140.118753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.118753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.277307 (E_RNA)
where:
Base-Base interactions energy: -54.257
where: short stacking energy: -46.259
Base-Backbone interact. energy: 5.008
local terms energy: -101.028394
where:
bonds (distance) C4'-P energy: -31.126
bonds (distance) P-C4' energy: -31.446
flat angles C4'-P-C4' energy: -26.317
flat angles P-C4'-P energy: -19.717
tors. eta vs tors. theta energy: 7.578
Dist. restrs. and SS energy: 10.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 10
Temperature: 1.350000
Total energy: -145.964726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.964726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.961357 (E_RNA)
where:
Base-Base interactions energy: -66.014
where: short stacking energy: -53.732
Base-Backbone interact. energy: -0.689
local terms energy: -97.726632
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -19.718
flat angles P-C4'-P energy: -17.281
tors. eta vs tors. theta energy: -3.701
Dist. restrs. and SS energy: 17.997 (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: 2
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -459.885127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.885127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.341600 (E_RNA)
where:
Base-Base interactions energy: -322.511
where: short stacking energy: -123.476
Base-Backbone interact. energy: -1.642
local terms energy: -150.188446
where:
bonds (distance) C4'-P energy: -33.394
bonds (distance) P-C4' energy: -30.831
flat angles C4'-P-C4' energy: -30.308
flat angles P-C4'-P energy: -20.115
tors. eta vs tors. theta energy: -35.540
Dist. restrs. and SS energy: 14.456 (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: 11
Temperature: 0.950000
Total energy: -443.181657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.181657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.910440 (E_RNA)
where:
Base-Base interactions energy: -295.555
where: short stacking energy: -128.389
Base-Backbone interact. energy: -0.160
local terms energy: -154.195429
where:
bonds (distance) C4'-P energy: -31.006
bonds (distance) P-C4' energy: -29.761
flat angles C4'-P-C4' energy: -31.250
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -37.672
Dist. restrs. and SS energy: 6.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -399.299894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.299894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.261273 (E_RNA)
where:
Base-Base interactions energy: -257.810
where: short stacking energy: -118.259
Base-Backbone interact. energy: -0.539
local terms energy: -149.912017
where:
bonds (distance) C4'-P energy: -34.756
bonds (distance) P-C4' energy: -25.742
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -25.560
tors. eta vs tors. theta energy: -30.027
Dist. restrs. and SS energy: 8.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -429.181884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.181884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.411062 (E_RNA)
where:
Base-Base interactions energy: -277.206
where: short stacking energy: -123.013
Base-Backbone interact. energy: -0.006
local terms energy: -158.199487
where:
bonds (distance) C4'-P energy: -33.969
bonds (distance) P-C4' energy: -33.338
flat angles C4'-P-C4' energy: -30.898
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -43.297
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: 5, replica: 6
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -376.854723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.854723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.765510 (E_RNA)
where:
Base-Base interactions energy: -250.841
where: short stacking energy: -119.508
Base-Backbone interact. energy: -0.125
local terms energy: -133.799610
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -36.342
Dist. restrs. and SS energy: 7.911 (S_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: 11
Temperature: 1.150000
Total energy: -301.772611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.772611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.460919 (E_RNA)
where:
Base-Base interactions energy: -198.374
where: short stacking energy: -104.695
Base-Backbone interact. energy: 1.928
local terms energy: -132.014874
where:
bonds (distance) C4'-P energy: -31.328
bonds (distance) P-C4' energy: -33.989
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -11.582
tors. eta vs tors. theta energy: -26.953
Dist. restrs. and SS energy: 26.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -186.980523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.980523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.189155 (E_RNA)
where:
Base-Base interactions energy: -79.679
where: short stacking energy: -48.770
Base-Backbone interact. energy: -1.016
local terms energy: -116.494791
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -33.862
flat angles C4'-P-C4' energy: -23.021
flat angles P-C4'-P energy: -25.564
tors. eta vs tors. theta energy: -5.329
Dist. restrs. and SS energy: 10.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -186.711845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.711845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.689643 (E_RNA)
where:
Base-Base interactions energy: -87.978
where: short stacking energy: -48.708
Base-Backbone interact. energy: -1.872
local terms energy: -111.839815
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -31.435
flat angles C4'-P-C4' energy: -30.874
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: 2.100
Dist. restrs. and SS energy: 14.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 11
Temperature: 1.300000
Total energy: -157.502812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.502812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.079841 (E_RNA)
where:
Base-Base interactions energy: -87.745
where: short stacking energy: -55.445
Base-Backbone interact. energy: 5.610
local terms energy: -94.945051
where:
bonds (distance) C4'-P energy: -24.280
bonds (distance) P-C4' energy: -30.197
flat angles C4'-P-C4' energy: -27.275
flat angles P-C4'-P energy: -16.369
tors. eta vs tors. theta energy: 3.176
Dist. restrs. and SS energy: 19.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -127.033804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.033804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.605511 (E_RNA)
where:
Base-Base interactions energy: -54.241
where: short stacking energy: -37.440
Base-Backbone interact. energy: 1.714
local terms energy: -90.078202
where:
bonds (distance) C4'-P energy: -18.874
bonds (distance) P-C4' energy: -34.939
flat angles C4'-P-C4' energy: -29.300
flat angles P-C4'-P energy: -11.110
tors. eta vs tors. theta energy: 4.145
Dist. restrs. and SS energy: 15.572 (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: 12
Temperature: 0.900000
Total energy: -438.981516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.981516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.371762 (E_RNA)
where:
Base-Base interactions energy: -289.145
where: short stacking energy: -128.854
Base-Backbone interact. energy: 2.253
local terms energy: -160.479476
where:
bonds (distance) C4'-P energy: -35.742
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -35.947
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -37.200
Dist. restrs. and SS energy: 8.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -446.448682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.448682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.865850 (E_RNA)
where:
Base-Base interactions energy: -317.505
where: short stacking energy: -122.181
Base-Backbone interact. energy: 2.634
local terms energy: -146.994728
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -37.849
Dist. restrs. and SS energy: 15.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -431.496447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.496447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.925394 (E_RNA)
where:
Base-Base interactions energy: -280.550
where: short stacking energy: -125.799
Base-Backbone interact. energy: -0.142
local terms energy: -162.233492
where:
bonds (distance) C4'-P energy: -33.329
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -36.755
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -40.352
Dist. restrs. and SS energy: 11.429 (S_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: 12
Temperature: 1.050000
Total energy: -352.190042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.190042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.876205 (E_RNA)
where:
Base-Base interactions energy: -218.654
where: short stacking energy: -92.374
Base-Backbone interact. energy: 0.726
local terms energy: -143.947960
where:
bonds (distance) C4'-P energy: -33.747
bonds (distance) P-C4' energy: -33.720
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -22.958
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: 5, replica: 6
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -370.812480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.812480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.787943 (E_RNA)
where:
Base-Base interactions energy: -246.674
where: short stacking energy: -106.602
Base-Backbone interact. energy: 0.589
local terms energy: -135.703457
where:
bonds (distance) C4'-P energy: -38.145
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -7.614
tors. eta vs tors. theta energy: -30.277
Dist. restrs. and SS energy: 10.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 12
Temperature: 1.150000
Total energy: -279.679570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.679570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.282696 (E_RNA)
where:
Base-Base interactions energy: -170.541
where: short stacking energy: -91.563
Base-Backbone interact. energy: -0.392
local terms energy: -127.349301
where:
bonds (distance) C4'-P energy: -22.952
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -32.870
flat angles P-C4'-P energy: -24.019
tors. eta vs tors. theta energy: -17.695
Dist. restrs. and SS energy: 18.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -222.562997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.562997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.143689 (E_RNA)
where:
Base-Base interactions energy: -132.556
where: short stacking energy: -65.154
Base-Backbone interact. energy: 0.124
local terms energy: -107.711501
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -22.054
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -5.362
Dist. restrs. and SS energy: 17.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -209.124008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.124008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.388635 (E_RNA)
where:
Base-Base interactions energy: -101.054
where: short stacking energy: -51.623
Base-Backbone interact. energy: -0.453
local terms energy: -118.880960
where:
bonds (distance) C4'-P energy: -33.236
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -5.335
Dist. restrs. and SS energy: 9.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -168.004536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.004536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.263724 (E_RNA)
where:
Base-Base interactions energy: -97.305
where: short stacking energy: -43.057
Base-Backbone interact. energy: 2.157
local terms energy: -94.115198
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -22.409
flat angles C4'-P-C4' energy: -24.778
flat angles P-C4'-P energy: -21.368
tors. eta vs tors. theta energy: 0.545
Dist. restrs. and SS energy: 21.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -138.052743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.052743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.823942 (E_RNA)
where:
Base-Base interactions energy: -44.440
where: short stacking energy: -42.658
Base-Backbone interact. energy: 2.010
local terms energy: -110.394328
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -23.187
flat angles P-C4'-P energy: -20.990
tors. eta vs tors. theta energy: -0.751
Dist. restrs. and SS energy: 14.771 (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: 7
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -459.238789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.238789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.553040 (E_RNA)
where:
Base-Base interactions energy: -303.618
where: short stacking energy: -136.712
Base-Backbone interact. energy: 0.168
local terms energy: -166.102501
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -38.041
flat angles C4'-P-C4' energy: -33.817
flat angles P-C4'-P energy: -21.785
tors. eta vs tors. theta energy: -40.434
Dist. restrs. and SS energy: 10.314 (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: 2
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -451.521077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.521077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.526702 (E_RNA)
where:
Base-Base interactions energy: -311.681
where: short stacking energy: -128.539
Base-Backbone interact. energy: -0.743
local terms energy: -157.103336
where:
bonds (distance) C4'-P energy: -27.281
bonds (distance) P-C4' energy: -37.603
flat angles C4'-P-C4' energy: -37.495
flat angles P-C4'-P energy: -16.334
tors. eta vs tors. theta energy: -38.390
Dist. restrs. and SS energy: 18.006 (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: 3
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -417.662026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.662026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.011455 (E_RNA)
where:
Base-Base interactions energy: -275.636
where: short stacking energy: -129.480
Base-Backbone interact. energy: -1.472
local terms energy: -156.903728
where:
bonds (distance) C4'-P energy: -30.635
bonds (distance) P-C4' energy: -33.718
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -35.980
Dist. restrs. and SS energy: 16.349 (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: 1
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -368.856363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.856363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.630812 (E_RNA)
where:
Base-Base interactions energy: -226.346
where: short stacking energy: -93.122
Base-Backbone interact. energy: 0.667
local terms energy: -153.952518
where:
bonds (distance) C4'-P energy: -35.230
bonds (distance) P-C4' energy: -40.708
flat angles C4'-P-C4' energy: -32.487
flat angles P-C4'-P energy: -20.860
tors. eta vs tors. theta energy: -24.668
Dist. restrs. and SS energy: 10.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -338.672204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.672204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.530967 (E_RNA)
where:
Base-Base interactions energy: -207.301
where: short stacking energy: -101.112
Base-Backbone interact. energy: -0.403
local terms energy: -137.827338
where:
bonds (distance) C4'-P energy: -24.462
bonds (distance) P-C4' energy: -40.198
flat angles C4'-P-C4' energy: -26.541
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -26.842
Dist. restrs. and SS energy: 6.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -299.810761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.810761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.836061 (E_RNA)
where:
Base-Base interactions energy: -189.787
where: short stacking energy: -97.068
Base-Backbone interact. energy: -0.521
local terms energy: -123.527814
where:
bonds (distance) C4'-P energy: -29.140
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -25.275
Dist. restrs. and SS energy: 14.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -259.231300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.231300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.610384 (E_RNA)
where:
Base-Base interactions energy: -144.760
where: short stacking energy: -89.550
Base-Backbone interact. energy: -1.131
local terms energy: -132.719042
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -32.703
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -25.223
Dist. restrs. and SS energy: 19.379 (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: 8
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -169.679192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.679192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.675588 (E_RNA)
where:
Base-Base interactions energy: -97.294
where: short stacking energy: -64.074
Base-Backbone interact. energy: -0.709
local terms energy: -89.672777
where:
bonds (distance) C4'-P energy: -28.926
bonds (distance) P-C4' energy: -21.255
flat angles C4'-P-C4' energy: -23.120
flat angles P-C4'-P energy: -16.751
tors. eta vs tors. theta energy: 0.379
Dist. restrs. and SS energy: 17.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -168.891513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.891513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.580632 (E_RNA)
where:
Base-Base interactions energy: -81.982
where: short stacking energy: -53.345
Base-Backbone interact. energy: 0.718
local terms energy: -96.316600
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -28.047
flat angles P-C4'-P energy: -18.211
tors. eta vs tors. theta energy: -7.049
Dist. restrs. and SS energy: 8.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 13
Temperature: 1.350000
Total energy: -171.573815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.573815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.798569 (E_RNA)
where:
Base-Base interactions energy: -80.560
where: short stacking energy: -41.485
Base-Backbone interact. energy: -2.728
local terms energy: -106.976116
where:
bonds (distance) C4'-P energy: -30.875
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -25.915
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -0.965
Dist. restrs. and SS energy: 18.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 14
Temperature: 0.900000
Total energy: -444.977946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.977946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.778233 (E_RNA)
where:
Base-Base interactions energy: -305.887
where: short stacking energy: -131.986
Base-Backbone interact. energy: -1.430
local terms energy: -152.460789
where:
bonds (distance) C4'-P energy: -26.745
bonds (distance) P-C4' energy: -30.603
flat angles C4'-P-C4' energy: -31.366
flat angles P-C4'-P energy: -23.972
tors. eta vs tors. theta energy: -39.775
Dist. restrs. and SS energy: 14.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -448.478785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.478785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.838182 (E_RNA)
where:
Base-Base interactions energy: -304.479
where: short stacking energy: -140.363
Base-Backbone interact. energy: -1.262
local terms energy: -158.097112
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -35.520
flat angles C4'-P-C4' energy: -31.386
flat angles P-C4'-P energy: -14.342
tors. eta vs tors. theta energy: -45.323
Dist. restrs. and SS energy: 15.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -443.704589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.704589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.568248 (E_RNA)
where:
Base-Base interactions energy: -291.748
where: short stacking energy: -142.442
Base-Backbone interact. energy: -0.557
local terms energy: -162.263384
where:
bonds (distance) C4'-P energy: -30.096
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -30.990
flat angles P-C4'-P energy: -26.575
tors. eta vs tors. theta energy: -42.492
Dist. restrs. and SS energy: 10.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -349.554214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.554214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.914700 (E_RNA)
where:
Base-Base interactions energy: -223.075
where: short stacking energy: -108.954
Base-Backbone interact. energy: -1.649
local terms energy: -133.190616
where:
bonds (distance) C4'-P energy: -30.596
bonds (distance) P-C4' energy: -38.186
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -14.156
tors. eta vs tors. theta energy: -25.632
Dist. restrs. and SS energy: 8.360 (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: 6
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -355.864821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.864821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.029147 (E_RNA)
where:
Base-Base interactions energy: -240.869
where: short stacking energy: -103.317
Base-Backbone interact. energy: 0.805
local terms energy: -127.965220
where:
bonds (distance) C4'-P energy: -35.392
bonds (distance) P-C4' energy: -24.856
flat angles C4'-P-C4' energy: -23.449
flat angles P-C4'-P energy: -16.198
tors. eta vs tors. theta energy: -28.071
Dist. restrs. and SS energy: 12.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -283.868845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.868845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.855615 (E_RNA)
where:
Base-Base interactions energy: -170.618
where: short stacking energy: -90.817
Base-Backbone interact. energy: 0.667
local terms energy: -127.904958
where:
bonds (distance) C4'-P energy: -21.066
bonds (distance) P-C4' energy: -32.941
flat angles C4'-P-C4' energy: -32.303
flat angles P-C4'-P energy: -17.712
tors. eta vs tors. theta energy: -23.883
Dist. restrs. and SS energy: 13.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -268.948550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.948550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.424070 (E_RNA)
where:
Base-Base interactions energy: -160.110
where: short stacking energy: -78.528
Base-Backbone interact. energy: -0.920
local terms energy: -122.393827
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -32.165
flat angles C4'-P-C4' energy: -31.681
flat angles P-C4'-P energy: -16.167
tors. eta vs tors. theta energy: -15.493
Dist. restrs. and SS energy: 14.476 (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: 8
=====================================
Write number: 14
Temperature: 1.250000
Total energy: -149.352113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.352113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.805107 (E_RNA)
where:
Base-Base interactions energy: -48.444
where: short stacking energy: -42.658
Base-Backbone interact. energy: -0.574
local terms energy: -116.786777
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -33.781
flat angles P-C4'-P energy: -22.058
tors. eta vs tors. theta energy: -1.970
Dist. restrs. and SS energy: 16.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 14
Temperature: 1.300000
Total energy: -161.418760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.418760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.409846 (E_RNA)
where:
Base-Base interactions energy: -70.430
where: short stacking energy: -50.399
Base-Backbone interact. energy: -0.053
local terms energy: -108.927014
where:
bonds (distance) C4'-P energy: -30.213
bonds (distance) P-C4' energy: -33.141
flat angles C4'-P-C4' energy: -37.284
flat angles P-C4'-P energy: -11.746
tors. eta vs tors. theta energy: 3.457
Dist. restrs. and SS energy: 17.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -145.739910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.739910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.531396 (E_RNA)
where:
Base-Base interactions energy: -68.110
where: short stacking energy: -44.224
Base-Backbone interact. energy: 2.708
local terms energy: -92.129309
where:
bonds (distance) C4'-P energy: -23.684
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -18.101
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: 0.906
Dist. restrs. and SS energy: 11.791 (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: 2
=====================================
Write number: 15
Temperature: 0.900000
Total energy: -476.567563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.567563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.828896 (E_RNA)
where:
Base-Base interactions energy: -334.999
where: short stacking energy: -135.175
Base-Backbone interact. energy: -0.086
local terms energy: -154.743740
where:
bonds (distance) C4'-P energy: -32.864
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -29.958
flat angles P-C4'-P energy: -22.979
tors. eta vs tors. theta energy: -37.238
Dist. restrs. and SS energy: 13.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -468.661766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.661766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.644087 (E_RNA)
where:
Base-Base interactions energy: -308.353
where: short stacking energy: -144.367
Base-Backbone interact. energy: -0.532
local terms energy: -167.758565
where:
bonds (distance) C4'-P energy: -31.624
bonds (distance) P-C4' energy: -34.753
flat angles C4'-P-C4' energy: -35.352
flat angles P-C4'-P energy: -20.288
tors. eta vs tors. theta energy: -45.742
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: 3, replica: 7
=====================================
Write number: 15
Temperature: 1.000000
Total energy: -424.678328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.678328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.128354 (E_RNA)
where:
Base-Base interactions energy: -273.183
where: short stacking energy: -129.714
Base-Backbone interact. energy: -0.223
local terms energy: -164.722163
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -36.138
flat angles C4'-P-C4' energy: -33.714
flat angles P-C4'-P energy: -22.297
tors. eta vs tors. theta energy: -41.084
Dist. restrs. and SS energy: 13.450 (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: 6
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -409.922440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.922440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.170145 (E_RNA)
where:
Base-Base interactions energy: -263.166
where: short stacking energy: -115.216
Base-Backbone interact. energy: -0.437
local terms energy: -154.567319
where:
bonds (distance) C4'-P energy: -32.015
bonds (distance) P-C4' energy: -26.607
flat angles C4'-P-C4' energy: -39.659
flat angles P-C4'-P energy: -20.948
tors. eta vs tors. theta energy: -35.337
Dist. restrs. and SS energy: 8.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -308.182380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.182380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.382799 (E_RNA)
where:
Base-Base interactions energy: -179.685
where: short stacking energy: -109.669
Base-Backbone interact. energy: -0.965
local terms energy: -137.732931
where:
bonds (distance) C4'-P energy: -28.086
bonds (distance) P-C4' energy: -34.145
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: -27.257
Dist. restrs. and SS energy: 10.200 (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: 5
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -272.259830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.259830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.412399 (E_RNA)
where:
Base-Base interactions energy: -171.369
where: short stacking energy: -85.802
Base-Backbone interact. energy: -0.605
local terms energy: -113.437426
where:
bonds (distance) C4'-P energy: -23.402
bonds (distance) P-C4' energy: -29.208
flat angles C4'-P-C4' energy: -26.647
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: -14.259
Dist. restrs. and SS energy: 13.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 15
Temperature: 1.200000
Total energy: -281.045517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.045517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.386211 (E_RNA)
where:
Base-Base interactions energy: -168.214
where: short stacking energy: -76.741
Base-Backbone interact. energy: -1.322
local terms energy: -128.851146
where:
bonds (distance) C4'-P energy: -23.512
bonds (distance) P-C4' energy: -31.218
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -21.077
Dist. restrs. and SS energy: 17.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -163.001849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.058617 (E_RNA)
where:
Base-Base interactions energy: -79.861
where: short stacking energy: -52.593
Base-Backbone interact. energy: -1.625
local terms energy: -97.572835
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -29.256
flat angles C4'-P-C4' energy: -20.711
flat angles P-C4'-P energy: -14.378
tors. eta vs tors. theta energy: -5.700
Dist. restrs. and SS energy: 16.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -170.049603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.049603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.547049 (E_RNA)
where:
Base-Base interactions energy: -75.413
where: short stacking energy: -44.338
Base-Backbone interact. energy: -0.762
local terms energy: -104.371424
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -28.651
flat angles C4'-P-C4' energy: -20.569
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -12.648
Dist. restrs. and SS energy: 10.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -154.823976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.823976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.617110 (E_RNA)
where:
Base-Base interactions energy: -65.020
where: short stacking energy: -39.676
Base-Backbone interact. energy: -0.809
local terms energy: -100.875883
where:
bonds (distance) C4'-P energy: -34.207
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -29.824
flat angles P-C4'-P energy: -9.626
tors. eta vs tors. theta energy: 2.862
Dist. restrs. and SS energy: 11.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -480.601782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.601782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.640184 (E_RNA)
where:
Base-Base interactions energy: -320.042
where: short stacking energy: -136.337
Base-Backbone interact. energy: -0.315
local terms energy: -166.283119
where:
bonds (distance) C4'-P energy: -33.095
bonds (distance) P-C4' energy: -36.505
flat angles C4'-P-C4' energy: -30.899
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -44.853
Dist. restrs. and SS energy: 6.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -472.599558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.599558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.450060 (E_RNA)
where:
Base-Base interactions energy: -331.482
where: short stacking energy: -133.056
Base-Backbone interact. energy: 0.907
local terms energy: -156.874769
where:
bonds (distance) C4'-P energy: -34.237
bonds (distance) P-C4' energy: -33.295
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -37.341
Dist. restrs. and SS energy: 14.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -429.143493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.143493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.504236 (E_RNA)
where:
Base-Base interactions energy: -280.919
where: short stacking energy: -139.023
Base-Backbone interact. energy: -2.089
local terms energy: -157.496104
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -33.749
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -43.345
Dist. restrs. and SS energy: 11.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -407.029789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.029789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.780881 (E_RNA)
where:
Base-Base interactions energy: -266.041
where: short stacking energy: -97.782
Base-Backbone interact. energy: -0.542
local terms energy: -150.198345
where:
bonds (distance) C4'-P energy: -33.098
bonds (distance) P-C4' energy: -31.236
flat angles C4'-P-C4' energy: -37.594
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -31.892
Dist. restrs. and SS energy: 9.751 (S_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: 16
Temperature: 1.100000
Total energy: -333.191912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.191912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.323402 (E_RNA)
where:
Base-Base interactions energy: -199.905
where: short stacking energy: -98.864
Base-Backbone interact. energy: -1.247
local terms energy: -140.171543
where:
bonds (distance) C4'-P energy: -27.104
bonds (distance) P-C4' energy: -34.647
flat angles C4'-P-C4' energy: -35.217
flat angles P-C4'-P energy: -17.436
tors. eta vs tors. theta energy: -25.767
Dist. restrs. and SS energy: 8.131 (S_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: 16
Temperature: 1.150000
Total energy: -273.579337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.579337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.256241 (E_RNA)
where:
Base-Base interactions energy: -169.101
where: short stacking energy: -76.895
Base-Backbone interact. energy: -2.359
local terms energy: -117.796571
where:
bonds (distance) C4'-P energy: -23.023
bonds (distance) P-C4' energy: -31.417
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: -17.073
Dist. restrs. and SS energy: 15.677 (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: 4
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -271.743438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.743438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.518552 (E_RNA)
where:
Base-Base interactions energy: -164.988
where: short stacking energy: -83.716
Base-Backbone interact. energy: -0.847
local terms energy: -121.683378
where:
bonds (distance) C4'-P energy: -28.854
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -29.677
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: -14.133
Dist. restrs. and SS energy: 15.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -154.210528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.210528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.474348 (E_RNA)
where:
Base-Base interactions energy: -85.536
where: short stacking energy: -74.438
Base-Backbone interact. energy: -3.202
local terms energy: -80.736512
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -16.609
flat angles C4'-P-C4' energy: -19.540
flat angles P-C4'-P energy: -7.670
tors. eta vs tors. theta energy: -9.253
Dist. restrs. and SS energy: 15.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 16
Temperature: 1.300000
Total energy: -135.468111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.468111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.427784 (E_RNA)
where:
Base-Base interactions energy: -56.465
where: short stacking energy: -43.917
Base-Backbone interact. energy: 0.987
local terms energy: -95.503554
where:
bonds (distance) C4'-P energy: -22.742
bonds (distance) P-C4' energy: -32.619
flat angles C4'-P-C4' energy: -32.724
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: 6.872
Dist. restrs. and SS energy: 14.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -160.442014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.442014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.897923 (E_RNA)
where:
Base-Base interactions energy: -80.358
where: short stacking energy: -60.764
Base-Backbone interact. energy: -0.380
local terms energy: -94.160641
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -26.888
flat angles C4'-P-C4' energy: -20.692
flat angles P-C4'-P energy: -8.446
tors. eta vs tors. theta energy: -8.618
Dist. restrs. and SS energy: 14.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -488.393014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.393014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.732418 (E_RNA)
where:
Base-Base interactions energy: -325.227
where: short stacking energy: -146.679
Base-Backbone interact. energy: -0.259
local terms energy: -168.246934
where:
bonds (distance) C4'-P energy: -36.693
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -32.373
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -45.215
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: 2, replica: 2
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -469.986858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.986858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.166932 (E_RNA)
where:
Base-Base interactions energy: -320.795
where: short stacking energy: -132.531
Base-Backbone interact. energy: -1.205
local terms energy: -165.167866
where:
bonds (distance) C4'-P energy: -35.034
bonds (distance) P-C4' energy: -34.624
flat angles C4'-P-C4' energy: -31.887
flat angles P-C4'-P energy: -22.881
tors. eta vs tors. theta energy: -40.743
Dist. restrs. and SS energy: 17.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -417.361351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.361351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.505969 (E_RNA)
where:
Base-Base interactions energy: -265.673
where: short stacking energy: -124.596
Base-Backbone interact. energy: -0.496
local terms energy: -159.337331
where:
bonds (distance) C4'-P energy: -33.420
bonds (distance) P-C4' energy: -31.731
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -19.757
tors. eta vs tors. theta energy: -41.981
Dist. restrs. and SS energy: 8.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -422.357740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.357740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.104150 (E_RNA)
where:
Base-Base interactions energy: -299.967
where: short stacking energy: -115.820
Base-Backbone interact. energy: -1.020
local terms energy: -128.117696
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -28.747
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -19.431
tors. eta vs tors. theta energy: -28.034
Dist. restrs. and SS energy: 6.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 17
Temperature: 1.100000
Total energy: -359.413518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.413518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.762565 (E_RNA)
where:
Base-Base interactions energy: -219.816
where: short stacking energy: -96.510
Base-Backbone interact. energy: -0.437
local terms energy: -149.509710
where:
bonds (distance) C4'-P energy: -31.233
bonds (distance) P-C4' energy: -37.244
flat angles C4'-P-C4' energy: -32.466
flat angles P-C4'-P energy: -23.328
tors. eta vs tors. theta energy: -25.238
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: 6, replica: 5
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -265.711048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.711048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.403745 (E_RNA)
where:
Base-Base interactions energy: -157.052
where: short stacking energy: -82.688
Base-Backbone interact. energy: -3.073
local terms energy: -122.279184
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -31.253
flat angles P-C4'-P energy: -24.980
tors. eta vs tors. theta energy: -15.089
Dist. restrs. and SS energy: 16.693 (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: 4
=====================================
Write number: 17
Temperature: 1.200000
Total energy: -286.674710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.674710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.024309 (E_RNA)
where:
Base-Base interactions energy: -173.361
where: short stacking energy: -74.248
Base-Backbone interact. energy: 1.101
local terms energy: -130.764130
where:
bonds (distance) C4'-P energy: -30.007
bonds (distance) P-C4' energy: -35.006
flat angles C4'-P-C4' energy: -22.332
flat angles P-C4'-P energy: -24.666
tors. eta vs tors. theta energy: -18.752
Dist. restrs. and SS energy: 16.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -174.058364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.058364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.162819 (E_RNA)
where:
Base-Base interactions energy: -89.903
where: short stacking energy: -51.013
Base-Backbone interact. energy: -1.942
local terms energy: -103.316999
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -26.083
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -1.014
Dist. restrs. and SS energy: 21.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 17
Temperature: 1.300000
Total energy: -143.892271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.892271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.226147 (E_RNA)
where:
Base-Base interactions energy: -72.378
where: short stacking energy: -41.833
Base-Backbone interact. energy: 0.215
local terms energy: -94.062798
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -33.788
flat angles C4'-P-C4' energy: -17.403
flat angles P-C4'-P energy: -13.032
tors. eta vs tors. theta energy: -5.121
Dist. restrs. and SS energy: 22.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 17
Temperature: 1.350000
Total energy: -129.516352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.516352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.740474 (E_RNA)
where:
Base-Base interactions energy: -73.379
where: short stacking energy: -40.728
Base-Backbone interact. energy: -0.307
local terms energy: -78.055300
where:
bonds (distance) C4'-P energy: -30.157
bonds (distance) P-C4' energy: -25.690
flat angles C4'-P-C4' energy: -20.720
flat angles P-C4'-P energy: -4.344
tors. eta vs tors. theta energy: 2.855
Dist. restrs. and SS energy: 22.224 (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: 18
Temperature: 0.900000
Total energy: -489.576452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.576452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.882383 (E_RNA)
where:
Base-Base interactions energy: -341.300
where: short stacking energy: -123.317
Base-Backbone interact. energy: -1.039
local terms energy: -160.543036
where:
bonds (distance) C4'-P energy: -31.674
bonds (distance) P-C4' energy: -30.503
flat angles C4'-P-C4' energy: -36.344
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -38.705
Dist. restrs. and SS energy: 13.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -473.905433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.905433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.489884 (E_RNA)
where:
Base-Base interactions energy: -316.622
where: short stacking energy: -143.906
Base-Backbone interact. energy: -0.414
local terms energy: -163.453689
where:
bonds (distance) C4'-P energy: -28.598
bonds (distance) P-C4' energy: -33.812
flat angles C4'-P-C4' energy: -35.918
flat angles P-C4'-P energy: -19.423
tors. eta vs tors. theta energy: -45.703
Dist. restrs. and SS energy: 6.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -427.056176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.056176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.702260 (E_RNA)
where:
Base-Base interactions energy: -273.411
where: short stacking energy: -130.166
Base-Backbone interact. energy: -0.878
local terms energy: -161.413551
where:
bonds (distance) C4'-P energy: -33.726
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -23.425
tors. eta vs tors. theta energy: -38.288
Dist. restrs. and SS energy: 8.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -412.951596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.951596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.439575 (E_RNA)
where:
Base-Base interactions energy: -281.993
where: short stacking energy: -115.793
Base-Backbone interact. energy: -0.405
local terms energy: -138.041327
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -29.376
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -34.164
Dist. restrs. and SS energy: 7.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -351.973421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.973421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.197339 (E_RNA)
where:
Base-Base interactions energy: -219.327
where: short stacking energy: -97.610
Base-Backbone interact. energy: -0.499
local terms energy: -142.372020
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -27.791
flat angles C4'-P-C4' energy: -35.953
flat angles P-C4'-P energy: -23.762
tors. eta vs tors. theta energy: -29.273
Dist. restrs. and SS energy: 10.224 (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: 5
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -296.147851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.147851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.082363 (E_RNA)
where:
Base-Base interactions energy: -189.957
where: short stacking energy: -99.583
Base-Backbone interact. energy: 0.423
local terms energy: -126.184280
where:
bonds (distance) C4'-P energy: -25.753
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -24.712
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -24.128
Dist. restrs. and SS energy: 16.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.635 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -289.877273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.877273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.234771 (E_RNA)
where:
Base-Base interactions energy: -182.588
where: short stacking energy: -83.237
Base-Backbone interact. energy: -0.862
local terms energy: -124.784698
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -19.704
Dist. restrs. and SS energy: 18.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -172.104670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.104670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.036899 (E_RNA)
where:
Base-Base interactions energy: -84.054
where: short stacking energy: -54.975
Base-Backbone interact. energy: -0.398
local terms energy: -102.260785
where:
bonds (distance) C4'-P energy: -23.611
bonds (distance) P-C4' energy: -30.548
flat angles C4'-P-C4' energy: -26.788
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -7.591
Dist. restrs. and SS energy: 13.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -156.890744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.890744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.898293 (E_RNA)
where:
Base-Base interactions energy: -76.285
where: short stacking energy: -45.569
Base-Backbone interact. energy: -1.544
local terms energy: -95.069179
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -32.336
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -6.108
tors. eta vs tors. theta energy: -0.079
Dist. restrs. and SS energy: 16.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -151.587458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.587458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.764849 (E_RNA)
where:
Base-Base interactions energy: -73.058
where: short stacking energy: -40.801
Base-Backbone interact. energy: -1.037
local terms energy: -88.837020
where:
bonds (distance) C4'-P energy: -19.571
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -19.571
tors. eta vs tors. theta energy: -1.302
Dist. restrs. and SS energy: 11.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 19
Temperature: 0.900000
Total energy: -481.913912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.913912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.382633 (E_RNA)
where:
Base-Base interactions energy: -335.141
where: short stacking energy: -119.288
Base-Backbone interact. energy: -0.930
local terms energy: -159.311451
where:
bonds (distance) C4'-P energy: -27.934
bonds (distance) P-C4' energy: -38.824
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -24.625
tors. eta vs tors. theta energy: -33.587
Dist. restrs. and SS energy: 13.469 (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: 7
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -438.664182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.664182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.968444 (E_RNA)
where:
Base-Base interactions energy: -271.844
where: short stacking energy: -126.587
Base-Backbone interact. energy: -0.546
local terms energy: -175.578712
where:
bonds (distance) C4'-P energy: -37.338
bonds (distance) P-C4' energy: -35.764
flat angles C4'-P-C4' energy: -34.319
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -43.108
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: 3, replica: 3
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -463.751993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.751993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.303731 (E_RNA)
where:
Base-Base interactions energy: -290.020
where: short stacking energy: -124.774
Base-Backbone interact. energy: -1.043
local terms energy: -179.240172
where:
bonds (distance) C4'-P energy: -38.288
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -34.859
flat angles P-C4'-P energy: -27.359
tors. eta vs tors. theta energy: -45.924
Dist. restrs. and SS energy: 6.552 (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: 6
=====================================
Write number: 19
Temperature: 1.050000
Total energy: -435.404638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.404638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.817642 (E_RNA)
where:
Base-Base interactions energy: -288.474
where: short stacking energy: -120.840
Base-Backbone interact. energy: 0.076
local terms energy: -155.419814
where:
bonds (distance) C4'-P energy: -34.112
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -24.067
tors. eta vs tors. theta energy: -37.532
Dist. restrs. and SS energy: 8.413 (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: 1
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -366.557286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.557286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.751718 (E_RNA)
where:
Base-Base interactions energy: -243.051
where: short stacking energy: -109.533
Base-Backbone interact. energy: -1.252
local terms energy: -131.448678
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -30.854
flat angles C4'-P-C4' energy: -33.833
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -24.959
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: 6, replica: 5
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -298.016136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.016136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.164130 (E_RNA)
where:
Base-Base interactions energy: -188.948
where: short stacking energy: -88.175
Base-Backbone interact. energy: -0.333
local terms energy: -126.883565
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -30.694
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -17.148
Dist. restrs. and SS energy: 18.148 (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: 4
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -250.623018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.623018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.636459 (E_RNA)
where:
Base-Base interactions energy: -141.763
where: short stacking energy: -77.037
Base-Backbone interact. energy: -0.422
local terms energy: -125.451613
where:
bonds (distance) C4'-P energy: -24.326
bonds (distance) P-C4' energy: -35.582
flat angles C4'-P-C4' energy: -28.690
flat angles P-C4'-P energy: -20.169
tors. eta vs tors. theta energy: -16.685
Dist. restrs. and SS energy: 17.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -172.466622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.466622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.726918 (E_RNA)
where:
Base-Base interactions energy: -80.440
where: short stacking energy: -67.411
Base-Backbone interact. energy: -0.671
local terms energy: -104.616275
where:
bonds (distance) C4'-P energy: -27.718
bonds (distance) P-C4' energy: -26.517
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -7.819
Dist. restrs. and SS energy: 13.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 19
Temperature: 1.300000
Total energy: -176.741523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.741523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.484243 (E_RNA)
where:
Base-Base interactions energy: -95.704
where: short stacking energy: -66.487
Base-Backbone interact. energy: -1.104
local terms energy: -98.675746
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -24.553
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -5.417
Dist. restrs. and SS energy: 18.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -163.685716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.685716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.040002 (E_RNA)
where:
Base-Base interactions energy: -84.546
where: short stacking energy: -46.395
Base-Backbone interact. energy: -0.707
local terms energy: -91.787679
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -20.215
flat angles C4'-P-C4' energy: -23.698
flat angles P-C4'-P energy: -13.794
tors. eta vs tors. theta energy: -7.745
Dist. restrs. and SS energy: 13.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -484.972850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.972850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.001164 (E_RNA)
where:
Base-Base interactions energy: -327.614
where: short stacking energy: -142.112
Base-Backbone interact. energy: -1.018
local terms energy: -171.369846
where:
bonds (distance) C4'-P energy: -32.786
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -38.149
flat angles P-C4'-P energy: -23.051
tors. eta vs tors. theta energy: -41.526
Dist. restrs. and SS energy: 15.028 (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: 7
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -447.515328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.515328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.678544 (E_RNA)
where:
Base-Base interactions energy: -297.982
where: short stacking energy: -116.475
Base-Backbone interact. energy: -0.511
local terms energy: -156.184986
where:
bonds (distance) C4'-P energy: -28.487
bonds (distance) P-C4' energy: -33.026
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -23.654
tors. eta vs tors. theta energy: -38.672
Dist. restrs. and SS energy: 7.163 (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: 6
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -455.909992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.909992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.824323 (E_RNA)
where:
Base-Base interactions energy: -314.370
where: short stacking energy: -133.357
Base-Backbone interact. energy: -1.270
local terms energy: -148.184043
where:
bonds (distance) C4'-P energy: -28.249
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -33.873
flat angles P-C4'-P energy: -25.674
tors. eta vs tors. theta energy: -34.000
Dist. restrs. and SS energy: 7.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -452.176912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.176912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.060731 (E_RNA)
where:
Base-Base interactions energy: -281.879
where: short stacking energy: -147.368
Base-Backbone interact. energy: -0.711
local terms energy: -178.471051
where:
bonds (distance) C4'-P energy: -32.972
bonds (distance) P-C4' energy: -34.734
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -27.198
tors. eta vs tors. theta energy: -49.419
Dist. restrs. and SS energy: 8.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 20
Temperature: 1.100000
Total energy: -359.963871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.963871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.434493 (E_RNA)
where:
Base-Base interactions energy: -238.783
where: short stacking energy: -111.426
Base-Backbone interact. energy: -0.136
local terms energy: -130.515861
where:
bonds (distance) C4'-P energy: -31.441
bonds (distance) P-C4' energy: -33.513
flat angles C4'-P-C4' energy: -26.941
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -21.638
Dist. restrs. and SS energy: 9.471 (S_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: 20
Temperature: 1.150000
Total energy: -336.616634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.616634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.886938 (E_RNA)
where:
Base-Base interactions energy: -203.774
where: short stacking energy: -80.853
Base-Backbone interact. energy: -0.314
local terms energy: -143.799611
where:
bonds (distance) C4'-P energy: -33.192
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -37.793
flat angles P-C4'-P energy: -13.847
tors. eta vs tors. theta energy: -26.230
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: 7, replica: 4
=====================================
Write number: 20
Temperature: 1.200000
Total energy: -214.779828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.779828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.961213 (E_RNA)
where:
Base-Base interactions energy: -117.278
where: short stacking energy: -69.542
Base-Backbone interact. energy: 0.339
local terms energy: -120.022232
where:
bonds (distance) C4'-P energy: -23.541
bonds (distance) P-C4' energy: -28.934
flat angles C4'-P-C4' energy: -36.224
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -14.173
Dist. restrs. and SS energy: 22.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -183.283980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.283980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.131712 (E_RNA)
where:
Base-Base interactions energy: -82.540
where: short stacking energy: -46.309
Base-Backbone interact. energy: -1.180
local terms energy: -110.411520
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -35.991
flat angles C4'-P-C4' energy: -27.663
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -3.671
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: 9, replica: 10
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -169.964506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.964506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.853663 (E_RNA)
where:
Base-Base interactions energy: -82.409
where: short stacking energy: -46.306
Base-Backbone interact. energy: -1.314
local terms energy: -97.130540
where:
bonds (distance) C4'-P energy: -29.026
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -9.082
tors. eta vs tors. theta energy: 0.656
Dist. restrs. and SS energy: 10.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -156.897276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.897276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.709060 (E_RNA)
where:
Base-Base interactions energy: -74.640
where: short stacking energy: -52.052
Base-Backbone interact. energy: 3.594
local terms energy: -97.663653
where:
bonds (distance) C4'-P energy: -31.457
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -23.110
flat angles P-C4'-P energy: -14.522
tors. eta vs tors. theta energy: 0.679
Dist. restrs. and SS energy: 11.812 (S_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: 21
Temperature: 0.900000
Total energy: -482.382740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.382740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.349163 (E_RNA)
where:
Base-Base interactions energy: -332.722
where: short stacking energy: -124.908
Base-Backbone interact. energy: -0.218
local terms energy: -167.409276
where:
bonds (distance) C4'-P energy: -33.743
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -39.477
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -42.760
Dist. restrs. and SS energy: 17.966 (S_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: 21
Temperature: 0.950000
Total energy: -448.422156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.422156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.374538 (E_RNA)
where:
Base-Base interactions energy: -304.492
where: short stacking energy: -140.225
Base-Backbone interact. energy: -1.556
local terms energy: -153.326449
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -35.705
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -39.066
Dist. restrs. and SS energy: 10.952 (S_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: 21
Temperature: 1.000000
Total energy: -420.896454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.896454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.858624 (E_RNA)
where:
Base-Base interactions energy: -278.318
where: short stacking energy: -115.557
Base-Backbone interact. energy: -0.856
local terms energy: -151.685243
where:
bonds (distance) C4'-P energy: -25.950
bonds (distance) P-C4' energy: -35.107
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -37.078
Dist. restrs. and SS energy: 9.962 (S_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: 21
Temperature: 1.050000
Total energy: -385.878388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.878388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.714496 (E_RNA)
where:
Base-Base interactions energy: -249.256
where: short stacking energy: -126.647
Base-Backbone interact. energy: 0.084
local terms energy: -145.542027
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -34.046
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -35.666
Dist. restrs. and SS energy: 8.836 (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: 21
Temperature: 1.100000
Total energy: -424.280535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.280535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.557975 (E_RNA)
where:
Base-Base interactions energy: -273.313
where: short stacking energy: -115.851
Base-Backbone interact. energy: 2.019
local terms energy: -160.263951
where:
bonds (distance) C4'-P energy: -28.587
bonds (distance) P-C4' energy: -34.493
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -41.023
Dist. restrs. and SS energy: 7.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -346.846084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.846084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.253658 (E_RNA)
where:
Base-Base interactions energy: -208.930
where: short stacking energy: -102.435
Base-Backbone interact. energy: -0.062
local terms energy: -152.261544
where:
bonds (distance) C4'-P energy: -30.498
bonds (distance) P-C4' energy: -36.200
flat angles C4'-P-C4' energy: -28.404
flat angles P-C4'-P energy: -18.658
tors. eta vs tors. theta energy: -38.502
Dist. restrs. and SS energy: 14.408 (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: 4
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -228.041888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.041888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.978643 (E_RNA)
where:
Base-Base interactions energy: -116.666
where: short stacking energy: -59.326
Base-Backbone interact. energy: -0.080
local terms energy: -124.232508
where:
bonds (distance) C4'-P energy: -38.234
bonds (distance) P-C4' energy: -28.180
flat angles C4'-P-C4' energy: -27.188
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -11.352
Dist. restrs. and SS energy: 12.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -178.270241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.270241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.947686 (E_RNA)
where:
Base-Base interactions energy: -93.836
where: short stacking energy: -59.864
Base-Backbone interact. energy: -2.123
local terms energy: -99.988894
where:
bonds (distance) C4'-P energy: -20.446
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -27.217
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -3.860
Dist. restrs. and SS energy: 17.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 21
Temperature: 1.300000
Total energy: -146.999793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.999793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.655693 (E_RNA)
where:
Base-Base interactions energy: -74.045
where: short stacking energy: -42.735
Base-Backbone interact. energy: -1.264
local terms energy: -88.346197
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -29.084
flat angles C4'-P-C4' energy: -24.835
flat angles P-C4'-P energy: -7.897
tors. eta vs tors. theta energy: 1.321
Dist. restrs. and SS energy: 16.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 21
Temperature: 1.350000
Total energy: -138.592554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.592554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.755082 (E_RNA)
where:
Base-Base interactions energy: -75.131
where: short stacking energy: -46.320
Base-Backbone interact. energy: 1.880
local terms energy: -76.503668
where:
bonds (distance) C4'-P energy: -22.139
bonds (distance) P-C4' energy: -27.627
flat angles C4'-P-C4' energy: -13.987
flat angles P-C4'-P energy: -15.577
tors. eta vs tors. theta energy: 2.826
Dist. restrs. and SS energy: 11.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 22
Temperature: 0.900000
Total energy: -463.805136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.805136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.484370 (E_RNA)
where:
Base-Base interactions energy: -315.556
where: short stacking energy: -133.762
Base-Backbone interact. energy: -0.889
local terms energy: -164.039223
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -34.233
flat angles C4'-P-C4' energy: -37.574
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -42.779
Dist. restrs. and SS energy: 16.679 (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: 6
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -435.810734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.810734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.942573 (E_RNA)
where:
Base-Base interactions energy: -297.703
where: short stacking energy: -117.102
Base-Backbone interact. energy: -0.141
local terms energy: -146.098943
where:
bonds (distance) C4'-P energy: -17.937
bonds (distance) P-C4' energy: -36.449
flat angles C4'-P-C4' energy: -34.465
flat angles P-C4'-P energy: -19.786
tors. eta vs tors. theta energy: -37.461
Dist. restrs. and SS energy: 8.132 (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: 22
Temperature: 1.000000
Total energy: -411.183112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.183112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.899475 (E_RNA)
where:
Base-Base interactions energy: -263.412
where: short stacking energy: -116.579
Base-Backbone interact. energy: -0.923
local terms energy: -158.056729
where:
bonds (distance) C4'-P energy: -34.390
bonds (distance) P-C4' energy: -34.905
flat angles C4'-P-C4' energy: -33.288
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -36.717
Dist. restrs. and SS energy: 10.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -401.426585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.426585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.074295 (E_RNA)
where:
Base-Base interactions energy: -266.959
where: short stacking energy: -118.905
Base-Backbone interact. energy: 0.615
local terms energy: -145.729857
where:
bonds (distance) C4'-P energy: -34.210
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -26.767
tors. eta vs tors. theta energy: -32.232
Dist. restrs. and SS energy: 10.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -385.956943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.956943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.499845 (E_RNA)
where:
Base-Base interactions energy: -249.778
where: short stacking energy: -120.989
Base-Backbone interact. energy: -0.276
local terms energy: -143.445724
where:
bonds (distance) C4'-P energy: -23.029
bonds (distance) P-C4' energy: -33.908
flat angles C4'-P-C4' energy: -30.625
flat angles P-C4'-P energy: -18.849
tors. eta vs tors. theta energy: -37.035
Dist. restrs. and SS energy: 7.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -338.600281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.600281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.365179 (E_RNA)
where:
Base-Base interactions energy: -223.513
where: short stacking energy: -103.253
Base-Backbone interact. energy: 1.030
local terms energy: -128.882030
where:
bonds (distance) C4'-P energy: -26.237
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -21.266
flat angles P-C4'-P energy: -25.605
tors. eta vs tors. theta energy: -25.446
Dist. restrs. and SS energy: 12.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -256.441267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.441267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.279131 (E_RNA)
where:
Base-Base interactions energy: -143.030
where: short stacking energy: -62.019
Base-Backbone interact. energy: 0.428
local terms energy: -121.918386
where:
bonds (distance) C4'-P energy: -35.961
bonds (distance) P-C4' energy: -35.193
flat angles C4'-P-C4' energy: -23.616
flat angles P-C4'-P energy: -18.072
tors. eta vs tors. theta energy: -9.075
Dist. restrs. and SS energy: 6.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.242 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -181.576437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.576437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.843003 (E_RNA)
where:
Base-Base interactions energy: -89.122
where: short stacking energy: -38.792
Base-Backbone interact. energy: -0.393
local terms energy: -107.390605
where:
bonds (distance) C4'-P energy: -21.780
bonds (distance) P-C4' energy: -33.813
flat angles C4'-P-C4' energy: -25.937
flat angles P-C4'-P energy: -23.939
tors. eta vs tors. theta energy: -1.923
Dist. restrs. and SS energy: 14.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.063 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -145.190812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.190812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.700186 (E_RNA)
where:
Base-Base interactions energy: -56.234
where: short stacking energy: -44.398
Base-Backbone interact. energy: -1.594
local terms energy: -103.872592
where:
bonds (distance) C4'-P energy: -30.705
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -35.402
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: 5.713
Dist. restrs. and SS energy: 16.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 22
Temperature: 1.350000
Total energy: -162.577485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.577485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.903106 (E_RNA)
where:
Base-Base interactions energy: -88.040
where: short stacking energy: -54.932
Base-Backbone interact. energy: -1.392
local terms energy: -85.471407
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -22.654
flat angles C4'-P-C4' energy: -21.232
flat angles P-C4'-P energy: -17.954
tors. eta vs tors. theta energy: 2.188
Dist. restrs. and SS energy: 12.326 (S_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: 23
Temperature: 0.900000
Total energy: -487.782233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.782233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.305240 (E_RNA)
where:
Base-Base interactions energy: -332.690
where: short stacking energy: -128.380
Base-Backbone interact. energy: -1.407
local terms energy: -168.208615
where:
bonds (distance) C4'-P energy: -34.515
bonds (distance) P-C4' energy: -36.044
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -43.979
Dist. restrs. and SS energy: 14.523 (S_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: 23
Temperature: 0.950000
Total energy: -472.817239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.817239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.048595 (E_RNA)
where:
Base-Base interactions energy: -313.233
where: short stacking energy: -122.506
Base-Backbone interact. energy: 1.067
local terms energy: -168.882434
where:
bonds (distance) C4'-P energy: -38.412
bonds (distance) P-C4' energy: -36.646
flat angles C4'-P-C4' energy: -37.596
flat angles P-C4'-P energy: -20.418
tors. eta vs tors. theta energy: -35.810
Dist. restrs. and SS energy: 8.231 (S_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: 23
Temperature: 1.000000
Total energy: -420.199755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.199755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.863897 (E_RNA)
where:
Base-Base interactions energy: -278.227
where: short stacking energy: -118.019
Base-Backbone interact. energy: -0.153
local terms energy: -151.484147
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -35.389
flat angles C4'-P-C4' energy: -25.220
flat angles P-C4'-P energy: -21.790
tors. eta vs tors. theta energy: -37.784
Dist. restrs. and SS energy: 9.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -417.064767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.064767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.306270 (E_RNA)
where:
Base-Base interactions energy: -275.062
where: short stacking energy: -129.391
Base-Backbone interact. energy: -1.398
local terms energy: -151.846615
where:
bonds (distance) C4'-P energy: -34.809
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -31.509
Dist. restrs. and SS energy: 11.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -369.324946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.324946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.442056 (E_RNA)
where:
Base-Base interactions energy: -240.004
where: short stacking energy: -108.731
Base-Backbone interact. energy: 0.569
local terms energy: -140.007094
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -32.049
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -14.700
tors. eta vs tors. theta energy: -29.803
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: 6, replica: 5
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -346.561642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.561642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.296751 (E_RNA)
where:
Base-Base interactions energy: -213.808
where: short stacking energy: -120.547
Base-Backbone interact. energy: -1.089
local terms energy: -145.399992
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -27.077
flat angles C4'-P-C4' energy: -31.753
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -31.821
Dist. restrs. and SS energy: 13.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 23
Temperature: 1.200000
Total energy: -273.180819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.180819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.685749 (E_RNA)
where:
Base-Base interactions energy: -162.882
where: short stacking energy: -73.416
Base-Backbone interact. energy: -0.230
local terms energy: -127.574105
where:
bonds (distance) C4'-P energy: -34.154
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -24.805
flat angles P-C4'-P energy: -18.015
tors. eta vs tors. theta energy: -17.927
Dist. restrs. and SS energy: 17.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -173.986662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.986662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.967120 (E_RNA)
where:
Base-Base interactions energy: -86.352
where: short stacking energy: -53.865
Base-Backbone interact. energy: 0.627
local terms energy: -101.242532
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -26.202
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -2.719
Dist. restrs. and SS energy: 12.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 23
Temperature: 1.300000
Total energy: -170.402604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.402604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.080712 (E_RNA)
where:
Base-Base interactions energy: -74.140
where: short stacking energy: -39.543
Base-Backbone interact. energy: -1.185
local terms energy: -105.756075
where:
bonds (distance) C4'-P energy: -26.112
bonds (distance) P-C4' energy: -36.873
flat angles C4'-P-C4' energy: -22.046
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -0.047
Dist. restrs. and SS energy: 10.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -170.155745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.155745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.778622 (E_RNA)
where:
Base-Base interactions energy: -73.361
where: short stacking energy: -54.178
Base-Backbone interact. energy: 0.571
local terms energy: -109.272773
where:
bonds (distance) C4'-P energy: -29.480
bonds (distance) P-C4' energy: -24.713
flat angles C4'-P-C4' energy: -30.617
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -5.580
Dist. restrs. and SS energy: 11.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -476.401525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.401525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.835032 (E_RNA)
where:
Base-Base interactions energy: -317.669
where: short stacking energy: -142.892
Base-Backbone interact. energy: 1.722
local terms energy: -172.887889
where:
bonds (distance) C4'-P energy: -38.048
bonds (distance) P-C4' energy: -37.015
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -20.940
tors. eta vs tors. theta energy: -41.334
Dist. restrs. and SS energy: 12.434 (S_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: 24
Temperature: 0.950000
Total energy: -466.847730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.847730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.539940 (E_RNA)
where:
Base-Base interactions energy: -324.715
where: short stacking energy: -116.661
Base-Backbone interact. energy: -1.277
local terms energy: -156.547953
where:
bonds (distance) C4'-P energy: -28.645
bonds (distance) P-C4' energy: -36.302
flat angles C4'-P-C4' energy: -35.707
flat angles P-C4'-P energy: -16.070
tors. eta vs tors. theta energy: -39.824
Dist. restrs. and SS energy: 15.692 (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: 7
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -389.834959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.834959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.500727 (E_RNA)
where:
Base-Base interactions energy: -246.641
where: short stacking energy: -108.731
Base-Backbone interact. energy: 0.431
local terms energy: -153.291104
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -35.771
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -26.831
tors. eta vs tors. theta energy: -32.768
Dist. restrs. and SS energy: 9.666 (S_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: 1.050000
Total energy: -385.385257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.385257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.315774 (E_RNA)
where:
Base-Base interactions energy: -241.857
where: short stacking energy: -116.794
Base-Backbone interact. energy: -0.518
local terms energy: -150.941332
where:
bonds (distance) C4'-P energy: -34.453
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -21.272
flat angles P-C4'-P energy: -29.545
tors. eta vs tors. theta energy: -31.147
Dist. restrs. and SS energy: 7.931 (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: 5
=====================================
Write number: 24
Temperature: 1.100000
Total energy: -323.941066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.941066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.278053 (E_RNA)
where:
Base-Base interactions energy: -212.993
where: short stacking energy: -101.544
Base-Backbone interact. energy: 0.537
local terms energy: -125.823021
where:
bonds (distance) C4'-P energy: -18.150
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -17.815
tors. eta vs tors. theta energy: -26.337
Dist. restrs. and SS energy: 14.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -380.202479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.202479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.846482 (E_RNA)
where:
Base-Base interactions energy: -238.391
where: short stacking energy: -99.511
Base-Backbone interact. energy: -0.326
local terms energy: -151.129129
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -34.282
flat angles C4'-P-C4' energy: -25.208
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -34.208
Dist. restrs. and SS energy: 9.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -217.562282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.562282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.907071 (E_RNA)
where:
Base-Base interactions energy: -114.241
where: short stacking energy: -72.767
Base-Backbone interact. energy: -1.664
local terms energy: -118.001493
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -24.042
flat angles C4'-P-C4' energy: -30.269
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -13.047
Dist. restrs. and SS energy: 16.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -217.179363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.179363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.292188 (E_RNA)
where:
Base-Base interactions energy: -123.149
where: short stacking energy: -49.990
Base-Backbone interact. energy: 4.286
local terms energy: -120.429281
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -34.170
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: 3.416
Dist. restrs. and SS energy: 22.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 24
Temperature: 1.300000
Total energy: -148.655130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.655130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.773462 (E_RNA)
where:
Base-Base interactions energy: -70.917
where: short stacking energy: -33.494
Base-Backbone interact. energy: -0.236
local terms energy: -89.620513
where:
bonds (distance) C4'-P energy: -24.484
bonds (distance) P-C4' energy: -26.341
flat angles C4'-P-C4' energy: -15.733
flat angles P-C4'-P energy: -25.243
tors. eta vs tors. theta energy: 2.180
Dist. restrs. and SS energy: 12.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -144.509511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.169104 (E_RNA)
where:
Base-Base interactions energy: -62.979
where: short stacking energy: -50.159
Base-Backbone interact. energy: -1.110
local terms energy: -93.080428
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -25.088
flat angles P-C4'-P energy: -10.516
tors. eta vs tors. theta energy: 1.952
Dist. restrs. and SS energy: 12.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -485.897387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.897387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.458035 (E_RNA)
where:
Base-Base interactions energy: -330.864
where: short stacking energy: -132.036
Base-Backbone interact. energy: -0.825
local terms energy: -168.768854
where:
bonds (distance) C4'-P energy: -37.621
bonds (distance) P-C4' energy: -36.334
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -38.545
Dist. restrs. and SS energy: 14.561 (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: 2
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -440.661302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.661302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.813090 (E_RNA)
where:
Base-Base interactions energy: -294.336
where: short stacking energy: -124.627
Base-Backbone interact. energy: -0.205
local terms energy: -162.272334
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -33.824
flat angles C4'-P-C4' energy: -35.888
flat angles P-C4'-P energy: -19.738
tors. eta vs tors. theta energy: -42.598
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: 3, replica: 7
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -440.269402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.269402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.874424 (E_RNA)
where:
Base-Base interactions energy: -289.768
where: short stacking energy: -132.828
Base-Backbone interact. energy: -0.732
local terms energy: -161.374044
where:
bonds (distance) C4'-P energy: -28.055
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -35.718
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -44.620
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: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -399.431614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.431614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.738135 (E_RNA)
where:
Base-Base interactions energy: -258.259
where: short stacking energy: -110.762
Base-Backbone interact. energy: -1.802
local terms energy: -147.677200
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -33.270
flat angles P-C4'-P energy: -19.053
tors. eta vs tors. theta energy: -30.823
Dist. restrs. and SS energy: 8.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -309.506569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.506569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.871975 (E_RNA)
where:
Base-Base interactions energy: -187.137
where: short stacking energy: -94.750
Base-Backbone interact. energy: -0.746
local terms energy: -134.523980
where:
bonds (distance) C4'-P energy: -32.120
bonds (distance) P-C4' energy: -21.884
flat angles C4'-P-C4' energy: -31.283
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -27.313
Dist. restrs. and SS energy: 12.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -368.805189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.805189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.609926 (E_RNA)
where:
Base-Base interactions energy: -248.949
where: short stacking energy: -119.129
Base-Backbone interact. energy: -1.039
local terms energy: -132.622280
where:
bonds (distance) C4'-P energy: -23.612
bonds (distance) P-C4' energy: -30.075
flat angles C4'-P-C4' energy: -33.057
flat angles P-C4'-P energy: -16.861
tors. eta vs tors. theta energy: -29.017
Dist. restrs. and SS energy: 13.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -225.621758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.621758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.247968 (E_RNA)
where:
Base-Base interactions energy: -125.822
where: short stacking energy: -71.113
Base-Backbone interact. energy: 0.199
local terms energy: -112.625648
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -39.181
flat angles C4'-P-C4' energy: -24.887
flat angles P-C4'-P energy: -16.335
tors. eta vs tors. theta energy: -6.396
Dist. restrs. and SS energy: 12.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -200.938848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.938848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.921332 (E_RNA)
where:
Base-Base interactions energy: -118.559
where: short stacking energy: -74.283
Base-Backbone interact. energy: 0.042
local terms energy: -96.403701
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -26.483
flat angles C4'-P-C4' energy: -22.202
flat angles P-C4'-P energy: -14.380
tors. eta vs tors. theta energy: -8.501
Dist. restrs. and SS energy: 13.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -166.554454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.554454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.558924 (E_RNA)
where:
Base-Base interactions energy: -86.227
where: short stacking energy: -59.763
Base-Backbone interact. energy: -0.878
local terms energy: -101.453963
where:
bonds (distance) C4'-P energy: -25.217
bonds (distance) P-C4' energy: -24.945
flat angles C4'-P-C4' energy: -27.801
flat angles P-C4'-P energy: -16.495
tors. eta vs tors. theta energy: -6.996
Dist. restrs. and SS energy: 22.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -169.288151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.288151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.854667 (E_RNA)
where:
Base-Base interactions energy: -100.888
where: short stacking energy: -57.645
Base-Backbone interact. energy: -0.122
local terms energy: -84.844668
where:
bonds (distance) C4'-P energy: -28.857
bonds (distance) P-C4' energy: -24.885
flat angles C4'-P-C4' energy: -26.759
flat angles P-C4'-P energy: -9.185
tors. eta vs tors. theta energy: 4.841
Dist. restrs. and SS energy: 16.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -500.182631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.182631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.642627 (E_RNA)
where:
Base-Base interactions energy: -339.681
where: short stacking energy: -135.137
Base-Backbone interact. energy: -0.493
local terms energy: -172.468680
where:
bonds (distance) C4'-P energy: -31.972
bonds (distance) P-C4' energy: -36.707
flat angles C4'-P-C4' energy: -34.945
flat angles P-C4'-P energy: -25.766
tors. eta vs tors. theta energy: -43.079
Dist. restrs. and SS energy: 12.460 (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: 26
Temperature: 0.950000
Total energy: -446.097046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.097046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.267227 (E_RNA)
where:
Base-Base interactions energy: -309.972
where: short stacking energy: -124.781
Base-Backbone interact. energy: -0.557
local terms energy: -148.737969
where:
bonds (distance) C4'-P energy: -30.732
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -32.480
flat angles P-C4'-P energy: -15.721
tors. eta vs tors. theta energy: -41.002
Dist. restrs. and SS energy: 13.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -440.551602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.551602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.498221 (E_RNA)
where:
Base-Base interactions energy: -285.510
where: short stacking energy: -133.975
Base-Backbone interact. energy: 1.303
local terms energy: -170.291485
where:
bonds (distance) C4'-P energy: -36.032
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -31.388
flat angles P-C4'-P energy: -23.842
tors. eta vs tors. theta energy: -45.214
Dist. restrs. and SS energy: 13.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -383.007000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.007000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.588637 (E_RNA)
where:
Base-Base interactions energy: -250.017
where: short stacking energy: -118.938
Base-Backbone interact. energy: -0.417
local terms energy: -146.155112
where:
bonds (distance) C4'-P energy: -25.762
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -32.683
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -34.232
Dist. restrs. and SS energy: 13.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -362.025282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.025282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.213636 (E_RNA)
where:
Base-Base interactions energy: -224.975
where: short stacking energy: -105.279
Base-Backbone interact. energy: -1.671
local terms energy: -144.567266
where:
bonds (distance) C4'-P energy: -28.335
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -32.091
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: 6, replica: 5
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -327.369612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.369612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.848774 (E_RNA)
where:
Base-Base interactions energy: -224.586
where: short stacking energy: -92.107
Base-Backbone interact. energy: -1.138
local terms energy: -115.124994
where:
bonds (distance) C4'-P energy: -24.282
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -23.162
flat angles P-C4'-P energy: -17.353
tors. eta vs tors. theta energy: -22.858
Dist. restrs. and SS energy: 13.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -236.016204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.016204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.780102 (E_RNA)
where:
Base-Base interactions energy: -127.377
where: short stacking energy: -63.917
Base-Backbone interact. energy: -1.368
local terms energy: -124.392518
where:
bonds (distance) C4'-P energy: -34.330
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -28.078
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -14.667
Dist. restrs. and SS energy: 16.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -197.048047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.048047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.197622 (E_RNA)
where:
Base-Base interactions energy: -109.480
where: short stacking energy: -63.811
Base-Backbone interact. energy: -0.483
local terms energy: -100.234613
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -28.951
flat angles C4'-P-C4' energy: -22.651
flat angles P-C4'-P energy: -6.776
tors. eta vs tors. theta energy: -11.762
Dist. restrs. and SS energy: 13.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 26
Temperature: 1.300000
Total energy: -192.378539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.378539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.986301 (E_RNA)
where:
Base-Base interactions energy: -116.498
where: short stacking energy: -54.261
Base-Backbone interact. energy: -1.720
local terms energy: -83.767943
where:
bonds (distance) C4'-P energy: -19.693
bonds (distance) P-C4' energy: -32.538
flat angles C4'-P-C4' energy: -21.006
flat angles P-C4'-P energy: -10.411
tors. eta vs tors. theta energy: -0.120
Dist. restrs. and SS energy: 9.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -164.943479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.943479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.875997 (E_RNA)
where:
Base-Base interactions energy: -108.791
where: short stacking energy: -39.998
Base-Backbone interact. energy: 2.295
local terms energy: -77.380467
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -23.487
flat angles C4'-P-C4' energy: -15.634
flat angles P-C4'-P energy: -16.998
tors. eta vs tors. theta energy: 2.190
Dist. restrs. and SS energy: 18.933 (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: 6
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -491.661786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.661786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.377096 (E_RNA)
where:
Base-Base interactions energy: -348.557
where: short stacking energy: -146.515
Base-Backbone interact. energy: -0.698
local terms energy: -154.121709
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -34.241
flat angles C4'-P-C4' energy: -32.842
flat angles P-C4'-P energy: -21.048
tors. eta vs tors. theta energy: -39.844
Dist. restrs. and SS energy: 11.715 (S_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: 27
Temperature: 0.950000
Total energy: -470.567513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.567513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.716082 (E_RNA)
where:
Base-Base interactions energy: -334.672
where: short stacking energy: -140.101
Base-Backbone interact. energy: 0.177
local terms energy: -151.221270
where:
bonds (distance) C4'-P energy: -26.726
bonds (distance) P-C4' energy: -30.425
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -42.850
Dist. restrs. and SS energy: 15.149 (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: 27
Temperature: 1.000000
Total energy: -447.266429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.266429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.622964 (E_RNA)
where:
Base-Base interactions energy: -313.392
where: short stacking energy: -144.201
Base-Backbone interact. energy: 0.509
local terms energy: -148.740553
where:
bonds (distance) C4'-P energy: -25.745
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -35.044
flat angles P-C4'-P energy: -15.538
tors. eta vs tors. theta energy: -41.201
Dist. restrs. and SS energy: 14.357 (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: 3
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -374.647518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.647518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.780736 (E_RNA)
where:
Base-Base interactions energy: -237.795
where: short stacking energy: -108.222
Base-Backbone interact. energy: -0.575
local terms energy: -154.411093
where:
bonds (distance) C4'-P energy: -35.717
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -35.404
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -24.678
Dist. restrs. and SS energy: 18.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -395.543600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.543600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.381027 (E_RNA)
where:
Base-Base interactions energy: -256.284
where: short stacking energy: -115.543
Base-Backbone interact. energy: -0.522
local terms energy: -153.575154
where:
bonds (distance) C4'-P energy: -35.199
bonds (distance) P-C4' energy: -34.877
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -10.363
tors. eta vs tors. theta energy: -38.324
Dist. restrs. and SS energy: 14.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -308.329453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.329453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.475124 (E_RNA)
where:
Base-Base interactions energy: -206.404
where: short stacking energy: -99.322
Base-Backbone interact. energy: 2.138
local terms energy: -122.248921
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -26.199
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -13.841
tors. eta vs tors. theta energy: -24.427
Dist. restrs. and SS energy: 18.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -207.938444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.938444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.251300 (E_RNA)
where:
Base-Base interactions energy: -112.801
where: short stacking energy: -51.599
Base-Backbone interact. energy: 0.922
local terms energy: -106.372682
where:
bonds (distance) C4'-P energy: -30.450
bonds (distance) P-C4' energy: -33.005
flat angles C4'-P-C4' energy: -23.638
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -4.762
Dist. restrs. and SS energy: 10.313 (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: 4
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -211.741284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.741284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.054756 (E_RNA)
where:
Base-Base interactions energy: -111.135
where: short stacking energy: -36.027
Base-Backbone interact. energy: -0.543
local terms energy: -110.377213
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -13.592
tors. eta vs tors. theta energy: -3.100
Dist. restrs. and SS energy: 10.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -194.628088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.628088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.376641 (E_RNA)
where:
Base-Base interactions energy: -100.875
where: short stacking energy: -53.765
Base-Backbone interact. energy: -0.250
local terms energy: -104.251765
where:
bonds (distance) C4'-P energy: -30.359
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -23.874
flat angles P-C4'-P energy: -10.100
tors. eta vs tors. theta energy: -9.946
Dist. restrs. and SS energy: 10.749 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -157.500400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.500400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.706714 (E_RNA)
where:
Base-Base interactions energy: -73.745
where: short stacking energy: -52.031
Base-Backbone interact. energy: -0.134
local terms energy: -102.827721
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -22.248
flat angles P-C4'-P energy: -15.923
tors. eta vs tors. theta energy: -7.757
Dist. restrs. and SS energy: 19.206 (S_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: 28
Temperature: 0.900000
Total energy: -455.291913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.291913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.871009 (E_RNA)
where:
Base-Base interactions energy: -306.436
where: short stacking energy: -127.334
Base-Backbone interact. energy: -0.136
local terms energy: -163.299270
where:
bonds (distance) C4'-P energy: -36.620
bonds (distance) P-C4' energy: -33.256
flat angles C4'-P-C4' energy: -36.310
flat angles P-C4'-P energy: -20.011
tors. eta vs tors. theta energy: -37.102
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: 2, replica: 6
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -471.717104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.717104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.474337 (E_RNA)
where:
Base-Base interactions energy: -325.601
where: short stacking energy: -138.656
Base-Backbone interact. energy: -0.224
local terms energy: -158.650000
where:
bonds (distance) C4'-P energy: -30.173
bonds (distance) P-C4' energy: -36.496
flat angles C4'-P-C4' energy: -35.469
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -35.440
Dist. restrs. and SS energy: 12.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -438.656864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.656864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.880990 (E_RNA)
where:
Base-Base interactions energy: -292.868
where: short stacking energy: -133.790
Base-Backbone interact. energy: -1.955
local terms energy: -155.057967
where:
bonds (distance) C4'-P energy: -29.998
bonds (distance) P-C4' energy: -29.290
flat angles C4'-P-C4' energy: -35.888
flat angles P-C4'-P energy: -24.984
tors. eta vs tors. theta energy: -34.898
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: 4, replica: 3
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -386.745220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.745220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.015875 (E_RNA)
where:
Base-Base interactions energy: -248.059
where: short stacking energy: -123.550
Base-Backbone interact. energy: -0.213
local terms energy: -148.743907
where:
bonds (distance) C4'-P energy: -33.309
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -34.596
flat angles P-C4'-P energy: -13.940
tors. eta vs tors. theta energy: -39.538
Dist. restrs. and SS energy: 10.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -393.874701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.874701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.663646 (E_RNA)
where:
Base-Base interactions energy: -253.733
where: short stacking energy: -111.278
Base-Backbone interact. energy: 0.596
local terms energy: -154.526856
where:
bonds (distance) C4'-P energy: -27.899
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -37.066
flat angles P-C4'-P energy: -20.230
tors. eta vs tors. theta energy: -37.036
Dist. restrs. and SS energy: 13.789 (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: 5
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -326.118455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.118455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.958217 (E_RNA)
where:
Base-Base interactions energy: -194.701
where: short stacking energy: -82.905
Base-Backbone interact. energy: -0.968
local terms energy: -145.289048
where:
bonds (distance) C4'-P energy: -33.946
bonds (distance) P-C4' energy: -37.044
flat angles C4'-P-C4' energy: -26.312
flat angles P-C4'-P energy: -23.815
tors. eta vs tors. theta energy: -24.172
Dist. restrs. and SS energy: 14.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -212.502203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.502203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.953233 (E_RNA)
where:
Base-Base interactions energy: -119.714
where: short stacking energy: -76.605
Base-Backbone interact. energy: -1.957
local terms energy: -107.281927
where:
bonds (distance) C4'-P energy: -24.604
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -27.996
flat angles P-C4'-P energy: -8.763
tors. eta vs tors. theta energy: -12.521
Dist. restrs. and SS energy: 16.451 (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: 9
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -224.157646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.157646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.181096 (E_RNA)
where:
Base-Base interactions energy: -129.800
where: short stacking energy: -68.852
Base-Backbone interact. energy: -0.830
local terms energy: -105.551570
where:
bonds (distance) C4'-P energy: -34.783
bonds (distance) P-C4' energy: -21.774
flat angles C4'-P-C4' energy: -24.695
flat angles P-C4'-P energy: -7.518
tors. eta vs tors. theta energy: -16.782
Dist. restrs. and SS energy: 12.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -160.743087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.743087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.540993 (E_RNA)
where:
Base-Base interactions energy: -85.755
where: short stacking energy: -42.421
Base-Backbone interact. energy: -1.235
local terms energy: -90.696141
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -26.563
flat angles C4'-P-C4' energy: -25.494
flat angles P-C4'-P energy: -15.464
tors. eta vs tors. theta energy: 3.003
Dist. restrs. and SS energy: 16.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -163.392829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.392829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.271648 (E_RNA)
where:
Base-Base interactions energy: -84.993
where: short stacking energy: -55.118
Base-Backbone interact. energy: -0.869
local terms energy: -95.410042
where:
bonds (distance) C4'-P energy: -26.020
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -20.786
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -1.203
Dist. restrs. and SS energy: 17.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 29
Temperature: 0.900000
Total energy: -492.871164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.871164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.825092 (E_RNA)
where:
Base-Base interactions energy: -345.106
where: short stacking energy: -146.395
Base-Backbone interact. energy: -1.039
local terms energy: -163.680263
where:
bonds (distance) C4'-P energy: -27.486
bonds (distance) P-C4' energy: -35.395
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -24.468
tors. eta vs tors. theta energy: -43.366
Dist. restrs. and SS energy: 16.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -487.684182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.684182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.483096 (E_RNA)
where:
Base-Base interactions energy: -321.094
where: short stacking energy: -121.451
Base-Backbone interact. energy: -1.998
local terms energy: -173.861838
where:
bonds (distance) C4'-P energy: -33.569
bonds (distance) P-C4' energy: -40.305
flat angles C4'-P-C4' energy: -36.552
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -40.130
Dist. restrs. and SS energy: 8.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.471 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -448.815351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.815351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.093947 (E_RNA)
where:
Base-Base interactions energy: -294.694
where: short stacking energy: -134.885
Base-Backbone interact. energy: -0.084
local terms energy: -167.316140
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -28.112
flat angles C4'-P-C4' energy: -38.208
flat angles P-C4'-P energy: -27.754
tors. eta vs tors. theta energy: -44.394
Dist. restrs. and SS energy: 13.279 (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: 1
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -416.571717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.571717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.956368 (E_RNA)
where:
Base-Base interactions energy: -279.002
where: short stacking energy: -116.691
Base-Backbone interact. energy: 0.693
local terms energy: -150.647506
where:
bonds (distance) C4'-P energy: -28.800
bonds (distance) P-C4' energy: -40.934
flat angles C4'-P-C4' energy: -34.218
flat angles P-C4'-P energy: -14.092
tors. eta vs tors. theta energy: -32.605
Dist. restrs. and SS energy: 12.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -384.147639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.147639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.435546 (E_RNA)
where:
Base-Base interactions energy: -248.608
where: short stacking energy: -119.899
Base-Backbone interact. energy: -0.102
local terms energy: -141.726018
where:
bonds (distance) C4'-P energy: -33.376
bonds (distance) P-C4' energy: -35.154
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -32.032
Dist. restrs. and SS energy: 6.288 (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: 5
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -328.914760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.914760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.965092 (E_RNA)
where:
Base-Base interactions energy: -201.113
where: short stacking energy: -97.320
Base-Backbone interact. energy: -0.243
local terms energy: -138.609414
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -29.343
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -24.824
Dist. restrs. and SS energy: 11.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -195.798763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.798763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.130092 (E_RNA)
where:
Base-Base interactions energy: -92.987
where: short stacking energy: -53.200
Base-Backbone interact. energy: -1.947
local terms energy: -111.195855
where:
bonds (distance) C4'-P energy: -20.529
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -12.154
tors. eta vs tors. theta energy: -15.721
Dist. restrs. and SS energy: 10.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -220.236135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.236135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.540019 (E_RNA)
where:
Base-Base interactions energy: -125.192
where: short stacking energy: -66.940
Base-Backbone interact. energy: -1.091
local terms energy: -108.256666
where:
bonds (distance) C4'-P energy: -32.335
bonds (distance) P-C4' energy: -15.755
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -14.819
tors. eta vs tors. theta energy: -17.435
Dist. restrs. and SS energy: 14.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 29
Temperature: 1.300000
Total energy: -139.142872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.658535 (E_RNA)
where:
Base-Base interactions energy: -62.349
where: short stacking energy: -40.585
Base-Backbone interact. energy: -1.017
local terms energy: -88.292657
where:
bonds (distance) C4'-P energy: -21.333
bonds (distance) P-C4' energy: -30.013
flat angles C4'-P-C4' energy: -24.363
flat angles P-C4'-P energy: -13.921
tors. eta vs tors. theta energy: 1.338
Dist. restrs. and SS energy: 12.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -170.441739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.441739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.033566 (E_RNA)
where:
Base-Base interactions energy: -71.148
where: short stacking energy: -37.167
Base-Backbone interact. energy: -1.399
local terms energy: -119.486459
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -35.328
flat angles C4'-P-C4' energy: -29.911
flat angles P-C4'-P energy: -20.523
tors. eta vs tors. theta energy: -6.418
Dist. restrs. and SS energy: 21.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -504.321811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.321811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.751325 (E_RNA)
where:
Base-Base interactions energy: -338.285
where: short stacking energy: -135.300
Base-Backbone interact. energy: -1.500
local terms energy: -174.965875
where:
bonds (distance) C4'-P energy: -32.289
bonds (distance) P-C4' energy: -36.527
flat angles C4'-P-C4' energy: -39.539
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -43.033
Dist. restrs. and SS energy: 10.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -480.754151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.754151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.932456 (E_RNA)
where:
Base-Base interactions energy: -336.918
where: short stacking energy: -131.068
Base-Backbone interact. energy: -0.395
local terms energy: -158.619448
where:
bonds (distance) C4'-P energy: -30.941
bonds (distance) P-C4' energy: -34.852
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -19.660
tors. eta vs tors. theta energy: -41.290
Dist. restrs. and SS energy: 15.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -424.621821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.621821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.655601 (E_RNA)
where:
Base-Base interactions energy: -276.295
where: short stacking energy: -104.786
Base-Backbone interact. energy: -0.402
local terms energy: -161.958795
where:
bonds (distance) C4'-P energy: -36.809
bonds (distance) P-C4' energy: -36.730
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -27.631
tors. eta vs tors. theta energy: -30.749
Dist. restrs. and SS energy: 14.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -423.623467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.623467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.933649 (E_RNA)
where:
Base-Base interactions energy: -276.321
where: short stacking energy: -126.486
Base-Backbone interact. energy: -1.498
local terms energy: -162.114117
where:
bonds (distance) C4'-P energy: -31.422
bonds (distance) P-C4' energy: -37.069
flat angles C4'-P-C4' energy: -34.947
flat angles P-C4'-P energy: -20.780
tors. eta vs tors. theta energy: -37.896
Dist. restrs. and SS energy: 16.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -359.942480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.942480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.371580 (E_RNA)
where:
Base-Base interactions energy: -239.463
where: short stacking energy: -119.292
Base-Backbone interact. energy: 0.528
local terms energy: -133.436373
where:
bonds (distance) C4'-P energy: -31.387
bonds (distance) P-C4' energy: -24.190
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -17.928
tors. eta vs tors. theta energy: -32.207
Dist. restrs. and SS energy: 12.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -343.606692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.606692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.633029 (E_RNA)
where:
Base-Base interactions energy: -217.551
where: short stacking energy: -101.014
Base-Backbone interact. energy: -0.887
local terms energy: -138.194570
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -30.984
flat angles C4'-P-C4' energy: -30.758
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -26.280
Dist. restrs. and SS energy: 13.026 (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: 9
=====================================
Write number: 30
Temperature: 1.200000
Total energy: -242.841969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.841969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.795211 (E_RNA)
where:
Base-Base interactions energy: -134.479
where: short stacking energy: -73.591
Base-Backbone interact. energy: 0.472
local terms energy: -126.787623
where:
bonds (distance) C4'-P energy: -34.724
bonds (distance) P-C4' energy: -27.505
flat angles C4'-P-C4' energy: -24.622
flat angles P-C4'-P energy: -16.460
tors. eta vs tors. theta energy: -23.477
Dist. restrs. and SS energy: 17.953 (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: 4
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -214.373407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.373407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.002142 (E_RNA)
where:
Base-Base interactions energy: -115.997
where: short stacking energy: -55.630
Base-Backbone interact. energy: -0.308
local terms energy: -108.696537
where:
bonds (distance) C4'-P energy: -34.940
bonds (distance) P-C4' energy: -25.583
flat angles C4'-P-C4' energy: -17.884
flat angles P-C4'-P energy: -21.555
tors. eta vs tors. theta energy: -8.736
Dist. restrs. and SS energy: 10.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -189.261638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.261638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.355189 (E_RNA)
where:
Base-Base interactions energy: -89.354
where: short stacking energy: -37.632
Base-Backbone interact. energy: 1.559
local terms energy: -110.560455
where:
bonds (distance) C4'-P energy: -25.526
bonds (distance) P-C4' energy: -30.487
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -18.698
tors. eta vs tors. theta energy: -8.445
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: 10, replica: 8
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -136.968764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.968764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.802020 (E_RNA)
where:
Base-Base interactions energy: -61.992
where: short stacking energy: -37.094
Base-Backbone interact. energy: -0.134
local terms energy: -89.675380
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -21.738
flat angles P-C4'-P energy: -11.228
tors. eta vs tors. theta energy: -0.412
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: 6
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -485.381333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.381333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.140400 (E_RNA)
where:
Base-Base interactions energy: -332.056
where: short stacking energy: -140.001
Base-Backbone interact. energy: -1.133
local terms energy: -159.951538
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -37.037
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -40.645
Dist. restrs. and SS energy: 7.759 (S_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: 31
Temperature: 0.950000
Total energy: -474.048142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.048142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.912452 (E_RNA)
where:
Base-Base interactions energy: -333.773
where: short stacking energy: -136.390
Base-Backbone interact. energy: -0.801
local terms energy: -155.337637
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -40.079
flat angles P-C4'-P energy: -16.202
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 15.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -429.212740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.212740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.342954 (E_RNA)
where:
Base-Base interactions energy: -294.777
where: short stacking energy: -125.657
Base-Backbone interact. energy: -0.143
local terms energy: -149.423260
where:
bonds (distance) C4'-P energy: -29.066
bonds (distance) P-C4' energy: -32.394
flat angles C4'-P-C4' energy: -35.737
flat angles P-C4'-P energy: -22.038
tors. eta vs tors. theta energy: -30.188
Dist. restrs. and SS energy: 15.130 (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: 7
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -446.021965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.021965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.701394 (E_RNA)
where:
Base-Base interactions energy: -295.787
where: short stacking energy: -129.932
Base-Backbone interact. energy: -1.078
local terms energy: -158.836951
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -19.349
tors. eta vs tors. theta energy: -46.126
Dist. restrs. and SS energy: 9.679 (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: 3
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -338.653344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.653344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.785243 (E_RNA)
where:
Base-Base interactions energy: -203.019
where: short stacking energy: -89.458
Base-Backbone interact. energy: -0.595
local terms energy: -141.170916
where:
bonds (distance) C4'-P energy: -35.870
bonds (distance) P-C4' energy: -30.682
flat angles C4'-P-C4' energy: -25.721
flat angles P-C4'-P energy: -27.078
tors. eta vs tors. theta energy: -21.820
Dist. restrs. and SS energy: 6.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -329.725118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.725118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.831196 (E_RNA)
where:
Base-Base interactions energy: -202.960
where: short stacking energy: -88.675
Base-Backbone interact. energy: -2.223
local terms energy: -136.648954
where:
bonds (distance) C4'-P energy: -26.936
bonds (distance) P-C4' energy: -33.318
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -20.145
tors. eta vs tors. theta energy: -24.860
Dist. restrs. and SS energy: 12.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -261.294928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.294928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.905924 (E_RNA)
where:
Base-Base interactions energy: -143.429
where: short stacking energy: -72.327
Base-Backbone interact. energy: -0.856
local terms energy: -129.620906
where:
bonds (distance) C4'-P energy: -33.381
bonds (distance) P-C4' energy: -32.257
flat angles C4'-P-C4' energy: -31.125
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -14.788
Dist. restrs. and SS energy: 12.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -206.710868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.710868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.159970 (E_RNA)
where:
Base-Base interactions energy: -115.061
where: short stacking energy: -37.884
Base-Backbone interact. energy: -1.366
local terms energy: -98.732977
where:
bonds (distance) C4'-P energy: -31.772
bonds (distance) P-C4' energy: -31.101
flat angles C4'-P-C4' energy: -27.961
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: 7.697
Dist. restrs. and SS energy: 8.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -183.072476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.072476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.390993 (E_RNA)
where:
Base-Base interactions energy: -78.481
where: short stacking energy: -48.301
Base-Backbone interact. energy: -1.080
local terms energy: -114.830430
where:
bonds (distance) C4'-P energy: -30.654
bonds (distance) P-C4' energy: -32.157
flat angles C4'-P-C4' energy: -27.537
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -9.605
Dist. restrs. and SS energy: 11.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 31
Temperature: 1.350000
Total energy: -153.892098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.892098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.651401 (E_RNA)
where:
Base-Base interactions energy: -69.204
where: short stacking energy: -56.711
Base-Backbone interact. energy: 0.088
local terms energy: -105.535485
where:
bonds (distance) C4'-P energy: -30.546
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -30.408
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -1.258
Dist. restrs. and SS energy: 20.759 (S_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: 32
Temperature: 0.900000
Total energy: -474.946949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.946949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.471791 (E_RNA)
where:
Base-Base interactions energy: -330.180
where: short stacking energy: -133.183
Base-Backbone interact. energy: 0.092
local terms energy: -159.382927
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -31.608
flat angles C4'-P-C4' energy: -35.257
flat angles P-C4'-P energy: -23.231
tors. eta vs tors. theta energy: -38.214
Dist. restrs. and SS energy: 14.525 (S_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: 32
Temperature: 0.950000
Total energy: -484.380659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.380659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.849584 (E_RNA)
where:
Base-Base interactions energy: -338.592
where: short stacking energy: -134.641
Base-Backbone interact. energy: -1.423
local terms energy: -153.834501
where:
bonds (distance) C4'-P energy: -34.757
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -22.705
tors. eta vs tors. theta energy: -32.915
Dist. restrs. and SS energy: 9.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -440.432403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.432403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.820801 (E_RNA)
where:
Base-Base interactions energy: -302.672
where: short stacking energy: -135.030
Base-Backbone interact. energy: -0.447
local terms energy: -151.701837
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -30.404
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -38.304
Dist. restrs. and SS energy: 14.388 (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: 32
Temperature: 1.050000
Total energy: -430.984458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.984458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.448733 (E_RNA)
where:
Base-Base interactions energy: -290.705
where: short stacking energy: -124.323
Base-Backbone interact. energy: 2.025
local terms energy: -151.950139
where:
bonds (distance) C4'-P energy: -36.764
bonds (distance) P-C4' energy: -35.579
flat angles C4'-P-C4' energy: -25.969
flat angles P-C4'-P energy: -20.341
tors. eta vs tors. theta energy: -33.297
Dist. restrs. and SS energy: 9.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -340.689207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.689207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.052071 (E_RNA)
where:
Base-Base interactions energy: -213.788
where: short stacking energy: -98.251
Base-Backbone interact. energy: -0.404
local terms energy: -139.860043
where:
bonds (distance) C4'-P energy: -26.934
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -31.377
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -28.743
Dist. restrs. and SS energy: 13.363 (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: 3
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -336.278676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.278676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.988198 (E_RNA)
where:
Base-Base interactions energy: -206.994
where: short stacking energy: -104.639
Base-Backbone interact. energy: -0.798
local terms energy: -136.196092
where:
bonds (distance) C4'-P energy: -24.206
bonds (distance) P-C4' energy: -36.367
flat angles C4'-P-C4' energy: -30.635
flat angles P-C4'-P energy: -16.167
tors. eta vs tors. theta energy: -28.821
Dist. restrs. and SS energy: 7.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -213.797577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.797577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.635261 (E_RNA)
where:
Base-Base interactions energy: -132.819
where: short stacking energy: -48.622
Base-Backbone interact. energy: -1.318
local terms energy: -100.498712
where:
bonds (distance) C4'-P energy: -32.663
bonds (distance) P-C4' energy: -32.977
flat angles C4'-P-C4' energy: -25.684
flat angles P-C4'-P energy: -12.849
tors. eta vs tors. theta energy: 3.673
Dist. restrs. and SS energy: 20.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -250.132588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.132588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.323327 (E_RNA)
where:
Base-Base interactions energy: -166.095
where: short stacking energy: -64.591
Base-Backbone interact. energy: 1.724
local terms energy: -103.952102
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -31.203
flat angles C4'-P-C4' energy: -24.068
flat angles P-C4'-P energy: -9.841
tors. eta vs tors. theta energy: -8.177
Dist. restrs. and SS energy: 18.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -180.078441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.078441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.063126 (E_RNA)
where:
Base-Base interactions energy: -99.475
where: short stacking energy: -51.311
Base-Backbone interact. energy: 1.339
local terms energy: -99.927097
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -20.534
flat angles C4'-P-C4' energy: -31.815
flat angles P-C4'-P energy: -14.215
tors. eta vs tors. theta energy: -5.631
Dist. restrs. and SS energy: 17.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -170.764436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.764436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.371346 (E_RNA)
where:
Base-Base interactions energy: -85.201
where: short stacking energy: -45.002
Base-Backbone interact. energy: -0.635
local terms energy: -95.535164
where:
bonds (distance) C4'-P energy: -24.845
bonds (distance) P-C4' energy: -32.290
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -10.494
tors. eta vs tors. theta energy: 0.923
Dist. restrs. and SS energy: 10.607 (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: 2
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -478.563413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.563413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.890297 (E_RNA)
where:
Base-Base interactions energy: -332.954
where: short stacking energy: -129.876
Base-Backbone interact. energy: -0.430
local terms energy: -162.506214
where:
bonds (distance) C4'-P energy: -30.045
bonds (distance) P-C4' energy: -36.420
flat angles C4'-P-C4' energy: -36.513
flat angles P-C4'-P energy: -21.819
tors. eta vs tors. theta energy: -37.710
Dist. restrs. and SS energy: 17.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 33
Temperature: 0.950000
Total energy: -463.301297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.301297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.247792 (E_RNA)
where:
Base-Base interactions energy: -307.706
where: short stacking energy: -135.246
Base-Backbone interact. energy: -1.978
local terms energy: -165.563519
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -35.346
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -25.140
tors. eta vs tors. theta energy: -39.668
Dist. restrs. and SS energy: 11.946 (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: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -453.614731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.614731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.040258 (E_RNA)
where:
Base-Base interactions energy: -307.033
where: short stacking energy: -135.903
Base-Backbone interact. energy: -0.247
local terms energy: -160.759837
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -34.773
flat angles C4'-P-C4' energy: -34.883
flat angles P-C4'-P energy: -18.833
tors. eta vs tors. theta energy: -43.660
Dist. restrs. and SS energy: 14.426 (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: 5
=====================================
Write number: 33
Temperature: 1.050000
Total energy: -350.600333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.600333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.547016 (E_RNA)
where:
Base-Base interactions energy: -211.650
where: short stacking energy: -94.118
Base-Backbone interact. energy: 0.762
local terms energy: -147.750474
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -38.498
flat angles C4'-P-C4' energy: -37.340
flat angles P-C4'-P energy: -18.587
tors. eta vs tors. theta energy: -23.231
Dist. restrs. and SS energy: 7.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -448.757448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.757448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.418498 (E_RNA)
where:
Base-Base interactions energy: -314.509
where: short stacking energy: -127.438
Base-Backbone interact. energy: 0.827
local terms energy: -145.775712
where:
bonds (distance) C4'-P energy: -25.771
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -28.747
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -39.518
Dist. restrs. and SS energy: 10.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -360.246593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.246593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.633634 (E_RNA)
where:
Base-Base interactions energy: -231.181
where: short stacking energy: -107.712
Base-Backbone interact. energy: -0.754
local terms energy: -133.699177
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -31.037
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -20.606
Dist. restrs. and SS energy: 5.387 (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: 4
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -263.607333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.607333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.695353 (E_RNA)
where:
Base-Base interactions energy: -165.449
where: short stacking energy: -76.497
Base-Backbone interact. energy: -0.394
local terms energy: -110.753338
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -11.512
tors. eta vs tors. theta energy: -11.547
Dist. restrs. and SS energy: 12.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -280.789679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.789679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.994397 (E_RNA)
where:
Base-Base interactions energy: -189.670
where: short stacking energy: -68.098
Base-Backbone interact. energy: -0.260
local terms energy: -113.064102
where:
bonds (distance) C4'-P energy: -27.690
bonds (distance) P-C4' energy: -29.239
flat angles C4'-P-C4' energy: -19.938
flat angles P-C4'-P energy: -16.356
tors. eta vs tors. theta energy: -19.841
Dist. restrs. and SS energy: 22.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -164.908240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.908240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.985238 (E_RNA)
where:
Base-Base interactions energy: -87.241
where: short stacking energy: -48.484
Base-Backbone interact. energy: -2.121
local terms energy: -97.622862
where:
bonds (distance) C4'-P energy: -18.182
bonds (distance) P-C4' energy: -33.966
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -22.391
tors. eta vs tors. theta energy: 3.234
Dist. restrs. and SS energy: 22.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -150.233504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.233504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.007472 (E_RNA)
where:
Base-Base interactions energy: -79.197
where: short stacking energy: -39.946
Base-Backbone interact. energy: -1.265
local terms energy: -92.743497
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -30.306
flat angles C4'-P-C4' energy: -25.879
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: 7.039
Dist. restrs. and SS energy: 22.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -483.143157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.143157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.578472 (E_RNA)
where:
Base-Base interactions energy: -328.834
where: short stacking energy: -141.376
Base-Backbone interact. energy: -1.000
local terms energy: -165.078050
where:
bonds (distance) C4'-P energy: -30.820
bonds (distance) P-C4' energy: -34.574
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -26.340
tors. eta vs tors. theta energy: -38.031
Dist. restrs. and SS energy: 11.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -487.154697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.154697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.115499 (E_RNA)
where:
Base-Base interactions energy: -338.318
where: short stacking energy: -132.740
Base-Backbone interact. energy: -1.209
local terms energy: -164.589115
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -32.131
flat angles C4'-P-C4' energy: -36.438
flat angles P-C4'-P energy: -23.973
tors. eta vs tors. theta energy: -43.232
Dist. restrs. and SS energy: 16.961 (S_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: 34
Temperature: 1.000000
Total energy: -456.174938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.174938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.317475 (E_RNA)
where:
Base-Base interactions energy: -306.768
where: short stacking energy: -132.628
Base-Backbone interact. energy: -0.316
local terms energy: -163.233480
where:
bonds (distance) C4'-P energy: -35.487
bonds (distance) P-C4' energy: -31.343
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -42.052
Dist. restrs. and SS energy: 14.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -393.023070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.023070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.406451 (E_RNA)
where:
Base-Base interactions energy: -275.607
where: short stacking energy: -114.899
Base-Backbone interact. energy: -0.151
local terms energy: -133.648469
where:
bonds (distance) C4'-P energy: -30.509
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -22.712
tors. eta vs tors. theta energy: -20.385
Dist. restrs. and SS energy: 16.383 (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: 7
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -413.210420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.210420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.620623 (E_RNA)
where:
Base-Base interactions energy: -276.370
where: short stacking energy: -118.450
Base-Backbone interact. energy: -0.251
local terms energy: -148.999541
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -29.795
flat angles C4'-P-C4' energy: -35.651
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -32.468
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: 6, replica: 3
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -349.885755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.885755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.702036 (E_RNA)
where:
Base-Base interactions energy: -236.495
where: short stacking energy: -109.441
Base-Backbone interact. energy: -0.910
local terms energy: -124.297441
where:
bonds (distance) C4'-P energy: -22.898
bonds (distance) P-C4' energy: -33.111
flat angles C4'-P-C4' energy: -34.295
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -20.439
Dist. restrs. and SS energy: 11.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 34
Temperature: 1.200000
Total energy: -312.874304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.874304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.819753 (E_RNA)
where:
Base-Base interactions energy: -199.904
where: short stacking energy: -77.002
Base-Backbone interact. energy: -1.743
local terms energy: -129.172752
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -31.965
flat angles P-C4'-P energy: -14.502
tors. eta vs tors. theta energy: -19.486
Dist. restrs. and SS energy: 17.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -240.727890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.727890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.401659 (E_RNA)
where:
Base-Base interactions energy: -144.852
where: short stacking energy: -69.163
Base-Backbone interact. energy: 1.495
local terms energy: -110.044991
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -30.852
flat angles P-C4'-P energy: -14.886
tors. eta vs tors. theta energy: -6.829
Dist. restrs. and SS energy: 12.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -165.308472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.308472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.013248 (E_RNA)
where:
Base-Base interactions energy: -71.260
where: short stacking energy: -50.844
Base-Backbone interact. energy: -1.558
local terms energy: -103.425587
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -26.095
flat angles C4'-P-C4' energy: -21.862
flat angles P-C4'-P energy: -18.762
tors. eta vs tors. theta energy: -9.179
Dist. restrs. and SS energy: 10.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -176.282226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.282226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.801342 (E_RNA)
where:
Base-Base interactions energy: -99.192
where: short stacking energy: -48.200
Base-Backbone interact. energy: -0.071
local terms energy: -95.538837
where:
bonds (distance) C4'-P energy: -18.834
bonds (distance) P-C4' energy: -31.198
flat angles C4'-P-C4' energy: -25.469
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -4.531
Dist. restrs. and SS energy: 18.519 (S_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: 35
Temperature: 0.900000
Total energy: -479.041528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.041528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.059067 (E_RNA)
where:
Base-Base interactions energy: -325.153
where: short stacking energy: -134.204
Base-Backbone interact. energy: -0.736
local terms energy: -165.169925
where:
bonds (distance) C4'-P energy: -34.745
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -25.528
tors. eta vs tors. theta energy: -35.528
Dist. restrs. and SS energy: 12.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 35
Temperature: 0.950000
Total energy: -486.698278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.698278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.300137 (E_RNA)
where:
Base-Base interactions energy: -339.305
where: short stacking energy: -158.265
Base-Backbone interact. energy: -0.728
local terms energy: -160.266977
where:
bonds (distance) C4'-P energy: -32.148
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -33.794
flat angles P-C4'-P energy: -20.640
tors. eta vs tors. theta energy: -45.564
Dist. restrs. and SS energy: 13.602 (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: 1
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -468.218779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.218779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.437669 (E_RNA)
where:
Base-Base interactions energy: -318.146
where: short stacking energy: -133.115
Base-Backbone interact. energy: -0.426
local terms energy: -162.971924
where:
bonds (distance) C4'-P energy: -34.561
bonds (distance) P-C4' energy: -30.780
flat angles C4'-P-C4' energy: -36.867
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -37.639
Dist. restrs. and SS energy: 13.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -423.281928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.281928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.938381 (E_RNA)
where:
Base-Base interactions energy: -272.213
where: short stacking energy: -126.917
Base-Backbone interact. energy: -0.506
local terms energy: -158.521774
where:
bonds (distance) C4'-P energy: -31.328
bonds (distance) P-C4' energy: -35.022
flat angles C4'-P-C4' energy: -33.300
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -39.419
Dist. restrs. and SS energy: 5.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.303 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -346.797936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.797936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.755773 (E_RNA)
where:
Base-Base interactions energy: -224.639
where: short stacking energy: -92.734
Base-Backbone interact. energy: -0.520
local terms energy: -141.596541
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -34.529
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -21.568
tors. eta vs tors. theta energy: -27.292
Dist. restrs. and SS energy: 19.958 (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: 35
Temperature: 1.150000
Total energy: -382.062154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.062154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.998896 (E_RNA)
where:
Base-Base interactions energy: -247.681
where: short stacking energy: -104.970
Base-Backbone interact. energy: 0.155
local terms energy: -142.473253
where:
bonds (distance) C4'-P energy: -30.455
bonds (distance) P-C4' energy: -30.839
flat angles C4'-P-C4' energy: -27.783
flat angles P-C4'-P energy: -19.177
tors. eta vs tors. theta energy: -34.218
Dist. restrs. and SS energy: 7.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -279.015378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.015378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.899918 (E_RNA)
where:
Base-Base interactions energy: -178.161
where: short stacking energy: -83.628
Base-Backbone interact. energy: -0.554
local terms energy: -118.184886
where:
bonds (distance) C4'-P energy: -22.478
bonds (distance) P-C4' energy: -28.938
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: -17.753
Dist. restrs. and SS energy: 17.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -197.995061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.995061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.247196 (E_RNA)
where:
Base-Base interactions energy: -100.655
where: short stacking energy: -72.849
Base-Backbone interact. energy: 3.633
local terms energy: -114.282568
where:
bonds (distance) C4'-P energy: -30.353
bonds (distance) P-C4' energy: -35.020
flat angles C4'-P-C4' energy: -24.599
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -5.514
Dist. restrs. and SS energy: 13.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 35
Temperature: 1.300000
Total energy: -226.056965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.056965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.304811 (E_RNA)
where:
Base-Base interactions energy: -134.592
where: short stacking energy: -62.582
Base-Backbone interact. energy: -0.818
local terms energy: -107.894994
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -34.212
flat angles C4'-P-C4' energy: -29.592
flat angles P-C4'-P energy: -11.060
tors. eta vs tors. theta energy: -8.233
Dist. restrs. and SS energy: 17.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -178.598908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.598908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.945741 (E_RNA)
where:
Base-Base interactions energy: -105.391
where: short stacking energy: -53.839
Base-Backbone interact. energy: -0.495
local terms energy: -83.059568
where:
bonds (distance) C4'-P energy: -28.681
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -21.610
flat angles P-C4'-P energy: -2.594
tors. eta vs tors. theta energy: -2.168
Dist. restrs. and SS energy: 10.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -472.574262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.574262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.390930 (E_RNA)
where:
Base-Base interactions energy: -320.254
where: short stacking energy: -136.016
Base-Backbone interact. energy: -2.140
local terms energy: -158.997293
where:
bonds (distance) C4'-P energy: -31.725
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -39.112
Dist. restrs. and SS energy: 8.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -476.491592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.491592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.082364 (E_RNA)
where:
Base-Base interactions energy: -336.355
where: short stacking energy: -137.270
Base-Backbone interact. energy: -0.832
local terms energy: -153.894414
where:
bonds (distance) C4'-P energy: -31.228
bonds (distance) P-C4' energy: -34.264
flat angles C4'-P-C4' energy: -30.893
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -34.565
Dist. restrs. and SS energy: 14.591 (S_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: 36
Temperature: 1.000000
Total energy: -457.222882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.222882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.123753 (E_RNA)
where:
Base-Base interactions energy: -302.784
where: short stacking energy: -143.187
Base-Backbone interact. energy: -0.520
local terms energy: -167.820346
where:
bonds (distance) C4'-P energy: -34.100
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -30.042
flat angles P-C4'-P energy: -25.641
tors. eta vs tors. theta energy: -43.231
Dist. restrs. and SS energy: 13.901 (S_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: 36
Temperature: 1.050000
Total energy: -424.570381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.570381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.536101 (E_RNA)
where:
Base-Base interactions energy: -273.044
where: short stacking energy: -130.723
Base-Backbone interact. energy: -0.110
local terms energy: -159.382133
where:
bonds (distance) C4'-P energy: -32.550
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -23.043
tors. eta vs tors. theta energy: -41.354
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: 5, replica: 3
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -397.303328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.303328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.052458 (E_RNA)
where:
Base-Base interactions energy: -254.865
where: short stacking energy: -115.404
Base-Backbone interact. energy: -0.609
local terms energy: -150.577789
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -30.347
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -39.342
Dist. restrs. and SS energy: 8.749 (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: 5
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -292.344441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.344441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.953670 (E_RNA)
where:
Base-Base interactions energy: -189.090
where: short stacking energy: -89.118
Base-Backbone interact. energy: -0.489
local terms energy: -120.374905
where:
bonds (distance) C4'-P energy: -30.970
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -33.967
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -12.419
Dist. restrs. and SS energy: 17.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -274.308604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.308604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.457361 (E_RNA)
where:
Base-Base interactions energy: -184.802
where: short stacking energy: -91.746
Base-Backbone interact. energy: -1.074
local terms energy: -109.581359
where:
bonds (distance) C4'-P energy: -22.583
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -30.376
flat angles P-C4'-P energy: -16.903
tors. eta vs tors. theta energy: -13.332
Dist. restrs. and SS energy: 21.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -244.168401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.168401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.536400 (E_RNA)
where:
Base-Base interactions energy: -153.254
where: short stacking energy: -74.978
Base-Backbone interact. energy: 1.516
local terms energy: -104.798653
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -28.299
flat angles C4'-P-C4' energy: -21.544
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -12.893
Dist. restrs. and SS energy: 12.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -163.725708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.725708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.006121 (E_RNA)
where:
Base-Base interactions energy: -84.827
where: short stacking energy: -38.527
Base-Backbone interact. energy: -1.191
local terms energy: -91.988179
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -28.928
flat angles P-C4'-P energy: -11.908
tors. eta vs tors. theta energy: 7.463
Dist. restrs. and SS energy: 14.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -216.297652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.297652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.017277 (E_RNA)
where:
Base-Base interactions energy: -122.782
where: short stacking energy: -67.628
Base-Backbone interact. energy: -1.101
local terms energy: -111.134564
where:
bonds (distance) C4'-P energy: -28.670
bonds (distance) P-C4' energy: -34.574
flat angles C4'-P-C4' energy: -24.526
flat angles P-C4'-P energy: -10.729
tors. eta vs tors. theta energy: -12.635
Dist. restrs. and SS energy: 18.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -467.789181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.789181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.762038 (E_RNA)
where:
Base-Base interactions energy: -317.823
where: short stacking energy: -137.370
Base-Backbone interact. energy: -0.697
local terms energy: -161.921674
where:
bonds (distance) C4'-P energy: -36.611
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -34.109
Dist. restrs. and SS energy: 11.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -477.524330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.524330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.355082 (E_RNA)
where:
Base-Base interactions energy: -313.924
where: short stacking energy: -142.116
Base-Backbone interact. energy: -0.672
local terms energy: -173.759874
where:
bonds (distance) C4'-P energy: -35.365
bonds (distance) P-C4' energy: -38.925
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -19.888
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 10.831 (S_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: 1.000000
Total energy: -462.197683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.197683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.905225 (E_RNA)
where:
Base-Base interactions energy: -327.635
where: short stacking energy: -112.422
Base-Backbone interact. energy: -1.186
local terms energy: -148.083613
where:
bonds (distance) C4'-P energy: -32.155
bonds (distance) P-C4' energy: -33.713
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -23.917
tors. eta vs tors. theta energy: -30.014
Dist. restrs. and SS energy: 14.708 (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: 7
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -419.711913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.711913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.160467 (E_RNA)
where:
Base-Base interactions energy: -272.902
where: short stacking energy: -111.032
Base-Backbone interact. energy: -0.332
local terms energy: -153.925829
where:
bonds (distance) C4'-P energy: -30.945
bonds (distance) P-C4' energy: -29.845
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -40.305
Dist. restrs. and SS energy: 7.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -379.773135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.773135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.192720 (E_RNA)
where:
Base-Base interactions energy: -239.035
where: short stacking energy: -103.348
Base-Backbone interact. energy: -0.794
local terms energy: -151.363675
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -35.770
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -25.057
tors. eta vs tors. theta energy: -27.573
Dist. restrs. and SS energy: 11.420 (S_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: 1.150000
Total energy: -316.222118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.222118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.179123 (E_RNA)
where:
Base-Base interactions energy: -197.455
where: short stacking energy: -75.406
Base-Backbone interact. energy: -1.612
local terms energy: -127.112118
where:
bonds (distance) C4'-P energy: -27.224
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -32.727
flat angles P-C4'-P energy: -20.537
tors. eta vs tors. theta energy: -11.136
Dist. restrs. and SS energy: 9.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 37
Temperature: 1.200000
Total energy: -274.464601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.464601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.700653 (E_RNA)
where:
Base-Base interactions energy: -167.664
where: short stacking energy: -84.860
Base-Backbone interact. energy: -0.076
local terms energy: -123.960699
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -29.851
flat angles P-C4'-P energy: -19.397
tors. eta vs tors. theta energy: -12.892
Dist. restrs. and SS energy: 17.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -272.545638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.545638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.579756 (E_RNA)
where:
Base-Base interactions energy: -169.256
where: short stacking energy: -66.897
Base-Backbone interact. energy: 1.297
local terms energy: -113.621153
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -27.319
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -15.225
tors. eta vs tors. theta energy: -10.882
Dist. restrs. and SS energy: 9.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -200.652807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.652807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.907728 (E_RNA)
where:
Base-Base interactions energy: -98.608
where: short stacking energy: -53.627
Base-Backbone interact. energy: 0.692
local terms energy: -124.991380
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -40.009
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -19.151
tors. eta vs tors. theta energy: -7.143
Dist. restrs. and SS energy: 22.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 37
Temperature: 1.350000
Total energy: -191.923763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.923763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.789655 (E_RNA)
where:
Base-Base interactions energy: -102.401
where: short stacking energy: -62.965
Base-Backbone interact. energy: -0.015
local terms energy: -103.372865
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -10.033
tors. eta vs tors. theta energy: -5.959
Dist. restrs. and SS energy: 13.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 38
Temperature: 0.900000
Total energy: -474.002806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.002806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.925624 (E_RNA)
where:
Base-Base interactions energy: -315.521
where: short stacking energy: -137.325
Base-Backbone interact. energy: -0.244
local terms energy: -171.160990
where:
bonds (distance) C4'-P energy: -32.721
bonds (distance) P-C4' energy: -37.825
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -27.223
tors. eta vs tors. theta energy: -39.938
Dist. restrs. and SS energy: 12.923 (S_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: 0.950000
Total energy: -451.396147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.396147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.181366 (E_RNA)
where:
Base-Base interactions energy: -302.886
where: short stacking energy: -119.103
Base-Backbone interact. energy: -0.906
local terms energy: -157.526622
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -36.833
flat angles C4'-P-C4' energy: -37.378
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -35.305
Dist. restrs. and SS energy: 7.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.137 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -474.242903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.242903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.659921 (E_RNA)
where:
Base-Base interactions energy: -327.568
where: short stacking energy: -128.469
Base-Backbone interact. energy: -1.464
local terms energy: -158.628004
where:
bonds (distance) C4'-P energy: -31.536
bonds (distance) P-C4' energy: -36.938
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -19.629
tors. eta vs tors. theta energy: -38.777
Dist. restrs. and SS energy: 13.417 (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: 38
Temperature: 1.050000
Total energy: -420.645773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.645773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.730836 (E_RNA)
where:
Base-Base interactions energy: -277.850
where: short stacking energy: -121.932
Base-Backbone interact. energy: 0.004
local terms energy: -150.708206
where:
bonds (distance) C4'-P energy: -30.344
bonds (distance) P-C4' energy: -37.031
flat angles C4'-P-C4' energy: -30.352
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -31.111
Dist. restrs. and SS energy: 7.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.822 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -400.060379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.060379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.981134 (E_RNA)
where:
Base-Base interactions energy: -270.388
where: short stacking energy: -106.166
Base-Backbone interact. energy: -1.392
local terms energy: -139.201285
where:
bonds (distance) C4'-P energy: -28.888
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -11.339
tors. eta vs tors. theta energy: -34.418
Dist. restrs. and SS energy: 10.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -299.316111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.316111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.331719 (E_RNA)
where:
Base-Base interactions energy: -200.085
where: short stacking energy: -94.940
Base-Backbone interact. energy: -0.585
local terms energy: -112.661907
where:
bonds (distance) C4'-P energy: -27.715
bonds (distance) P-C4' energy: -22.839
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -21.702
tors. eta vs tors. theta energy: -9.748
Dist. restrs. and SS energy: 14.016 (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: 10
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -309.845887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.845887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.047897 (E_RNA)
where:
Base-Base interactions energy: -200.543
where: short stacking energy: -96.887
Base-Backbone interact. energy: -0.645
local terms energy: -122.859490
where:
bonds (distance) C4'-P energy: -23.249
bonds (distance) P-C4' energy: -27.170
flat angles C4'-P-C4' energy: -27.684
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: -20.712
Dist. restrs. and SS energy: 14.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -255.305335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.305335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.272090 (E_RNA)
where:
Base-Base interactions energy: -151.178
where: short stacking energy: -58.881
Base-Backbone interact. energy: 5.469
local terms energy: -127.562750
where:
bonds (distance) C4'-P energy: -30.990
bonds (distance) P-C4' energy: -38.923
flat angles C4'-P-C4' energy: -29.388
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -3.647
Dist. restrs. and SS energy: 17.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -215.167658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.167658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.110401 (E_RNA)
where:
Base-Base interactions energy: -112.119
where: short stacking energy: -62.206
Base-Backbone interact. energy: -0.806
local terms energy: -117.185561
where:
bonds (distance) C4'-P energy: -25.086
bonds (distance) P-C4' energy: -35.930
flat angles C4'-P-C4' energy: -27.150
flat angles P-C4'-P energy: -15.255
tors. eta vs tors. theta energy: -13.764
Dist. restrs. and SS energy: 14.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -137.597065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.597065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.208998 (E_RNA)
where:
Base-Base interactions energy: -39.101
where: short stacking energy: -28.385
Base-Backbone interact. energy: 1.782
local terms energy: -112.889899
where:
bonds (distance) C4'-P energy: -35.167
bonds (distance) P-C4' energy: -26.051
flat angles C4'-P-C4' energy: -31.430
flat angles P-C4'-P energy: -18.186
tors. eta vs tors. theta energy: -2.057
Dist. restrs. and SS energy: 12.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -478.651785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.651785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.149257 (E_RNA)
where:
Base-Base interactions energy: -333.260
where: short stacking energy: -144.779
Base-Backbone interact. energy: -0.906
local terms energy: -158.983578
where:
bonds (distance) C4'-P energy: -27.378
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -34.128
flat angles P-C4'-P energy: -19.643
tors. eta vs tors. theta energy: -44.078
Dist. restrs. and SS energy: 14.497 (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: 2
=====================================
Write number: 39
Temperature: 0.950000
Total energy: -485.710308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.710308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.549887 (E_RNA)
where:
Base-Base interactions energy: -351.654
where: short stacking energy: -130.794
Base-Backbone interact. energy: -0.697
local terms energy: -148.199605
where:
bonds (distance) C4'-P energy: -29.505
bonds (distance) P-C4' energy: -20.836
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -41.805
Dist. restrs. and SS energy: 14.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -439.747322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.747322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.036431 (E_RNA)
where:
Base-Base interactions energy: -305.332
where: short stacking energy: -129.025
Base-Backbone interact. energy: -1.573
local terms energy: -147.131931
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -30.469
flat angles C4'-P-C4' energy: -31.578
flat angles P-C4'-P energy: -22.973
tors. eta vs tors. theta energy: -32.962
Dist. restrs. and SS energy: 14.289 (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: 3
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -457.427234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.427234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.580383 (E_RNA)
where:
Base-Base interactions energy: -310.781
where: short stacking energy: -121.479
Base-Backbone interact. energy: -0.490
local terms energy: -157.309424
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -27.860
flat angles C4'-P-C4' energy: -33.523
flat angles P-C4'-P energy: -22.302
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 11.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -399.421568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.421568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.287951 (E_RNA)
where:
Base-Base interactions energy: -261.239
where: short stacking energy: -133.460
Base-Backbone interact. energy: -0.088
local terms energy: -146.961593
where:
bonds (distance) C4'-P energy: -26.682
bonds (distance) P-C4' energy: -25.387
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -42.656
Dist. restrs. and SS energy: 8.866 (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: 5
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -308.819664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.819664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.873884 (E_RNA)
where:
Base-Base interactions energy: -190.476
where: short stacking energy: -83.294
Base-Backbone interact. energy: 0.686
local terms energy: -137.083282
where:
bonds (distance) C4'-P energy: -29.603
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -24.682
tors. eta vs tors. theta energy: -16.692
Dist. restrs. and SS energy: 18.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -274.481187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.481187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.203228 (E_RNA)
where:
Base-Base interactions energy: -167.784
where: short stacking energy: -94.240
Base-Backbone interact. energy: 1.146
local terms energy: -118.564698
where:
bonds (distance) C4'-P energy: -33.247
bonds (distance) P-C4' energy: -24.896
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -10.732
tors. eta vs tors. theta energy: -22.122
Dist. restrs. and SS energy: 10.722 (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: 8
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -182.665095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.665095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.012069 (E_RNA)
where:
Base-Base interactions energy: -96.199
where: short stacking energy: -56.060
Base-Backbone interact. energy: -0.804
local terms energy: -103.008708
where:
bonds (distance) C4'-P energy: -34.739
bonds (distance) P-C4' energy: -32.215
flat angles C4'-P-C4' energy: -30.276
flat angles P-C4'-P energy: -8.963
tors. eta vs tors. theta energy: 3.185
Dist. restrs. and SS energy: 17.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -196.979224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.979224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.042148 (E_RNA)
where:
Base-Base interactions energy: -118.323
where: short stacking energy: -66.417
Base-Backbone interact. energy: 2.557
local terms energy: -104.276377
where:
bonds (distance) C4'-P energy: -24.546
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -23.022
flat angles P-C4'-P energy: -14.527
tors. eta vs tors. theta energy: -10.396
Dist. restrs. and SS energy: 23.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 39
Temperature: 1.350000
Total energy: -141.308034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.308034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.177833 (E_RNA)
where:
Base-Base interactions energy: -70.821
where: short stacking energy: -42.607
Base-Backbone interact. energy: 0.431
local terms energy: -86.787699
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -24.828
flat angles P-C4'-P energy: -8.746
tors. eta vs tors. theta energy: 2.974
Dist. restrs. and SS energy: 15.870 (S_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: 40
Temperature: 0.900000
Total energy: -515.987850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.987850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.959562 (E_RNA)
where:
Base-Base interactions energy: -372.473
where: short stacking energy: -137.324
Base-Backbone interact. energy: -2.028
local terms energy: -156.458915
where:
bonds (distance) C4'-P energy: -31.864
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -28.198
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -43.757
Dist. restrs. and SS energy: 14.972 (S_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: 40
Temperature: 0.950000
Total energy: -472.531983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.531983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.777808 (E_RNA)
where:
Base-Base interactions energy: -309.059
where: short stacking energy: -131.699
Base-Backbone interact. energy: -1.121
local terms energy: -175.597935
where:
bonds (distance) C4'-P energy: -36.789
bonds (distance) P-C4' energy: -36.664
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -25.283
tors. eta vs tors. theta energy: -42.964
Dist. restrs. and SS energy: 13.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -453.088132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.088132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.253288 (E_RNA)
where:
Base-Base interactions energy: -309.757
where: short stacking energy: -117.170
Base-Backbone interact. energy: 0.124
local terms energy: -154.620147
where:
bonds (distance) C4'-P energy: -33.468
bonds (distance) P-C4' energy: -31.730
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -40.467
Dist. restrs. and SS energy: 11.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -429.847020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.847020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.917216 (E_RNA)
where:
Base-Base interactions energy: -294.941
where: short stacking energy: -119.210
Base-Backbone interact. energy: -1.106
local terms energy: -146.869928
where:
bonds (distance) C4'-P energy: -34.029
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -13.045
tors. eta vs tors. theta energy: -37.364
Dist. restrs. and SS energy: 13.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -432.947122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.947122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.936221 (E_RNA)
where:
Base-Base interactions energy: -275.210
where: short stacking energy: -131.709
Base-Backbone interact. energy: -0.092
local terms energy: -163.633651
where:
bonds (distance) C4'-P energy: -33.173
bonds (distance) P-C4' energy: -27.047
flat angles C4'-P-C4' energy: -37.720
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -48.184
Dist. restrs. and SS energy: 5.989 (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: 5
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -324.395591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.395591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.353329 (E_RNA)
where:
Base-Base interactions energy: -207.431
where: short stacking energy: -89.706
Base-Backbone interact. energy: 0.209
local terms energy: -132.131924
where:
bonds (distance) C4'-P energy: -29.040
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -23.045
Dist. restrs. and SS energy: 14.958 (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: 10
=====================================
Write number: 40
Temperature: 1.200000
Total energy: -322.469867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.469867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.942870 (E_RNA)
where:
Base-Base interactions energy: -211.903
where: short stacking energy: -107.134
Base-Backbone interact. energy: -1.891
local terms energy: -125.405320
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -14.317
tors. eta vs tors. theta energy: -24.951
Dist. restrs. and SS energy: 16.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.256 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 40
Temperature: 1.250000
Total energy: -176.133905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.133905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.943705 (E_RNA)
where:
Base-Base interactions energy: -96.717
where: short stacking energy: -41.918
Base-Backbone interact. energy: 1.141
local terms energy: -99.367923
where:
bonds (distance) C4'-P energy: -30.994
bonds (distance) P-C4' energy: -34.656
flat angles C4'-P-C4' energy: -14.304
flat angles P-C4'-P energy: -13.243
tors. eta vs tors. theta energy: -6.171
Dist. restrs. and SS energy: 18.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -162.384047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.384047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.457438 (E_RNA)
where:
Base-Base interactions energy: -84.302
where: short stacking energy: -44.454
Base-Backbone interact. energy: 1.317
local terms energy: -93.471688
where:
bonds (distance) C4'-P energy: -27.120
bonds (distance) P-C4' energy: -33.043
flat angles C4'-P-C4' energy: -19.073
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: 2.491
Dist. restrs. and SS energy: 14.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 40
Temperature: 1.350000
Total energy: -149.605090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.605090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.069443 (E_RNA)
where:
Base-Base interactions energy: -76.362
where: short stacking energy: -56.150
Base-Backbone interact. energy: -0.350
local terms energy: -86.356903
where:
bonds (distance) C4'-P energy: -21.206
bonds (distance) P-C4' energy: -24.616
flat angles C4'-P-C4' energy: -24.698
flat angles P-C4'-P energy: -15.794
tors. eta vs tors. theta energy: -0.042
Dist. restrs. and SS energy: 13.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -506.490602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.490602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.060380 (E_RNA)
where:
Base-Base interactions energy: -359.363
where: short stacking energy: -133.596
Base-Backbone interact. energy: -1.237
local terms energy: -160.460771
where:
bonds (distance) C4'-P energy: -36.270
bonds (distance) P-C4' energy: -32.720
flat angles C4'-P-C4' energy: -30.785
flat angles P-C4'-P energy: -17.832
tors. eta vs tors. theta energy: -42.855
Dist. restrs. and SS energy: 14.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -474.557566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.557566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.738484 (E_RNA)
where:
Base-Base interactions energy: -330.213
where: short stacking energy: -142.637
Base-Backbone interact. energy: -0.512
local terms energy: -157.013595
where:
bonds (distance) C4'-P energy: -29.146
bonds (distance) P-C4' energy: -25.541
flat angles C4'-P-C4' energy: -35.002
flat angles P-C4'-P energy: -25.402
tors. eta vs tors. theta energy: -41.923
Dist. restrs. and SS energy: 13.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -462.489617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.489617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.736661 (E_RNA)
where:
Base-Base interactions energy: -309.754
where: short stacking energy: -130.167
Base-Backbone interact. energy: -0.292
local terms energy: -162.690345
where:
bonds (distance) C4'-P energy: -35.732
bonds (distance) P-C4' energy: -30.610
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -19.850
tors. eta vs tors. theta energy: -41.330
Dist. restrs. and SS energy: 10.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -434.763133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.763133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.818943 (E_RNA)
where:
Base-Base interactions energy: -311.560
where: short stacking energy: -124.110
Base-Backbone interact. energy: -1.838
local terms energy: -133.420316
where:
bonds (distance) C4'-P energy: -24.515
bonds (distance) P-C4' energy: -31.761
flat angles C4'-P-C4' energy: -26.409
flat angles P-C4'-P energy: -17.040
tors. eta vs tors. theta energy: -33.695
Dist. restrs. and SS energy: 12.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -429.016813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.016813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.731748 (E_RNA)
where:
Base-Base interactions energy: -283.544
where: short stacking energy: -133.583
Base-Backbone interact. energy: -0.652
local terms energy: -156.536031
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -34.185
flat angles C4'-P-C4' energy: -33.631
flat angles P-C4'-P energy: -18.179
tors. eta vs tors. theta energy: -44.797
Dist. restrs. and SS energy: 11.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -332.034617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.034617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.476388 (E_RNA)
where:
Base-Base interactions energy: -227.525
where: short stacking energy: -109.193
Base-Backbone interact. energy: 0.808
local terms energy: -119.758883
where:
bonds (distance) C4'-P energy: -20.000
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -32.647
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -25.659
Dist. restrs. and SS energy: 14.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -293.113342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.113342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.532577 (E_RNA)
where:
Base-Base interactions energy: -187.004
where: short stacking energy: -69.746
Base-Backbone interact. energy: -0.546
local terms energy: -122.982430
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -34.096
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -17.456
tors. eta vs tors. theta energy: -15.349
Dist. restrs. and SS energy: 17.419 (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: 41
Temperature: 1.250000
Total energy: -175.397423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.397423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.708623 (E_RNA)
where:
Base-Base interactions energy: -94.496
where: short stacking energy: -50.419
Base-Backbone interact. energy: -1.409
local terms energy: -95.952861
where:
bonds (distance) C4'-P energy: -22.746
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -24.613
flat angles P-C4'-P energy: -17.675
tors. eta vs tors. theta energy: -0.304
Dist. restrs. and SS energy: 15.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.149 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -145.348665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.348665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.027265 (E_RNA)
where:
Base-Base interactions energy: -63.670
where: short stacking energy: -43.140
Base-Backbone interact. energy: -1.032
local terms energy: -95.325691
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -28.558
flat angles P-C4'-P energy: -13.016
tors. eta vs tors. theta energy: 10.685
Dist. restrs. and SS energy: 14.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 41
Temperature: 1.350000
Total energy: -144.797086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.797086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.360050 (E_RNA)
where:
Base-Base interactions energy: -74.415
where: short stacking energy: -42.183
Base-Backbone interact. energy: -0.793
local terms energy: -83.024043
where:
bonds (distance) C4'-P energy: -22.097
bonds (distance) P-C4' energy: -18.284
flat angles C4'-P-C4' energy: -32.493
flat angles P-C4'-P energy: -9.679
tors. eta vs tors. theta energy: -0.471
Dist. restrs. and SS energy: 12.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -487.245867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.245867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.009934 (E_RNA)
where:
Base-Base interactions energy: -333.972
where: short stacking energy: -147.972
Base-Backbone interact. energy: -0.393
local terms energy: -166.645079
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -26.683
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -28.847
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 13.764 (S_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: 42
Temperature: 0.950000
Total energy: -500.572994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.572994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.152525 (E_RNA)
where:
Base-Base interactions energy: -356.699
where: short stacking energy: -137.877
Base-Backbone interact. energy: -1.872
local terms energy: -155.581368
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -31.085
flat angles P-C4'-P energy: -19.043
tors. eta vs tors. theta energy: -43.060
Dist. restrs. and SS energy: 13.580 (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: 6
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -419.796590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.796590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.454176 (E_RNA)
where:
Base-Base interactions energy: -283.038
where: short stacking energy: -112.804
Base-Backbone interact. energy: 4.130
local terms energy: -150.546389
where:
bonds (distance) C4'-P energy: -30.944
bonds (distance) P-C4' energy: -36.110
flat angles C4'-P-C4' energy: -34.946
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -30.778
Dist. restrs. and SS energy: 9.658 (S_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: 42
Temperature: 1.050000
Total energy: -446.389870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.389870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.371080 (E_RNA)
where:
Base-Base interactions energy: -299.453
where: short stacking energy: -114.529
Base-Backbone interact. energy: 4.364
local terms energy: -161.282170
where:
bonds (distance) C4'-P energy: -33.617
bonds (distance) P-C4' energy: -36.928
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -24.391
tors. eta vs tors. theta energy: -31.028
Dist. restrs. and SS energy: 9.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -417.861031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.861031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.784941 (E_RNA)
where:
Base-Base interactions energy: -271.590
where: short stacking energy: -105.693
Base-Backbone interact. energy: -1.083
local terms energy: -154.112111
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -28.668
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -27.014
tors. eta vs tors. theta energy: -42.176
Dist. restrs. and SS energy: 8.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -344.461344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.461344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.312717 (E_RNA)
where:
Base-Base interactions energy: -222.590
where: short stacking energy: -94.276
Base-Backbone interact. energy: -1.921
local terms energy: -135.802126
where:
bonds (distance) C4'-P energy: -35.626
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -29.095
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -18.218
Dist. restrs. and SS energy: 15.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -355.013231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.013231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.564911 (E_RNA)
where:
Base-Base interactions energy: -238.127
where: short stacking energy: -105.208
Base-Backbone interact. energy: -1.060
local terms energy: -132.377781
where:
bonds (distance) C4'-P energy: -17.203
bonds (distance) P-C4' energy: -27.990
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -21.491
tors. eta vs tors. theta energy: -32.083
Dist. restrs. and SS energy: 16.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -183.020472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.020472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.682071 (E_RNA)
where:
Base-Base interactions energy: -88.071
where: short stacking energy: -71.301
Base-Backbone interact. energy: -0.610
local terms energy: -110.001102
where:
bonds (distance) C4'-P energy: -23.354
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -11.964
tors. eta vs tors. theta energy: -14.811
Dist. restrs. and SS energy: 15.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 42
Temperature: 1.300000
Total energy: -171.327989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.327989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.722029 (E_RNA)
where:
Base-Base interactions energy: -78.341
where: short stacking energy: -52.925
Base-Backbone interact. energy: -1.409
local terms energy: -100.972544
where:
bonds (distance) C4'-P energy: -27.127
bonds (distance) P-C4' energy: -34.930
flat angles C4'-P-C4' energy: -20.410
flat angles P-C4'-P energy: -18.432
tors. eta vs tors. theta energy: -0.074
Dist. restrs. and SS energy: 9.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -135.678877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.678877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.103591 (E_RNA)
where:
Base-Base interactions energy: -64.335
where: short stacking energy: -34.725
Base-Backbone interact. energy: -0.909
local terms energy: -88.860300
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -28.138
flat angles C4'-P-C4' energy: -20.641
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: 2.801
Dist. restrs. and SS energy: 18.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -481.047609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.047609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.523863 (E_RNA)
where:
Base-Base interactions energy: -323.602
where: short stacking energy: -140.580
Base-Backbone interact. energy: -1.043
local terms energy: -168.878956
where:
bonds (distance) C4'-P energy: -33.589
bonds (distance) P-C4' energy: -30.366
flat angles C4'-P-C4' energy: -38.447
flat angles P-C4'-P energy: -21.524
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 12.476 (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: 43
Temperature: 0.950000
Total energy: -503.240174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.240174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.844844 (E_RNA)
where:
Base-Base interactions energy: -362.732
where: short stacking energy: -133.303
Base-Backbone interact. energy: 0.041
local terms energy: -151.153887
where:
bonds (distance) C4'-P energy: -25.778
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -28.842
flat angles P-C4'-P energy: -21.930
tors. eta vs tors. theta energy: -42.713
Dist. restrs. and SS energy: 10.605 (S_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: 43
Temperature: 1.000000
Total energy: -450.115659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.115659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.045223 (E_RNA)
where:
Base-Base interactions energy: -306.280
where: short stacking energy: -122.540
Base-Backbone interact. energy: -2.057
local terms energy: -152.708428
where:
bonds (distance) C4'-P energy: -31.574
bonds (distance) P-C4' energy: -35.757
flat angles C4'-P-C4' energy: -33.592
flat angles P-C4'-P energy: -17.042
tors. eta vs tors. theta energy: -34.744
Dist. restrs. and SS energy: 10.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -474.650983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.650983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.565196 (E_RNA)
where:
Base-Base interactions energy: -332.006
where: short stacking energy: -128.008
Base-Backbone interact. energy: -1.417
local terms energy: -150.693506
where:
bonds (distance) C4'-P energy: -19.255
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -21.432
tors. eta vs tors. theta energy: -41.681
Dist. restrs. and SS energy: 8.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -409.313481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.313481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.472256 (E_RNA)
where:
Base-Base interactions energy: -280.132
where: short stacking energy: -118.332
Base-Backbone interact. energy: -0.859
local terms energy: -140.480918
where:
bonds (distance) C4'-P energy: -22.421
bonds (distance) P-C4' energy: -23.912
flat angles C4'-P-C4' energy: -34.479
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -38.506
Dist. restrs. and SS energy: 12.159 (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: 10
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -361.603306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.603306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.710080 (E_RNA)
where:
Base-Base interactions energy: -237.712
where: short stacking energy: -95.255
Base-Backbone interact. energy: -1.316
local terms energy: -131.682305
where:
bonds (distance) C4'-P energy: -32.115
bonds (distance) P-C4' energy: -28.688
flat angles C4'-P-C4' energy: -25.677
flat angles P-C4'-P energy: -17.879
tors. eta vs tors. theta energy: -27.324
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: 7, replica: 5
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -323.955895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.955895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.491147 (E_RNA)
where:
Base-Base interactions energy: -216.487
where: short stacking energy: -93.331
Base-Backbone interact. energy: -3.072
local terms energy: -121.932414
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -21.946
flat angles P-C4'-P energy: -21.476
tors. eta vs tors. theta energy: -19.878
Dist. restrs. and SS energy: 17.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -243.484462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.484462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.916896 (E_RNA)
where:
Base-Base interactions energy: -142.639
where: short stacking energy: -57.853
Base-Backbone interact. energy: -0.821
local terms energy: -116.457516
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -26.563
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -17.234
Dist. restrs. and SS energy: 16.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -162.436134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.436134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.805056 (E_RNA)
where:
Base-Base interactions energy: -70.240
where: short stacking energy: -38.325
Base-Backbone interact. energy: -0.707
local terms energy: -101.858373
where:
bonds (distance) C4'-P energy: -35.596
bonds (distance) P-C4' energy: -28.474
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -9.059
tors. eta vs tors. theta energy: -0.873
Dist. restrs. and SS energy: 10.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -144.271474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.271474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.465052 (E_RNA)
where:
Base-Base interactions energy: -55.848
where: short stacking energy: -38.574
Base-Backbone interact. energy: -1.682
local terms energy: -102.934067
where:
bonds (distance) C4'-P energy: -31.623
bonds (distance) P-C4' energy: -23.922
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -19.747
tors. eta vs tors. theta energy: 3.081
Dist. restrs. and SS energy: 16.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -507.447247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.447247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.870192 (E_RNA)
where:
Base-Base interactions energy: -353.372
where: short stacking energy: -133.203
Base-Backbone interact. energy: -1.003
local terms energy: -166.494601
where:
bonds (distance) C4'-P energy: -37.870
bonds (distance) P-C4' energy: -35.236
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -40.519
Dist. restrs. and SS energy: 13.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -471.503659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.503659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.680888 (E_RNA)
where:
Base-Base interactions energy: -318.937
where: short stacking energy: -138.642
Base-Backbone interact. energy: 0.719
local terms energy: -167.463397
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -36.398
flat angles C4'-P-C4' energy: -29.599
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -47.336
Dist. restrs. and SS energy: 14.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -472.999237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.999237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.025746 (E_RNA)
where:
Base-Base interactions energy: -329.310
where: short stacking energy: -139.919
Base-Backbone interact. energy: -0.401
local terms energy: -155.315551
where:
bonds (distance) C4'-P energy: -29.917
bonds (distance) P-C4' energy: -36.897
flat angles C4'-P-C4' energy: -28.048
flat angles P-C4'-P energy: -21.363
tors. eta vs tors. theta energy: -39.091
Dist. restrs. and SS energy: 12.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -442.075043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.075043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.508160 (E_RNA)
where:
Base-Base interactions energy: -292.365
where: short stacking energy: -130.226
Base-Backbone interact. energy: -0.074
local terms energy: -161.833340
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -39.337
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -23.492
tors. eta vs tors. theta energy: -36.806
Dist. restrs. and SS energy: 11.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -402.165612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.165612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.630229 (E_RNA)
where:
Base-Base interactions energy: -273.294
where: short stacking energy: -110.258
Base-Backbone interact. energy: -0.105
local terms energy: -143.230781
where:
bonds (distance) C4'-P energy: -32.411
bonds (distance) P-C4' energy: -28.759
flat angles C4'-P-C4' energy: -34.813
flat angles P-C4'-P energy: -11.486
tors. eta vs tors. theta energy: -35.763
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: 10
=====================================
Write number: 44
Temperature: 1.150000
Total energy: -346.008060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.008060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.258863 (E_RNA)
where:
Base-Base interactions energy: -239.128
where: short stacking energy: -102.422
Base-Backbone interact. energy: -1.091
local terms energy: -120.039962
where:
bonds (distance) C4'-P energy: -19.655
bonds (distance) P-C4' energy: -20.476
flat angles C4'-P-C4' energy: -35.296
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -21.146
Dist. restrs. and SS energy: 14.251 (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: 9
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -245.059065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.059065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.683183 (E_RNA)
where:
Base-Base interactions energy: -129.774
where: short stacking energy: -72.445
Base-Backbone interact. energy: -0.610
local terms energy: -124.298886
where:
bonds (distance) C4'-P energy: -34.766
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -30.683
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: -10.825
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: 8, replica: 5
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -294.503921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.503921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.312095 (E_RNA)
where:
Base-Base interactions energy: -189.276
where: short stacking energy: -81.727
Base-Backbone interact. energy: -2.091
local terms energy: -115.944888
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -34.378
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -8.670
tors. eta vs tors. theta energy: -16.699
Dist. restrs. and SS energy: 12.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -164.412577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.412577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.233877 (E_RNA)
where:
Base-Base interactions energy: -69.606
where: short stacking energy: -41.003
Base-Backbone interact. energy: -0.313
local terms energy: -108.315335
where:
bonds (distance) C4'-P energy: -33.733
bonds (distance) P-C4' energy: -23.851
flat angles C4'-P-C4' energy: -18.416
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -9.880
Dist. restrs. and SS energy: 13.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -201.282991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.282991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.023729 (E_RNA)
where:
Base-Base interactions energy: -117.236
where: short stacking energy: -54.818
Base-Backbone interact. energy: -0.811
local terms energy: -97.976483
where:
bonds (distance) C4'-P energy: -18.945
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -21.921
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -10.965
Dist. restrs. and SS energy: 14.741 (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: 2
=====================================
Write number: 45
Temperature: 0.900000
Total energy: -526.387711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.387711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.706147 (E_RNA)
where:
Base-Base interactions energy: -384.736
where: short stacking energy: -156.434
Base-Backbone interact. energy: 1.563
local terms energy: -154.533187
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -25.471
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -18.083
tors. eta vs tors. theta energy: -46.221
Dist. restrs. and SS energy: 11.318 (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: 3
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -482.940462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.940462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.180433 (E_RNA)
where:
Base-Base interactions energy: -328.313
where: short stacking energy: -147.743
Base-Backbone interact. energy: 2.269
local terms energy: -167.600378
where:
bonds (distance) C4'-P energy: -32.539
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -37.996
flat angles P-C4'-P energy: -20.429
tors. eta vs tors. theta energy: -46.602
Dist. restrs. and SS energy: 10.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -451.848928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.848928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.869220 (E_RNA)
where:
Base-Base interactions energy: -304.727
where: short stacking energy: -136.650
Base-Backbone interact. energy: -0.483
local terms energy: -162.658658
where:
bonds (distance) C4'-P energy: -35.680
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -34.485
flat angles P-C4'-P energy: -23.727
tors. eta vs tors. theta energy: -40.071
Dist. restrs. and SS energy: 16.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -423.878411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.878411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.990988 (E_RNA)
where:
Base-Base interactions energy: -274.441
where: short stacking energy: -115.077
Base-Backbone interact. energy: -1.619
local terms energy: -157.930616
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -36.081
Dist. restrs. and SS energy: 10.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 45
Temperature: 1.100000
Total energy: -357.809404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.809404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.325949 (E_RNA)
where:
Base-Base interactions energy: -233.517
where: short stacking energy: -111.343
Base-Backbone interact. energy: -0.354
local terms energy: -132.454569
where:
bonds (distance) C4'-P energy: -34.533
bonds (distance) P-C4' energy: -26.384
flat angles C4'-P-C4' energy: -21.627
flat angles P-C4'-P energy: -19.549
tors. eta vs tors. theta energy: -30.362
Dist. restrs. and SS energy: 8.517 (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: 10
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -346.423964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.423964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.039530 (E_RNA)
where:
Base-Base interactions energy: -221.971
where: short stacking energy: -91.700
Base-Backbone interact. energy: 1.019
local terms energy: -141.864550
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -29.396
Dist. restrs. and SS energy: 15.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 45
Temperature: 1.200000
Total energy: -253.209224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.209224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.820262 (E_RNA)
where:
Base-Base interactions energy: -147.559
where: short stacking energy: -85.993
Base-Backbone interact. energy: -1.120
local terms energy: -117.141177
where:
bonds (distance) C4'-P energy: -30.207
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -22.144
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -15.370
Dist. restrs. and SS energy: 12.611 (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: 5
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -282.354965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.354965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.769979 (E_RNA)
where:
Base-Base interactions energy: -174.156
where: short stacking energy: -81.639
Base-Backbone interact. energy: -0.593
local terms energy: -120.021080
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -27.432
flat angles C4'-P-C4' energy: -35.877
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -12.148
Dist. restrs. and SS energy: 12.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 45
Temperature: 1.300000
Total energy: -179.501386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.501386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.957615 (E_RNA)
where:
Base-Base interactions energy: -85.656
where: short stacking energy: -49.956
Base-Backbone interact. energy: 0.818
local terms energy: -110.119598
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -33.762
flat angles C4'-P-C4' energy: -20.877
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -6.510
Dist. restrs. and SS energy: 15.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 45
Temperature: 1.350000
Total energy: -174.245372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.245372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.009606 (E_RNA)
where:
Base-Base interactions energy: -88.322
where: short stacking energy: -46.010
Base-Backbone interact. energy: -0.037
local terms energy: -97.650931
where:
bonds (distance) C4'-P energy: -23.328
bonds (distance) P-C4' energy: -24.458
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -3.033
Dist. restrs. and SS energy: 11.764 (S_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: 46
Temperature: 0.900000
Total energy: -527.573309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.573309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.740036 (E_RNA)
where:
Base-Base interactions energy: -381.300
where: short stacking energy: -146.224
Base-Backbone interact. energy: -0.607
local terms energy: -157.833795
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -34.279
flat angles P-C4'-P energy: -22.476
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 12.167 (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: 3
=====================================
Write number: 46
Temperature: 0.950000
Total energy: -490.775954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.775954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.510115 (E_RNA)
where:
Base-Base interactions energy: -331.018
where: short stacking energy: -129.143
Base-Backbone interact. energy: -1.642
local terms energy: -169.844474
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -32.411
flat angles C4'-P-C4' energy: -35.103
flat angles P-C4'-P energy: -28.070
tors. eta vs tors. theta energy: -43.685
Dist. restrs. and SS energy: 10.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -448.619290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.619290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.097048 (E_RNA)
where:
Base-Base interactions energy: -322.113
where: short stacking energy: -130.841
Base-Backbone interact. energy: -0.317
local terms energy: -138.667320
where:
bonds (distance) C4'-P energy: -26.701
bonds (distance) P-C4' energy: -23.849
flat angles C4'-P-C4' energy: -32.403
flat angles P-C4'-P energy: -18.585
tors. eta vs tors. theta energy: -37.130
Dist. restrs. and SS energy: 12.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -448.210660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.210660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.617861 (E_RNA)
where:
Base-Base interactions energy: -302.381
where: short stacking energy: -124.895
Base-Backbone interact. energy: -0.258
local terms energy: -156.979059
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -36.714
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -44.271
Dist. restrs. and SS energy: 11.407 (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: 10
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -371.730516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.730516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.341466 (E_RNA)
where:
Base-Base interactions energy: -242.839
where: short stacking energy: -93.205
Base-Backbone interact. energy: 1.971
local terms energy: -142.472917
where:
bonds (distance) C4'-P energy: -34.560
bonds (distance) P-C4' energy: -19.473
flat angles C4'-P-C4' energy: -41.194
flat angles P-C4'-P energy: -12.669
tors. eta vs tors. theta energy: -34.577
Dist. restrs. and SS energy: 11.611 (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: 7
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -325.501038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.501038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.827296 (E_RNA)
where:
Base-Base interactions energy: -197.781
where: short stacking energy: -81.858
Base-Backbone interact. energy: -1.353
local terms energy: -136.693622
where:
bonds (distance) C4'-P energy: -31.177
bonds (distance) P-C4' energy: -33.002
flat angles C4'-P-C4' energy: -27.687
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -24.309
Dist. restrs. and SS energy: 10.326 (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: 9
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -293.487350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.487350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.241290 (E_RNA)
where:
Base-Base interactions energy: -181.860
where: short stacking energy: -101.017
Base-Backbone interact. energy: -1.071
local terms energy: -126.310148
where:
bonds (distance) C4'-P energy: -23.448
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: -29.261
Dist. restrs. and SS energy: 15.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -257.663642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.663642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.791835 (E_RNA)
where:
Base-Base interactions energy: -167.529
where: short stacking energy: -75.147
Base-Backbone interact. energy: -2.466
local terms energy: -104.796311
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -27.965
flat angles C4'-P-C4' energy: -27.357
flat angles P-C4'-P energy: -18.386
tors. eta vs tors. theta energy: -7.394
Dist. restrs. and SS energy: 17.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -161.488359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.488359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.713589 (E_RNA)
where:
Base-Base interactions energy: -67.095
where: short stacking energy: -36.417
Base-Backbone interact. energy: -2.190
local terms energy: -101.428555
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -36.747
flat angles C4'-P-C4' energy: -20.943
flat angles P-C4'-P energy: -8.664
tors. eta vs tors. theta energy: -8.865
Dist. restrs. and SS energy: 9.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -148.890944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.890944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.935858 (E_RNA)
where:
Base-Base interactions energy: -69.796
where: short stacking energy: -27.750
Base-Backbone interact. energy: 3.372
local terms energy: -97.512363
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -23.844
flat angles P-C4'-P energy: -10.007
tors. eta vs tors. theta energy: -4.015
Dist. restrs. and SS energy: 15.045 (S_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: 47
Temperature: 0.900000
Total energy: -520.431421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.431421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.569108 (E_RNA)
where:
Base-Base interactions energy: -359.357
where: short stacking energy: -135.374
Base-Backbone interact. energy: -0.625
local terms energy: -174.149714
where:
bonds (distance) C4'-P energy: -29.787
bonds (distance) P-C4' energy: -36.904
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -25.864
tors. eta vs tors. theta energy: -46.962
Dist. restrs. and SS energy: 13.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.562 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 47
Temperature: 0.950000
Total energy: -482.037477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.037477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.987828 (E_RNA)
where:
Base-Base interactions energy: -337.005
where: short stacking energy: -142.954
Base-Backbone interact. energy: -0.504
local terms energy: -156.752839
where:
bonds (distance) C4'-P energy: -31.035
bonds (distance) P-C4' energy: -27.433
flat angles C4'-P-C4' energy: -34.730
flat angles P-C4'-P energy: -24.289
tors. eta vs tors. theta energy: -39.267
Dist. restrs. and SS energy: 11.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 47
Temperature: 1.000000
Total energy: -442.433802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.433802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.129332 (E_RNA)
where:
Base-Base interactions energy: -303.317
where: short stacking energy: -114.090
Base-Backbone interact. energy: 0.487
local terms energy: -153.299541
where:
bonds (distance) C4'-P energy: -30.003
bonds (distance) P-C4' energy: -36.304
flat angles C4'-P-C4' energy: -29.894
flat angles P-C4'-P energy: -20.579
tors. eta vs tors. theta energy: -36.520
Dist. restrs. and SS energy: 13.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -442.272190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.272190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.907688 (E_RNA)
where:
Base-Base interactions energy: -290.882
where: short stacking energy: -125.187
Base-Backbone interact. energy: -1.011
local terms energy: -164.014972
where:
bonds (distance) C4'-P energy: -32.021
bonds (distance) P-C4' energy: -36.200
flat angles C4'-P-C4' energy: -34.965
flat angles P-C4'-P energy: -22.380
tors. eta vs tors. theta energy: -38.449
Dist. restrs. and SS energy: 13.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -358.854125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.854125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.255219 (E_RNA)
where:
Base-Base interactions energy: -231.626
where: short stacking energy: -104.746
Base-Backbone interact. energy: 0.192
local terms energy: -140.821921
where:
bonds (distance) C4'-P energy: -34.035
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -28.298
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -30.652
Dist. restrs. and SS energy: 13.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 47
Temperature: 1.150000
Total energy: -310.604712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.604712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.896253 (E_RNA)
where:
Base-Base interactions energy: -192.324
where: short stacking energy: -85.529
Base-Backbone interact. energy: 1.033
local terms energy: -128.604597
where:
bonds (distance) C4'-P energy: -20.923
bonds (distance) P-C4' energy: -34.370
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -22.897
tors. eta vs tors. theta energy: -22.937
Dist. restrs. and SS energy: 9.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -268.379132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.379132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.170833 (E_RNA)
where:
Base-Base interactions energy: -155.673
where: short stacking energy: -90.994
Base-Backbone interact. energy: -0.947
local terms energy: -126.550382
where:
bonds (distance) C4'-P energy: -31.962
bonds (distance) P-C4' energy: -35.417
flat angles C4'-P-C4' energy: -29.850
flat angles P-C4'-P energy: -9.239
tors. eta vs tors. theta energy: -20.083
Dist. restrs. and SS energy: 14.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -248.662693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.662693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.994637 (E_RNA)
where:
Base-Base interactions energy: -146.303
where: short stacking energy: -57.869
Base-Backbone interact. energy: -0.668
local terms energy: -114.023753
where:
bonds (distance) C4'-P energy: -25.078
bonds (distance) P-C4' energy: -37.728
flat angles C4'-P-C4' energy: -23.953
flat angles P-C4'-P energy: -17.825
tors. eta vs tors. theta energy: -9.439
Dist. restrs. and SS energy: 12.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 47
Temperature: 1.300000
Total energy: -154.910780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.910780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.880384 (E_RNA)
where:
Base-Base interactions energy: -65.120
where: short stacking energy: -48.825
Base-Backbone interact. energy: -0.870
local terms energy: -101.890812
where:
bonds (distance) C4'-P energy: -28.025
bonds (distance) P-C4' energy: -38.235
flat angles C4'-P-C4' energy: -26.542
flat angles P-C4'-P energy: -15.736
tors. eta vs tors. theta energy: 6.648
Dist. restrs. and SS energy: 12.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -160.384607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.384607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.639332 (E_RNA)
where:
Base-Base interactions energy: -73.435
where: short stacking energy: -47.595
Base-Backbone interact. energy: -0.642
local terms energy: -99.562494
where:
bonds (distance) C4'-P energy: -29.666
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -31.026
flat angles P-C4'-P energy: -9.814
tors. eta vs tors. theta energy: -0.348
Dist. restrs. and SS energy: 13.255 (S_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: -518.082512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.082512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.159407 (E_RNA)
where:
Base-Base interactions energy: -356.963
where: short stacking energy: -146.687
Base-Backbone interact. energy: 4.886
local terms energy: -178.082799
where:
bonds (distance) C4'-P energy: -39.241
bonds (distance) P-C4' energy: -33.039
flat angles C4'-P-C4' energy: -39.781
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -42.563
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: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -484.213840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.213840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.101231 (E_RNA)
where:
Base-Base interactions energy: -330.307
where: short stacking energy: -126.424
Base-Backbone interact. energy: 1.650
local terms energy: -168.444600
where:
bonds (distance) C4'-P energy: -24.696
bonds (distance) P-C4' energy: -38.649
flat angles C4'-P-C4' energy: -32.457
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 12.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -461.915347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.915347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.236836 (E_RNA)
where:
Base-Base interactions energy: -307.639
where: short stacking energy: -128.183
Base-Backbone interact. energy: -1.234
local terms energy: -167.363666
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -40.879
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -45.322
Dist. restrs. and SS energy: 14.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -433.492695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.492695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.806407 (E_RNA)
where:
Base-Base interactions energy: -287.633
where: short stacking energy: -126.141
Base-Backbone interact. energy: -0.468
local terms energy: -160.705454
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -35.730
flat angles C4'-P-C4' energy: -38.451
flat angles P-C4'-P energy: -20.746
tors. eta vs tors. theta energy: -38.610
Dist. restrs. and SS energy: 15.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -329.147056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.147056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.944814 (E_RNA)
where:
Base-Base interactions energy: -208.343
where: short stacking energy: -81.979
Base-Backbone interact. energy: -0.570
local terms energy: -128.031894
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -36.322
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: -20.621
Dist. restrs. and SS energy: 7.798 (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: 10
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -352.992522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.992522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.713704 (E_RNA)
where:
Base-Base interactions energy: -236.846
where: short stacking energy: -123.571
Base-Backbone interact. energy: 1.157
local terms energy: -130.025433
where:
bonds (distance) C4'-P energy: -17.008
bonds (distance) P-C4' energy: -26.647
flat angles C4'-P-C4' energy: -25.652
flat angles P-C4'-P energy: -25.128
tors. eta vs tors. theta energy: -35.590
Dist. restrs. and SS energy: 12.721 (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: 5
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -255.712491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.712491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.772983 (E_RNA)
where:
Base-Base interactions energy: -150.607
where: short stacking energy: -69.407
Base-Backbone interact. energy: 1.788
local terms energy: -120.953125
where:
bonds (distance) C4'-P energy: -33.392
bonds (distance) P-C4' energy: -33.796
flat angles C4'-P-C4' energy: -15.830
flat angles P-C4'-P energy: -28.004
tors. eta vs tors. theta energy: -9.932
Dist. restrs. and SS energy: 14.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -231.880368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.880368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.991498 (E_RNA)
where:
Base-Base interactions energy: -137.906
where: short stacking energy: -88.820
Base-Backbone interact. energy: -0.425
local terms energy: -113.660109
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -33.530
flat angles C4'-P-C4' energy: -21.195
flat angles P-C4'-P energy: -8.075
tors. eta vs tors. theta energy: -21.660
Dist. restrs. and SS energy: 20.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -177.739206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.739206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.703302 (E_RNA)
where:
Base-Base interactions energy: -70.861
where: short stacking energy: -50.964
Base-Backbone interact. energy: -0.289
local terms energy: -119.552720
where:
bonds (distance) C4'-P energy: -35.413
bonds (distance) P-C4' energy: -29.324
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: -3.277
Dist. restrs. and SS energy: 12.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 48
Temperature: 1.350000
Total energy: -135.691523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.691523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.403048 (E_RNA)
where:
Base-Base interactions energy: -76.484
where: short stacking energy: -45.945
Base-Backbone interact. energy: -0.480
local terms energy: -79.448033
where:
bonds (distance) C4'-P energy: -15.201
bonds (distance) P-C4' energy: -21.454
flat angles C4'-P-C4' energy: -35.427
flat angles P-C4'-P energy: -12.169
tors. eta vs tors. theta energy: 4.804
Dist. restrs. and SS energy: 20.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -520.030996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.030996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.554908 (E_RNA)
where:
Base-Base interactions energy: -364.620
where: short stacking energy: -148.782
Base-Backbone interact. energy: -0.277
local terms energy: -165.658282
where:
bonds (distance) C4'-P energy: -30.916
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -35.568
flat angles P-C4'-P energy: -25.572
tors. eta vs tors. theta energy: -45.482
Dist. restrs. and SS energy: 10.524 (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: 6
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -483.044067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.044067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.013005 (E_RNA)
where:
Base-Base interactions energy: -338.917
where: short stacking energy: -135.746
Base-Backbone interact. energy: 1.443
local terms energy: -157.538214
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -36.560
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -17.016
tors. eta vs tors. theta energy: -45.024
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: 3, replica: 3
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -489.528022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.528022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.798615 (E_RNA)
where:
Base-Base interactions energy: -339.828
where: short stacking energy: -145.158
Base-Backbone interact. energy: -0.355
local terms energy: -159.965439
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -33.799
flat angles C4'-P-C4' energy: -35.928
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -47.387
Dist. restrs. and SS energy: 10.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -450.721020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.721020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.777293 (E_RNA)
where:
Base-Base interactions energy: -293.339
where: short stacking energy: -125.131
Base-Backbone interact. energy: -0.577
local terms energy: -170.861426
where:
bonds (distance) C4'-P energy: -35.250
bonds (distance) P-C4' energy: -33.113
flat angles C4'-P-C4' energy: -38.296
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -42.439
Dist. restrs. and SS energy: 14.056 (S_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: 49
Temperature: 1.100000
Total energy: -362.328267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.328267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.188084 (E_RNA)
where:
Base-Base interactions energy: -236.512
where: short stacking energy: -100.062
Base-Backbone interact. energy: -0.220
local terms energy: -138.455728
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -30.686
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -17.729
tors. eta vs tors. theta energy: -26.665
Dist. restrs. and SS energy: 12.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -336.733806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.733806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.825199 (E_RNA)
where:
Base-Base interactions energy: -213.512
where: short stacking energy: -102.683
Base-Backbone interact. energy: -0.349
local terms energy: -136.963735
where:
bonds (distance) C4'-P energy: -24.256
bonds (distance) P-C4' energy: -38.167
flat angles C4'-P-C4' energy: -28.598
flat angles P-C4'-P energy: -15.188
tors. eta vs tors. theta energy: -30.755
Dist. restrs. and SS energy: 14.091 (S_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: 49
Temperature: 1.200000
Total energy: -301.350240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.350240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.001287 (E_RNA)
where:
Base-Base interactions energy: -196.084
where: short stacking energy: -104.732
Base-Backbone interact. energy: 1.458
local terms energy: -118.374679
where:
bonds (distance) C4'-P energy: -32.745
bonds (distance) P-C4' energy: -25.646
flat angles C4'-P-C4' energy: -18.522
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -23.153
Dist. restrs. and SS energy: 11.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -197.123512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.123512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.015724 (E_RNA)
where:
Base-Base interactions energy: -107.675
where: short stacking energy: -53.055
Base-Backbone interact. energy: -0.517
local terms energy: -107.823622
where:
bonds (distance) C4'-P energy: -23.233
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -16.239
tors. eta vs tors. theta energy: -5.708
Dist. restrs. and SS energy: 18.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 49
Temperature: 1.300000
Total energy: -174.510422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.510422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.227231 (E_RNA)
where:
Base-Base interactions energy: -111.926
where: short stacking energy: -68.189
Base-Backbone interact. energy: 0.044
local terms energy: -79.344642
where:
bonds (distance) C4'-P energy: -18.989
bonds (distance) P-C4' energy: -22.951
flat angles C4'-P-C4' energy: -19.344
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -0.333
Dist. restrs. and SS energy: 16.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -127.239131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.239131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.862306 (E_RNA)
where:
Base-Base interactions energy: -51.910
where: short stacking energy: -32.300
Base-Backbone interact. energy: -0.948
local terms energy: -90.004076
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -32.451
flat angles C4'-P-C4' energy: -21.289
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: 5.996
Dist. restrs. and SS energy: 15.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -499.557395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.557395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.808018 (E_RNA)
where:
Base-Base interactions energy: -349.715
where: short stacking energy: -141.796
Base-Backbone interact. energy: -0.863
local terms energy: -160.230152
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -32.647
flat angles C4'-P-C4' energy: -32.582
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: -45.739
Dist. restrs. and SS energy: 11.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -501.506499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.506499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.330079 (E_RNA)
where:
Base-Base interactions energy: -344.095
where: short stacking energy: -141.163
Base-Backbone interact. energy: 1.786
local terms energy: -171.020474
where:
bonds (distance) C4'-P energy: -34.003
bonds (distance) P-C4' energy: -39.702
flat angles C4'-P-C4' energy: -34.275
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -39.551
Dist. restrs. and SS energy: 11.824 (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: 1
=====================================
Write number: 50
Temperature: 1.000000
Total energy: -471.214101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.214101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.959434 (E_RNA)
where:
Base-Base interactions energy: -318.944
where: short stacking energy: -129.821
Base-Backbone interact. energy: -0.417
local terms energy: -164.597621
where:
bonds (distance) C4'-P energy: -37.436
bonds (distance) P-C4' energy: -33.893
flat angles C4'-P-C4' energy: -34.627
flat angles P-C4'-P energy: -16.090
tors. eta vs tors. theta energy: -42.551
Dist. restrs. and SS energy: 12.745 (S_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: 50
Temperature: 1.050000
Total energy: -463.432527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.432527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.351555 (E_RNA)
where:
Base-Base interactions energy: -309.863
where: short stacking energy: -127.804
Base-Backbone interact. energy: -0.197
local terms energy: -163.291584
where:
bonds (distance) C4'-P energy: -33.103
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -33.421
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -42.149
Dist. restrs. and SS energy: 9.919 (S_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: 50
Temperature: 1.100000
Total energy: -380.380774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.380774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.654207 (E_RNA)
where:
Base-Base interactions energy: -262.179
where: short stacking energy: -113.507
Base-Backbone interact. energy: -0.228
local terms energy: -135.247161
where:
bonds (distance) C4'-P energy: -31.941
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -18.413
tors. eta vs tors. theta energy: -28.575
Dist. restrs. and SS energy: 17.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -321.310000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.310000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.648854 (E_RNA)
where:
Base-Base interactions energy: -201.075
where: short stacking energy: -93.089
Base-Backbone interact. energy: -2.151
local terms energy: -133.422545
where:
bonds (distance) C4'-P energy: -31.056
bonds (distance) P-C4' energy: -37.498
flat angles C4'-P-C4' energy: -24.912
flat angles P-C4'-P energy: -19.008
tors. eta vs tors. theta energy: -20.949
Dist. restrs. and SS energy: 15.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -294.432915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.432915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.902160 (E_RNA)
where:
Base-Base interactions energy: -180.494
where: short stacking energy: -95.455
Base-Backbone interact. energy: 1.024
local terms energy: -130.432590
where:
bonds (distance) C4'-P energy: -32.646
bonds (distance) P-C4' energy: -37.007
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -12.249
tors. eta vs tors. theta energy: -17.474
Dist. restrs. and SS energy: 15.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -192.631259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.631259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.807991 (E_RNA)
where:
Base-Base interactions energy: -93.813
where: short stacking energy: -42.391
Base-Backbone interact. energy: -1.443
local terms energy: -105.552529
where:
bonds (distance) C4'-P energy: -22.375
bonds (distance) P-C4' energy: -36.085
flat angles C4'-P-C4' energy: -27.719
flat angles P-C4'-P energy: -16.170
tors. eta vs tors. theta energy: -3.204
Dist. restrs. and SS energy: 8.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -216.205525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.205525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.988161 (E_RNA)
where:
Base-Base interactions energy: -120.659
where: short stacking energy: -79.588
Base-Backbone interact. energy: -1.282
local terms energy: -109.047153
where:
bonds (distance) C4'-P energy: -22.837
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -24.293
flat angles P-C4'-P energy: -25.552
tors. eta vs tors. theta energy: -7.750
Dist. restrs. and SS energy: 14.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 50
Temperature: 1.350000
Total energy: -128.348379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.348379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.481839 (E_RNA)
where:
Base-Base interactions energy: -41.486
where: short stacking energy: -22.089
Base-Backbone interact. energy: 3.156
local terms energy: -99.379052
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -35.389
flat angles C4'-P-C4' energy: -24.111
flat angles P-C4'-P energy: -14.761
tors. eta vs tors. theta energy: 6.239
Dist. restrs. and SS energy: 9.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -501.226885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.226885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.703115 (E_RNA)
where:
Base-Base interactions energy: -339.077
where: short stacking energy: -136.633
Base-Backbone interact. energy: -1.627
local terms energy: -172.999196
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -38.562
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -25.702
tors. eta vs tors. theta energy: -43.824
Dist. restrs. and SS energy: 12.476 (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: 1
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -479.925325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.925325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.452205 (E_RNA)
where:
Base-Base interactions energy: -319.001
where: short stacking energy: -149.460
Base-Backbone interact. energy: -0.256
local terms energy: -173.195837
where:
bonds (distance) C4'-P energy: -31.778
bonds (distance) P-C4' energy: -34.432
flat angles C4'-P-C4' energy: -36.701
flat angles P-C4'-P energy: -20.907
tors. eta vs tors. theta energy: -49.378
Dist. restrs. and SS energy: 12.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -508.845006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.845006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.501352 (E_RNA)
where:
Base-Base interactions energy: -362.886
where: short stacking energy: -137.888
Base-Backbone interact. energy: -0.349
local terms energy: -161.266735
where:
bonds (distance) C4'-P energy: -35.133
bonds (distance) P-C4' energy: -28.303
flat angles C4'-P-C4' energy: -32.628
flat angles P-C4'-P energy: -20.262
tors. eta vs tors. theta energy: -44.941
Dist. restrs. and SS energy: 15.656 (S_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: 51
Temperature: 1.050000
Total energy: -435.602941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.602941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.410941 (E_RNA)
where:
Base-Base interactions energy: -299.856
where: short stacking energy: -120.315
Base-Backbone interact. energy: 0.488
local terms energy: -146.043354
where:
bonds (distance) C4'-P energy: -33.659
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -32.543
flat angles P-C4'-P energy: -12.515
tors. eta vs tors. theta energy: -37.590
Dist. restrs. and SS energy: 9.808 (S_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: 51
Temperature: 1.100000
Total energy: -379.488440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.488440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.167336 (E_RNA)
where:
Base-Base interactions energy: -257.138
where: short stacking energy: -113.228
Base-Backbone interact. energy: 1.243
local terms energy: -141.272811
where:
bonds (distance) C4'-P energy: -25.182
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -29.576
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -33.811
Dist. restrs. and SS energy: 17.679 (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: 10
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -320.971455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.971455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.363748 (E_RNA)
where:
Base-Base interactions energy: -212.115
where: short stacking energy: -91.895
Base-Backbone interact. energy: 0.166
local terms energy: -121.414829
where:
bonds (distance) C4'-P energy: -19.936
bonds (distance) P-C4' energy: -33.736
flat angles C4'-P-C4' energy: -25.068
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -25.774
Dist. restrs. and SS energy: 12.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -290.274909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.274909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.688854 (E_RNA)
where:
Base-Base interactions energy: -163.869
where: short stacking energy: -89.226
Base-Backbone interact. energy: -1.133
local terms energy: -141.686969
where:
bonds (distance) C4'-P energy: -38.554
bonds (distance) P-C4' energy: -28.804
flat angles C4'-P-C4' energy: -34.490
flat angles P-C4'-P energy: -20.404
tors. eta vs tors. theta energy: -19.435
Dist. restrs. and SS energy: 16.414 (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: 9
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -210.579241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.579241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.894199 (E_RNA)
where:
Base-Base interactions energy: -110.548
where: short stacking energy: -71.747
Base-Backbone interact. energy: -0.362
local terms energy: -118.976177
where:
bonds (distance) C4'-P energy: -31.871
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -25.149
flat angles P-C4'-P energy: -20.147
tors. eta vs tors. theta energy: -10.269
Dist. restrs. and SS energy: 18.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 51
Temperature: 1.300000
Total energy: -223.169272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.169272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.458956 (E_RNA)
where:
Base-Base interactions energy: -123.586
where: short stacking energy: -64.864
Base-Backbone interact. energy: -1.954
local terms energy: -104.918804
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -17.650
flat angles P-C4'-P energy: -12.912
tors. eta vs tors. theta energy: -12.242
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: 10, replica: 4
=====================================
Write number: 51
Temperature: 1.350000
Total energy: -148.879422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.879422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.408562 (E_RNA)
where:
Base-Base interactions energy: -70.198
where: short stacking energy: -52.287
Base-Backbone interact. energy: -1.206
local terms energy: -91.004455
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -24.175
flat angles C4'-P-C4' energy: -27.101
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -5.272
Dist. restrs. and SS energy: 13.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 52
Temperature: 0.900000
Total energy: -492.289729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.289729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.559343 (E_RNA)
where:
Base-Base interactions energy: -343.808
where: short stacking energy: -153.981
Base-Backbone interact. energy: -1.048
local terms energy: -158.703237
where:
bonds (distance) C4'-P energy: -24.625
bonds (distance) P-C4' energy: -34.405
flat angles C4'-P-C4' energy: -29.741
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -49.841
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: 2, replica: 1
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -493.960486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.960486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.744899 (E_RNA)
where:
Base-Base interactions energy: -337.794
where: short stacking energy: -141.227
Base-Backbone interact. energy: -1.031
local terms energy: -167.919372
where:
bonds (distance) C4'-P energy: -35.589
bonds (distance) P-C4' energy: -33.506
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -22.510
tors. eta vs tors. theta energy: -41.962
Dist. restrs. and SS energy: 12.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -501.147195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.147195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.712183 (E_RNA)
where:
Base-Base interactions energy: -344.163
where: short stacking energy: -124.115
Base-Backbone interact. energy: -0.977
local terms energy: -169.572303
where:
bonds (distance) C4'-P energy: -32.733
bonds (distance) P-C4' energy: -38.020
flat angles C4'-P-C4' energy: -30.445
flat angles P-C4'-P energy: -25.742
tors. eta vs tors. theta energy: -42.633
Dist. restrs. and SS energy: 13.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -462.933961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.933961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.765431 (E_RNA)
where:
Base-Base interactions energy: -307.719
where: short stacking energy: -108.579
Base-Backbone interact. energy: -0.874
local terms energy: -167.172680
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -37.281
flat angles P-C4'-P energy: -23.296
tors. eta vs tors. theta energy: -40.998
Dist. restrs. and SS energy: 12.831 (S_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: 52
Temperature: 1.100000
Total energy: -376.016944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.016944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.331250 (E_RNA)
where:
Base-Base interactions energy: -244.550
where: short stacking energy: -109.386
Base-Backbone interact. energy: 1.581
local terms energy: -143.363031
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -34.421
flat angles C4'-P-C4' energy: -29.448
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -33.103
Dist. restrs. and SS energy: 10.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -331.061941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.061941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.744007 (E_RNA)
where:
Base-Base interactions energy: -213.235
where: short stacking energy: -101.314
Base-Backbone interact. energy: -2.259
local terms energy: -135.249740
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -28.580
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -28.301
Dist. restrs. and SS energy: 19.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -246.472878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.472878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.653520 (E_RNA)
where:
Base-Base interactions energy: -158.436
where: short stacking energy: -71.864
Base-Backbone interact. energy: -0.786
local terms energy: -102.813787
where:
bonds (distance) C4'-P energy: -26.957
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -13.390
tors. eta vs tors. theta energy: -5.737
Dist. restrs. and SS energy: 15.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -191.212950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.212950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.049731 (E_RNA)
where:
Base-Base interactions energy: -100.973
where: short stacking energy: -65.667
Base-Backbone interact. energy: -1.421
local terms energy: -103.655671
where:
bonds (distance) C4'-P energy: -23.971
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -24.794
flat angles P-C4'-P energy: -17.254
tors. eta vs tors. theta energy: -12.806
Dist. restrs. and SS energy: 14.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -186.725804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.725804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.131286 (E_RNA)
where:
Base-Base interactions energy: -97.013
where: short stacking energy: -46.960
Base-Backbone interact. energy: -0.324
local terms energy: -98.795203
where:
bonds (distance) C4'-P energy: -28.948
bonds (distance) P-C4' energy: -27.510
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -9.311
tors. eta vs tors. theta energy: -5.704
Dist. restrs. and SS energy: 9.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 52
Temperature: 1.350000
Total energy: -142.180979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.180979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.458278 (E_RNA)
where:
Base-Base interactions energy: -74.023
where: short stacking energy: -49.504
Base-Backbone interact. energy: -0.773
local terms energy: -86.662092
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -28.424
flat angles P-C4'-P energy: -10.826
tors. eta vs tors. theta energy: 5.092
Dist. restrs. and SS energy: 19.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -490.960576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.960576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.540752 (E_RNA)
where:
Base-Base interactions energy: -346.499
where: short stacking energy: -137.165
Base-Backbone interact. energy: -1.085
local terms energy: -153.956086
where:
bonds (distance) C4'-P energy: -34.657
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -11.220
tors. eta vs tors. theta energy: -40.992
Dist. restrs. and SS energy: 10.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -486.300194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.300194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.992894 (E_RNA)
where:
Base-Base interactions energy: -335.530
where: short stacking energy: -140.461
Base-Backbone interact. energy: 1.615
local terms energy: -165.077778
where:
bonds (distance) C4'-P energy: -34.466
bonds (distance) P-C4' energy: -33.693
flat angles C4'-P-C4' energy: -35.952
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -41.371
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: 3, replica: 2
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -493.144354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.144354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.906309 (E_RNA)
where:
Base-Base interactions energy: -349.323
where: short stacking energy: -128.634
Base-Backbone interact. energy: -1.137
local terms energy: -156.445803
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -29.723
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -40.968
Dist. restrs. and SS energy: 13.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -445.443641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.443641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.554463 (E_RNA)
where:
Base-Base interactions energy: -320.292
where: short stacking energy: -114.865
Base-Backbone interact. energy: 1.357
local terms energy: -138.619609
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -21.367
flat angles C4'-P-C4' energy: -32.778
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: -37.684
Dist. restrs. and SS energy: 12.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -399.582358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.582358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.327265 (E_RNA)
where:
Base-Base interactions energy: -257.703
where: short stacking energy: -119.091
Base-Backbone interact. energy: -0.512
local terms energy: -151.112706
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -37.176
Dist. restrs. and SS energy: 9.745 (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: 5
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -276.445173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.445173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.790575 (E_RNA)
where:
Base-Base interactions energy: -153.853
where: short stacking energy: -82.529
Base-Backbone interact. energy: -0.238
local terms energy: -134.699043
where:
bonds (distance) C4'-P energy: -28.143
bonds (distance) P-C4' energy: -37.000
flat angles C4'-P-C4' energy: -32.992
flat angles P-C4'-P energy: -16.476
tors. eta vs tors. theta energy: -20.088
Dist. restrs. and SS energy: 12.345 (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: 10
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -288.978491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.978491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.958364 (E_RNA)
where:
Base-Base interactions energy: -204.638
where: short stacking energy: -89.721
Base-Backbone interact. energy: -0.637
local terms energy: -109.683302
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -20.810
flat angles C4'-P-C4' energy: -30.800
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 25.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -173.388917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.388917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.529088 (E_RNA)
where:
Base-Base interactions energy: -82.892
where: short stacking energy: -54.105
Base-Backbone interact. energy: -1.002
local terms energy: -104.635098
where:
bonds (distance) C4'-P energy: -26.498
bonds (distance) P-C4' energy: -30.374
flat angles C4'-P-C4' energy: -22.804
flat angles P-C4'-P energy: -12.962
tors. eta vs tors. theta energy: -11.997
Dist. restrs. and SS energy: 15.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 53
Temperature: 1.300000
Total energy: -201.854893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.854893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.859410 (E_RNA)
where:
Base-Base interactions energy: -108.738
where: short stacking energy: -54.717
Base-Backbone interact. energy: -0.668
local terms energy: -105.139145
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -30.383
flat angles C4'-P-C4' energy: -23.874
flat angles P-C4'-P energy: -13.442
tors. eta vs tors. theta energy: -8.203
Dist. restrs. and SS energy: 12.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.686 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 53
Temperature: 1.350000
Total energy: -140.240567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.240567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.861100 (E_RNA)
where:
Base-Base interactions energy: -49.816
where: short stacking energy: -28.982
Base-Backbone interact. energy: 0.680
local terms energy: -100.725543
where:
bonds (distance) C4'-P energy: -28.106
bonds (distance) P-C4' energy: -27.700
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: 4.333
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: 6
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -478.809268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.809268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.533707 (E_RNA)
where:
Base-Base interactions energy: -326.497
where: short stacking energy: -136.659
Base-Backbone interact. energy: -1.422
local terms energy: -162.615254
where:
bonds (distance) C4'-P energy: -32.895
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -39.691
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -44.485
Dist. restrs. and SS energy: 11.724 (S_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: 54
Temperature: 0.950000
Total energy: -459.591593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.134634 (E_RNA)
where:
Base-Base interactions energy: -309.886
where: short stacking energy: -142.815
Base-Backbone interact. energy: -0.117
local terms energy: -163.131722
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -36.874
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -39.715
Dist. restrs. and SS energy: 13.543 (S_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: 54
Temperature: 1.000000
Total energy: -489.598748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.598748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.096386 (E_RNA)
where:
Base-Base interactions energy: -343.033
where: short stacking energy: -136.842
Base-Backbone interact. energy: -2.890
local terms energy: -157.173715
where:
bonds (distance) C4'-P energy: -31.438
bonds (distance) P-C4' energy: -25.056
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -20.708
tors. eta vs tors. theta energy: -46.101
Dist. restrs. and SS energy: 13.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -463.384888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.384888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.259902 (E_RNA)
where:
Base-Base interactions energy: -328.271
where: short stacking energy: -130.475
Base-Backbone interact. energy: -1.938
local terms energy: -150.827385
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -30.667
flat angles C4'-P-C4' energy: -26.178
flat angles P-C4'-P energy: -22.663
tors. eta vs tors. theta energy: -42.333
Dist. restrs. and SS energy: 16.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -393.166500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.166500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.341722 (E_RNA)
where:
Base-Base interactions energy: -263.276
where: short stacking energy: -103.935
Base-Backbone interact. energy: -0.539
local terms energy: -139.526708
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -36.175
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -12.528
tors. eta vs tors. theta energy: -30.650
Dist. restrs. and SS energy: 10.175 (S_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: 54
Temperature: 1.150000
Total energy: -315.970526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.970526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.525806 (E_RNA)
where:
Base-Base interactions energy: -193.655
where: short stacking energy: -89.035
Base-Backbone interact. energy: 0.494
local terms energy: -129.365001
where:
bonds (distance) C4'-P energy: -32.675
bonds (distance) P-C4' energy: -31.686
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -13.200
tors. eta vs tors. theta energy: -23.052
Dist. restrs. and SS energy: 6.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -315.807037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.807037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.694514 (E_RNA)
where:
Base-Base interactions energy: -202.449
where: short stacking energy: -93.712
Base-Backbone interact. energy: -1.078
local terms energy: -124.167400
where:
bonds (distance) C4'-P energy: -19.620
bonds (distance) P-C4' energy: -34.679
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -21.972
tors. eta vs tors. theta energy: -18.433
Dist. restrs. and SS energy: 11.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -180.778142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.778142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.851041 (E_RNA)
where:
Base-Base interactions energy: -102.024
where: short stacking energy: -59.729
Base-Backbone interact. energy: -0.294
local terms energy: -94.533572
where:
bonds (distance) C4'-P energy: -20.908
bonds (distance) P-C4' energy: -31.906
flat angles C4'-P-C4' energy: -21.429
flat angles P-C4'-P energy: -20.986
tors. eta vs tors. theta energy: 0.695
Dist. restrs. and SS energy: 16.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -223.008949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.008949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.914698 (E_RNA)
where:
Base-Base interactions energy: -113.243
where: short stacking energy: -66.142
Base-Backbone interact. energy: -0.117
local terms energy: -118.301890
where:
bonds (distance) C4'-P energy: -34.319
bonds (distance) P-C4' energy: -30.296
flat angles C4'-P-C4' energy: -24.224
flat angles P-C4'-P energy: -13.528
tors. eta vs tors. theta energy: -15.936
Dist. restrs. and SS energy: 7.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -137.093706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.093706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.750864 (E_RNA)
where:
Base-Base interactions energy: -60.428
where: short stacking energy: -49.087
Base-Backbone interact. energy: 3.146
local terms energy: -94.468698
where:
bonds (distance) C4'-P energy: -22.441
bonds (distance) P-C4' energy: -28.207
flat angles C4'-P-C4' energy: -19.714
flat angles P-C4'-P energy: -24.901
tors. eta vs tors. theta energy: 0.794
Dist. restrs. and SS energy: 14.657 (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: 6
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -491.572744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.572744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.267376 (E_RNA)
where:
Base-Base interactions energy: -334.780
where: short stacking energy: -130.958
Base-Backbone interact. energy: 0.378
local terms energy: -170.865218
where:
bonds (distance) C4'-P energy: -35.844
bonds (distance) P-C4' energy: -37.726
flat angles C4'-P-C4' energy: -31.669
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -43.100
Dist. restrs. and SS energy: 13.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -496.720310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.720310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.171171 (E_RNA)
where:
Base-Base interactions energy: -347.566
where: short stacking energy: -131.820
Base-Backbone interact. energy: -1.593
local terms energy: -162.012476
where:
bonds (distance) C4'-P energy: -31.083
bonds (distance) P-C4' energy: -36.875
flat angles C4'-P-C4' energy: -37.346
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -35.654
Dist. restrs. and SS energy: 14.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -436.765498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.765498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.392084 (E_RNA)
where:
Base-Base interactions energy: -291.768
where: short stacking energy: -127.585
Base-Backbone interact. energy: -0.048
local terms energy: -161.576124
where:
bonds (distance) C4'-P energy: -27.957
bonds (distance) P-C4' energy: -35.230
flat angles C4'-P-C4' energy: -38.935
flat angles P-C4'-P energy: -19.144
tors. eta vs tors. theta energy: -40.310
Dist. restrs. and SS energy: 16.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -447.098169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.098169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.729584 (E_RNA)
where:
Base-Base interactions energy: -302.135
where: short stacking energy: -128.882
Base-Backbone interact. energy: -0.960
local terms energy: -155.634791
where:
bonds (distance) C4'-P energy: -32.416
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -34.709
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -40.156
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: 5, replica: 7
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -416.775969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.775969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.363464 (E_RNA)
where:
Base-Base interactions energy: -275.329
where: short stacking energy: -120.718
Base-Backbone interact. energy: -0.510
local terms energy: -148.523779
where:
bonds (distance) C4'-P energy: -33.788
bonds (distance) P-C4' energy: -35.361
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -32.889
Dist. restrs. and SS energy: 7.587 (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: 10
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -325.369961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.369961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.516905 (E_RNA)
where:
Base-Base interactions energy: -209.079
where: short stacking energy: -95.156
Base-Backbone interact. energy: -0.114
local terms energy: -129.323918
where:
bonds (distance) C4'-P energy: -30.597
bonds (distance) P-C4' energy: -28.878
flat angles C4'-P-C4' energy: -30.157
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -19.924
Dist. restrs. and SS energy: 13.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -254.064319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.064319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.274655 (E_RNA)
where:
Base-Base interactions energy: -151.723
where: short stacking energy: -77.833
Base-Backbone interact. energy: -0.921
local terms energy: -110.630747
where:
bonds (distance) C4'-P energy: -22.983
bonds (distance) P-C4' energy: -35.226
flat angles C4'-P-C4' energy: -19.920
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -19.904
Dist. restrs. and SS energy: 9.210 (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: 9
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -236.630646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.630646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.700778 (E_RNA)
where:
Base-Base interactions energy: -145.400
where: short stacking energy: -71.147
Base-Backbone interact. energy: -0.647
local terms energy: -103.653776
where:
bonds (distance) C4'-P energy: -17.167
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -25.015
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -7.491
Dist. restrs. and SS energy: 13.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -153.970231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.970231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.566518 (E_RNA)
where:
Base-Base interactions energy: -66.921
where: short stacking energy: -44.518
Base-Backbone interact. energy: 1.459
local terms energy: -102.104483
where:
bonds (distance) C4'-P energy: -23.894
bonds (distance) P-C4' energy: -35.752
flat angles C4'-P-C4' energy: -31.971
flat angles P-C4'-P energy: -17.654
tors. eta vs tors. theta energy: 7.167
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: 10, replica: 4
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -120.169388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.169388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.403749 (E_RNA)
where:
Base-Base interactions energy: -55.712
where: short stacking energy: -43.307
Base-Backbone interact. energy: 0.710
local terms energy: -78.401956
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -29.206
flat angles C4'-P-C4' energy: -22.824
flat angles P-C4'-P energy: -9.965
tors. eta vs tors. theta energy: 10.366
Dist. restrs. and SS energy: 13.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -500.062523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.062523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.280483 (E_RNA)
where:
Base-Base interactions energy: -358.326
where: short stacking energy: -134.471
Base-Backbone interact. energy: -1.948
local terms energy: -154.006808
where:
bonds (distance) C4'-P energy: -26.655
bonds (distance) P-C4' energy: -37.299
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -33.216
Dist. restrs. and SS energy: 14.218 (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: 6
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -470.902492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.902492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.313084 (E_RNA)
where:
Base-Base interactions energy: -319.141
where: short stacking energy: -131.987
Base-Backbone interact. energy: -1.658
local terms energy: -160.514370
where:
bonds (distance) C4'-P energy: -27.949
bonds (distance) P-C4' energy: -34.155
flat angles C4'-P-C4' energy: -33.367
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -43.139
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: 3, replica: 3
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -466.312100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.312100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.894036 (E_RNA)
where:
Base-Base interactions energy: -316.037
where: short stacking energy: -135.007
Base-Backbone interact. energy: 1.496
local terms energy: -165.352755
where:
bonds (distance) C4'-P energy: -33.638
bonds (distance) P-C4' energy: -32.663
flat angles C4'-P-C4' energy: -33.039
flat angles P-C4'-P energy: -25.328
tors. eta vs tors. theta energy: -40.684
Dist. restrs. and SS energy: 13.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -438.980961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.980961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.684552 (E_RNA)
where:
Base-Base interactions energy: -303.517
where: short stacking energy: -130.198
Base-Backbone interact. energy: -0.600
local terms energy: -146.567736
where:
bonds (distance) C4'-P energy: -28.152
bonds (distance) P-C4' energy: -26.541
flat angles C4'-P-C4' energy: -26.807
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -39.434
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: 5, replica: 7
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -388.541587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.541587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.107715 (E_RNA)
where:
Base-Base interactions energy: -263.858
where: short stacking energy: -117.191
Base-Backbone interact. energy: -0.590
local terms energy: -132.659711
where:
bonds (distance) C4'-P energy: -30.257
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -27.631
flat angles P-C4'-P energy: -10.876
tors. eta vs tors. theta energy: -32.301
Dist. restrs. and SS energy: 8.566 (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: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -325.588122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.588122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.284093 (E_RNA)
where:
Base-Base interactions energy: -204.045
where: short stacking energy: -108.154
Base-Backbone interact. energy: 1.320
local terms energy: -144.559181
where:
bonds (distance) C4'-P energy: -28.092
bonds (distance) P-C4' energy: -33.221
flat angles C4'-P-C4' energy: -27.304
flat angles P-C4'-P energy: -22.824
tors. eta vs tors. theta energy: -33.119
Dist. restrs. and SS energy: 21.696 (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: 9
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -253.100387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.100387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.765235 (E_RNA)
where:
Base-Base interactions energy: -148.915
where: short stacking energy: -58.929
Base-Backbone interact. energy: -0.708
local terms energy: -114.142470
where:
bonds (distance) C4'-P energy: -23.346
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -7.000
Dist. restrs. and SS energy: 10.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -255.986255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.986255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.861939 (E_RNA)
where:
Base-Base interactions energy: -149.161
where: short stacking energy: -78.011
Base-Backbone interact. energy: 1.275
local terms energy: -120.976114
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -29.565
flat angles C4'-P-C4' energy: -29.489
flat angles P-C4'-P energy: -15.296
tors. eta vs tors. theta energy: -13.959
Dist. restrs. and SS energy: 12.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -140.456868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.456868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.295999 (E_RNA)
where:
Base-Base interactions energy: -56.282
where: short stacking energy: -32.246
Base-Backbone interact. energy: -2.353
local terms energy: -102.660684
where:
bonds (distance) C4'-P energy: -22.213
bonds (distance) P-C4' energy: -29.613
flat angles C4'-P-C4' energy: -32.009
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: 4.000
Dist. restrs. and SS energy: 20.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 56
Temperature: 1.350000
Total energy: -155.149304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.149304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.791321 (E_RNA)
where:
Base-Base interactions energy: -80.603
where: short stacking energy: -38.730
Base-Backbone interact. energy: -0.537
local terms energy: -87.651965
where:
bonds (distance) C4'-P energy: -24.374
bonds (distance) P-C4' energy: -28.493
flat angles C4'-P-C4' energy: -17.577
flat angles P-C4'-P energy: -16.574
tors. eta vs tors. theta energy: -0.633
Dist. restrs. and SS energy: 13.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -517.131485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.131485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.598147 (E_RNA)
where:
Base-Base interactions energy: -359.075
where: short stacking energy: -140.136
Base-Backbone interact. energy: -1.539
local terms energy: -169.983867
where:
bonds (distance) C4'-P energy: -35.401
bonds (distance) P-C4' energy: -34.076
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -19.505
tors. eta vs tors. theta energy: -46.590
Dist. restrs. and SS energy: 13.467 (S_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: 57
Temperature: 0.950000
Total energy: -456.440286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.440286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.465480 (E_RNA)
where:
Base-Base interactions energy: -305.462
where: short stacking energy: -121.404
Base-Backbone interact. energy: -1.040
local terms energy: -159.963090
where:
bonds (distance) C4'-P energy: -34.119
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -37.090
flat angles P-C4'-P energy: -22.120
tors. eta vs tors. theta energy: -36.582
Dist. restrs. and SS energy: 10.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -431.477654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.477654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.855022 (E_RNA)
where:
Base-Base interactions energy: -298.345
where: short stacking energy: -120.314
Base-Backbone interact. energy: 0.321
local terms energy: -146.830780
where:
bonds (distance) C4'-P energy: -29.875
bonds (distance) P-C4' energy: -36.721
flat angles C4'-P-C4' energy: -30.166
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -37.256
Dist. restrs. and SS energy: 13.377 (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: 1
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -439.472392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.472392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.285784 (E_RNA)
where:
Base-Base interactions energy: -298.631
where: short stacking energy: -130.072
Base-Backbone interact. energy: -0.288
local terms energy: -158.366168
where:
bonds (distance) C4'-P energy: -31.511
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -33.467
flat angles P-C4'-P energy: -23.324
tors. eta vs tors. theta energy: -41.201
Dist. restrs. and SS energy: 17.813 (S_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: 57
Temperature: 1.100000
Total energy: -383.506768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.506768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.500406 (E_RNA)
where:
Base-Base interactions energy: -251.953
where: short stacking energy: -109.864
Base-Backbone interact. energy: 0.667
local terms energy: -142.214376
where:
bonds (distance) C4'-P energy: -24.929
bonds (distance) P-C4' energy: -36.688
flat angles C4'-P-C4' energy: -34.789
flat angles P-C4'-P energy: -23.990
tors. eta vs tors. theta energy: -21.818
Dist. restrs. and SS energy: 9.994 (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: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -342.909308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.909308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.574268 (E_RNA)
where:
Base-Base interactions energy: -230.015
where: short stacking energy: -93.665
Base-Backbone interact. energy: -1.316
local terms energy: -133.129183
where:
bonds (distance) C4'-P energy: -26.397
bonds (distance) P-C4' energy: -39.188
flat angles C4'-P-C4' energy: -24.539
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -21.100
Dist. restrs. and SS energy: 20.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 57
Temperature: 1.200000
Total energy: -280.122004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.122004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.997340 (E_RNA)
where:
Base-Base interactions energy: -177.472
where: short stacking energy: -73.138
Base-Backbone interact. energy: -0.715
local terms energy: -115.810491
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -32.308
flat angles C4'-P-C4' energy: -25.912
flat angles P-C4'-P energy: -19.883
tors. eta vs tors. theta energy: -12.047
Dist. restrs. and SS energy: 13.875 (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: 8
=====================================
Write number: 57
Temperature: 1.250000
Total energy: -201.181593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.181593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.230947 (E_RNA)
where:
Base-Base interactions energy: -112.283
where: short stacking energy: -64.807
Base-Backbone interact. energy: 0.288
local terms energy: -99.582767
where:
bonds (distance) C4'-P energy: -19.493
bonds (distance) P-C4' energy: -27.042
flat angles C4'-P-C4' energy: -29.768
flat angles P-C4'-P energy: -16.872
tors. eta vs tors. theta energy: -6.408
Dist. restrs. and SS energy: 10.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 57
Temperature: 1.300000
Total energy: -230.124593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.124593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.089289 (E_RNA)
where:
Base-Base interactions energy: -131.540
where: short stacking energy: -60.182
Base-Backbone interact. energy: -1.473
local terms energy: -111.076354
where:
bonds (distance) C4'-P energy: -29.813
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -26.233
flat angles P-C4'-P energy: -6.131
tors. eta vs tors. theta energy: -17.167
Dist. restrs. and SS energy: 13.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 57
Temperature: 1.350000
Total energy: -141.307140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.307140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.048306 (E_RNA)
where:
Base-Base interactions energy: -70.201
where: short stacking energy: -33.110
Base-Backbone interact. energy: 1.240
local terms energy: -85.087430
where:
bonds (distance) C4'-P energy: -24.706
bonds (distance) P-C4' energy: -27.285
flat angles C4'-P-C4' energy: -29.293
flat angles P-C4'-P energy: -9.305
tors. eta vs tors. theta energy: 5.501
Dist. restrs. and SS energy: 12.741 (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: 2
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -511.454121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.454121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.944706 (E_RNA)
where:
Base-Base interactions energy: -365.521
where: short stacking energy: -142.772
Base-Backbone interact. energy: -0.111
local terms energy: -158.312769
where:
bonds (distance) C4'-P energy: -32.959
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -37.624
flat angles P-C4'-P energy: -16.448
tors. eta vs tors. theta energy: -38.471
Dist. restrs. and SS energy: 12.491 (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: 6
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -462.336637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.336637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.161229 (E_RNA)
where:
Base-Base interactions energy: -309.698
where: short stacking energy: -132.943
Base-Backbone interact. energy: -1.176
local terms energy: -160.287691
where:
bonds (distance) C4'-P energy: -31.002
bonds (distance) P-C4' energy: -29.783
flat angles C4'-P-C4' energy: -38.206
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -36.812
Dist. restrs. and SS energy: 8.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 58
Temperature: 1.000000
Total energy: -446.923472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.923472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.241728 (E_RNA)
where:
Base-Base interactions energy: -297.709
where: short stacking energy: -120.514
Base-Backbone interact. energy: -0.318
local terms energy: -161.214925
where:
bonds (distance) C4'-P energy: -36.430
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -30.307
flat angles P-C4'-P energy: -23.593
tors. eta vs tors. theta energy: -39.336
Dist. restrs. and SS energy: 12.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -413.264071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.264071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.051555 (E_RNA)
where:
Base-Base interactions energy: -277.719
where: short stacking energy: -124.407
Base-Backbone interact. energy: 4.069
local terms energy: -153.957212
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -37.883
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -16.827
tors. eta vs tors. theta energy: -37.255
Dist. restrs. and SS energy: 13.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -385.581405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.581405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.066150 (E_RNA)
where:
Base-Base interactions energy: -256.335
where: short stacking energy: -112.233
Base-Backbone interact. energy: 1.448
local terms energy: -138.179958
where:
bonds (distance) C4'-P energy: -29.673
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -29.194
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: 6, replica: 10
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -330.953163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.953163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.917557 (E_RNA)
where:
Base-Base interactions energy: -224.163
where: short stacking energy: -103.494
Base-Backbone interact. energy: -0.690
local terms energy: -123.065085
where:
bonds (distance) C4'-P energy: -19.064
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -26.387
flat angles P-C4'-P energy: -14.300
tors. eta vs tors. theta energy: -31.813
Dist. restrs. and SS energy: 16.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -288.251017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.251017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.002729 (E_RNA)
where:
Base-Base interactions energy: -168.946
where: short stacking energy: -74.312
Base-Backbone interact. energy: -0.742
local terms energy: -133.314542
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -35.915
flat angles C4'-P-C4' energy: -27.813
flat angles P-C4'-P energy: -28.883
tors. eta vs tors. theta energy: -11.822
Dist. restrs. and SS energy: 14.752 (S_DIST_RNA)
chem. 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: 1.250000
Total energy: -232.840565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.840565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.705677 (E_RNA)
where:
Base-Base interactions energy: -119.342
where: short stacking energy: -64.515
Base-Backbone interact. energy: -1.113
local terms energy: -123.250889
where:
bonds (distance) C4'-P energy: -29.502
bonds (distance) P-C4' energy: -35.973
flat angles C4'-P-C4' energy: -27.990
flat angles P-C4'-P energy: -14.068
tors. eta vs tors. theta energy: -15.717
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: 9, replica: 5
=====================================
Write number: 58
Temperature: 1.300000
Total energy: -217.554720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.554720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.550113 (E_RNA)
where:
Base-Base interactions energy: -118.477
where: short stacking energy: -62.676
Base-Backbone interact. energy: -1.075
local terms energy: -105.998321
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -31.249
flat angles C4'-P-C4' energy: -25.841
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -6.997
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: 10, replica: 4
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -135.364133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.364133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.387605 (E_RNA)
where:
Base-Base interactions energy: -44.135
where: short stacking energy: -18.098
Base-Backbone interact. energy: -0.650
local terms energy: -102.602447
where:
bonds (distance) C4'-P energy: -32.064
bonds (distance) P-C4' energy: -35.304
flat angles C4'-P-C4' energy: -18.410
flat angles P-C4'-P energy: -22.722
tors. eta vs tors. theta energy: 5.898
Dist. restrs. and SS energy: 12.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -511.658594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.658594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.612224 (E_RNA)
where:
Base-Base interactions energy: -368.547
where: short stacking energy: -145.049
Base-Backbone interact. energy: -0.299
local terms energy: -154.765699
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -29.012
flat angles C4'-P-C4' energy: -34.451
flat angles P-C4'-P energy: -19.817
tors. eta vs tors. theta energy: -41.859
Dist. restrs. and SS energy: 11.954 (S_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: 59
Temperature: 0.950000
Total energy: -470.910246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.910246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.265091 (E_RNA)
where:
Base-Base interactions energy: -328.521
where: short stacking energy: -148.461
Base-Backbone interact. energy: -1.160
local terms energy: -157.584080
where:
bonds (distance) C4'-P energy: -29.201
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -30.618
flat angles P-C4'-P energy: -23.458
tors. eta vs tors. theta energy: -44.329
Dist. restrs. and SS energy: 16.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -440.537072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.537072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.884892 (E_RNA)
where:
Base-Base interactions energy: -298.549
where: short stacking energy: -121.803
Base-Backbone interact. energy: -1.238
local terms energy: -156.097790
where:
bonds (distance) C4'-P energy: -30.233
bonds (distance) P-C4' energy: -26.781
flat angles C4'-P-C4' energy: -34.694
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -40.343
Dist. restrs. and SS energy: 15.348 (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: 3
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -446.389776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.389776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.996622 (E_RNA)
where:
Base-Base interactions energy: -314.904
where: short stacking energy: -109.632
Base-Backbone interact. energy: -0.401
local terms energy: -142.691542
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -24.189
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -33.208
Dist. restrs. and SS energy: 11.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -380.318489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.318489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.187477 (E_RNA)
where:
Base-Base interactions energy: -242.189
where: short stacking energy: -108.945
Base-Backbone interact. energy: -1.215
local terms energy: -143.784068
where:
bonds (distance) C4'-P energy: -38.174
bonds (distance) P-C4' energy: -34.612
flat angles C4'-P-C4' energy: -24.806
flat angles P-C4'-P energy: -9.750
tors. eta vs tors. theta energy: -36.442
Dist. restrs. and SS energy: 6.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -350.669834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.669834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.020319 (E_RNA)
where:
Base-Base interactions energy: -223.613
where: short stacking energy: -102.088
Base-Backbone interact. energy: -0.699
local terms energy: -145.707984
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -34.983
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -26.259
tors. eta vs tors. theta energy: -25.519
Dist. restrs. and SS energy: 19.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 59
Temperature: 1.200000
Total energy: -231.001648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.001648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.975937 (E_RNA)
where:
Base-Base interactions energy: -132.458
where: short stacking energy: -59.796
Base-Backbone interact. energy: -1.547
local terms energy: -113.970769
where:
bonds (distance) C4'-P energy: -26.630
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -27.325
flat angles P-C4'-P energy: -14.272
tors. eta vs tors. theta energy: -13.787
Dist. restrs. and SS energy: 16.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -242.905935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.905935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.433235 (E_RNA)
where:
Base-Base interactions energy: -123.837
where: short stacking energy: -75.727
Base-Backbone interact. energy: -0.846
local terms energy: -126.750863
where:
bonds (distance) C4'-P energy: -34.356
bonds (distance) P-C4' energy: -31.142
flat angles C4'-P-C4' energy: -24.312
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -20.558
Dist. restrs. and SS energy: 8.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -177.617668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.617668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.061803 (E_RNA)
where:
Base-Base interactions energy: -92.542
where: short stacking energy: -41.760
Base-Backbone interact. energy: -0.379
local terms energy: -95.140406
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -25.092
flat angles P-C4'-P energy: -11.383
tors. eta vs tors. theta energy: 2.081
Dist. restrs. and SS energy: 10.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 59
Temperature: 1.350000
Total energy: -144.256077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.256077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.852055 (E_RNA)
where:
Base-Base interactions energy: -62.740
where: short stacking energy: -41.101
Base-Backbone interact. energy: 0.018
local terms energy: -94.129644
where:
bonds (distance) C4'-P energy: -25.341
bonds (distance) P-C4' energy: -31.738
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -12.168
tors. eta vs tors. theta energy: 1.563
Dist. restrs. and SS energy: 12.596 (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: 2
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -509.390935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.390935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.839340 (E_RNA)
where:
Base-Base interactions energy: -365.753
where: short stacking energy: -134.698
Base-Backbone interact. energy: -1.633
local terms energy: -155.452780
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -33.424
flat angles C4'-P-C4' energy: -35.512
flat angles P-C4'-P energy: -17.271
tors. eta vs tors. theta energy: -44.352
Dist. restrs. and SS energy: 13.448 (S_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: 60
Temperature: 0.950000
Total energy: -475.461607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.461607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.131651 (E_RNA)
where:
Base-Base interactions energy: -319.231
where: short stacking energy: -146.200
Base-Backbone interact. energy: -0.224
local terms energy: -168.676696
where:
bonds (distance) C4'-P energy: -27.052
bonds (distance) P-C4' energy: -33.805
flat angles C4'-P-C4' energy: -35.057
flat angles P-C4'-P energy: -24.290
tors. eta vs tors. theta energy: -48.472
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: 3, replica: 3
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -462.998186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.998186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.475849 (E_RNA)
where:
Base-Base interactions energy: -317.784
where: short stacking energy: -118.714
Base-Backbone interact. energy: -1.803
local terms energy: -158.888756
where:
bonds (distance) C4'-P energy: -34.488
bonds (distance) P-C4' energy: -34.434
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -24.779
tors. eta vs tors. theta energy: -33.872
Dist. restrs. and SS energy: 15.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -409.927375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.927375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.093291 (E_RNA)
where:
Base-Base interactions energy: -290.461
where: short stacking energy: -111.740
Base-Backbone interact. energy: -1.468
local terms energy: -133.164471
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -22.551
flat angles C4'-P-C4' energy: -37.370
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -26.298
Dist. restrs. and SS energy: 15.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 60
Temperature: 1.100000
Total energy: -367.427631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.427631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.820380 (E_RNA)
where:
Base-Base interactions energy: -242.320
where: short stacking energy: -105.956
Base-Backbone interact. energy: -1.615
local terms energy: -142.885811
where:
bonds (distance) C4'-P energy: -32.048
bonds (distance) P-C4' energy: -28.557
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -18.495
tors. eta vs tors. theta energy: -33.997
Dist. restrs. and SS energy: 19.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -385.114518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.114518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.683503 (E_RNA)
where:
Base-Base interactions energy: -248.472
where: short stacking energy: -109.309
Base-Backbone interact. energy: 0.901
local terms energy: -145.112437
where:
bonds (distance) C4'-P energy: -31.921
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -29.560
flat angles P-C4'-P energy: -24.121
tors. eta vs tors. theta energy: -26.176
Dist. restrs. and SS energy: 7.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -243.138390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.138390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.228269 (E_RNA)
where:
Base-Base interactions energy: -140.558
where: short stacking energy: -63.026
Base-Backbone interact. energy: -0.470
local terms energy: -116.200604
where:
bonds (distance) C4'-P energy: -18.019
bonds (distance) P-C4' energy: -33.803
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -19.967
tors. eta vs tors. theta energy: -12.037
Dist. restrs. and SS energy: 14.090 (S_DIST_RNA)
chem. 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: 1.250000
Total energy: -210.898883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.898883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.847886 (E_RNA)
where:
Base-Base interactions energy: -106.373
where: short stacking energy: -64.536
Base-Backbone interact. energy: 0.852
local terms energy: -117.327523
where:
bonds (distance) C4'-P energy: -31.495
bonds (distance) P-C4' energy: -33.702
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -4.158
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: 9, replica: 5
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -173.433785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.433785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.367363 (E_RNA)
where:
Base-Base interactions energy: -108.622
where: short stacking energy: -47.077
Base-Backbone interact. energy: -0.672
local terms energy: -81.073388
where:
bonds (distance) C4'-P energy: -22.967
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -24.659
flat angles P-C4'-P energy: -14.304
tors. eta vs tors. theta energy: 4.412
Dist. restrs. and SS energy: 16.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -130.335984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.335984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.533924 (E_RNA)
where:
Base-Base interactions energy: -59.912
where: short stacking energy: -47.487
Base-Backbone interact. energy: 0.538
local terms energy: -90.159854
where:
bonds (distance) C4'-P energy: -19.860
bonds (distance) P-C4' energy: -28.648
flat angles C4'-P-C4' energy: -23.452
flat angles P-C4'-P energy: -18.340
tors. eta vs tors. theta energy: 0.141
Dist. restrs. and SS energy: 19.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 61
Temperature: 0.900000
Total energy: -510.790624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.790624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.819337 (E_RNA)
where:
Base-Base interactions energy: -372.279
where: short stacking energy: -155.780
Base-Backbone interact. energy: 0.641
local terms energy: -153.180936
where:
bonds (distance) C4'-P energy: -27.518
bonds (distance) P-C4' energy: -30.978
flat angles C4'-P-C4' energy: -27.625
flat angles P-C4'-P energy: -23.887
tors. eta vs tors. theta energy: -43.173
Dist. restrs. and SS energy: 14.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -496.853096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.853096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.876346 (E_RNA)
where:
Base-Base interactions energy: -333.514
where: short stacking energy: -146.923
Base-Backbone interact. energy: -0.216
local terms energy: -175.146247
where:
bonds (distance) C4'-P energy: -33.929
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -37.689
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -49.362
Dist. restrs. and SS energy: 12.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -482.158894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.158894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.143247 (E_RNA)
where:
Base-Base interactions energy: -329.300
where: short stacking energy: -136.334
Base-Backbone interact. energy: 0.742
local terms energy: -163.585076
where:
bonds (distance) C4'-P energy: -30.395
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -39.936
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: 4, replica: 6
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -426.031360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.031360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.398230 (E_RNA)
where:
Base-Base interactions energy: -285.598
where: short stacking energy: -116.713
Base-Backbone interact. energy: -1.379
local terms energy: -147.420556
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -33.458
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -18.962
tors. eta vs tors. theta energy: -39.344
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -362.180403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.180403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.172209 (E_RNA)
where:
Base-Base interactions energy: -238.437
where: short stacking energy: -110.320
Base-Backbone interact. energy: -1.089
local terms energy: -137.646232
where:
bonds (distance) C4'-P energy: -33.060
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: -30.582
Dist. restrs. and SS energy: 14.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -372.581759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.581759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.548651 (E_RNA)
where:
Base-Base interactions energy: -241.827
where: short stacking energy: -104.825
Base-Backbone interact. energy: -0.286
local terms energy: -138.436142
where:
bonds (distance) C4'-P energy: -21.626
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -34.253
Dist. restrs. and SS energy: 7.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -251.070193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.070193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.841248 (E_RNA)
where:
Base-Base interactions energy: -152.786
where: short stacking energy: -77.273
Base-Backbone interact. energy: -0.745
local terms energy: -110.310507
where:
bonds (distance) C4'-P energy: -25.079
bonds (distance) P-C4' energy: -32.657
flat angles C4'-P-C4' energy: -27.427
flat angles P-C4'-P energy: -16.408
tors. eta vs tors. theta energy: -8.738
Dist. restrs. and SS energy: 12.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -195.624314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.624314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.503504 (E_RNA)
where:
Base-Base interactions energy: -100.387
where: short stacking energy: -62.636
Base-Backbone interact. energy: 1.069
local terms energy: -105.184889
where:
bonds (distance) C4'-P energy: -24.182
bonds (distance) P-C4' energy: -38.625
flat angles C4'-P-C4' energy: -23.430
flat angles P-C4'-P energy: -8.838
tors. eta vs tors. theta energy: -10.109
Dist. restrs. and SS energy: 8.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 61
Temperature: 1.300000
Total energy: -152.253942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.253942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.413498 (E_RNA)
where:
Base-Base interactions energy: -78.676
where: short stacking energy: -39.863
Base-Backbone interact. energy: -2.900
local terms energy: -85.837510
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -19.634
flat angles C4'-P-C4' energy: -21.968
flat angles P-C4'-P energy: -18.374
tors. eta vs tors. theta energy: -4.400
Dist. restrs. and SS energy: 15.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -136.637135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.637135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.074354 (E_RNA)
where:
Base-Base interactions energy: -59.768
where: short stacking energy: -41.534
Base-Backbone interact. energy: 0.002
local terms energy: -91.308276
where:
bonds (distance) C4'-P energy: -18.339
bonds (distance) P-C4' energy: -26.854
flat angles C4'-P-C4' energy: -21.873
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -3.836
Dist. restrs. and SS energy: 14.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -486.145285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.145285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.526328 (E_RNA)
where:
Base-Base interactions energy: -336.896
where: short stacking energy: -146.688
Base-Backbone interact. energy: -0.947
local terms energy: -160.365670
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -29.914
flat angles C4'-P-C4' energy: -33.452
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -49.240
Dist. restrs. and SS energy: 10.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.682 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -487.776358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.776358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.181753 (E_RNA)
where:
Base-Base interactions energy: -345.297
where: short stacking energy: -136.878
Base-Backbone interact. energy: -0.396
local terms energy: -153.489351
where:
bonds (distance) C4'-P energy: -37.170
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -41.506
Dist. restrs. and SS energy: 11.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -480.673326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.673326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.314120 (E_RNA)
where:
Base-Base interactions energy: -326.548
where: short stacking energy: -133.097
Base-Backbone interact. energy: 0.474
local terms energy: -166.240831
where:
bonds (distance) C4'-P energy: -21.473
bonds (distance) P-C4' energy: -34.272
flat angles C4'-P-C4' energy: -41.384
flat angles P-C4'-P energy: -26.540
tors. eta vs tors. theta energy: -42.572
Dist. restrs. and SS energy: 11.641 (S_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: 62
Temperature: 1.050000
Total energy: -405.749282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.749282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.958952 (E_RNA)
where:
Base-Base interactions energy: -265.268
where: short stacking energy: -110.658
Base-Backbone interact. energy: -1.909
local terms energy: -151.781369
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -26.118
tors. eta vs tors. theta energy: -33.860
Dist. restrs. and SS energy: 13.210 (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: 7
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -392.319829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.319829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.265904 (E_RNA)
where:
Base-Base interactions energy: -259.863
where: short stacking energy: -115.584
Base-Backbone interact. energy: -0.165
local terms energy: -146.237636
where:
bonds (distance) C4'-P energy: -31.467
bonds (distance) P-C4' energy: -38.507
flat angles C4'-P-C4' energy: -25.298
flat angles P-C4'-P energy: -19.521
tors. eta vs tors. theta energy: -31.445
Dist. restrs. and SS energy: 13.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -350.798381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.798381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.736867 (E_RNA)
where:
Base-Base interactions energy: -230.803
where: short stacking energy: -105.876
Base-Backbone interact. energy: -1.360
local terms energy: -140.574245
where:
bonds (distance) C4'-P energy: -24.971
bonds (distance) P-C4' energy: -31.679
flat angles C4'-P-C4' energy: -28.190
flat angles P-C4'-P energy: -23.823
tors. eta vs tors. theta energy: -31.912
Dist. restrs. and SS energy: 21.938 (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: 9
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -216.818712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.818712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.940094 (E_RNA)
where:
Base-Base interactions energy: -116.396
where: short stacking energy: -60.062
Base-Backbone interact. energy: 0.108
local terms energy: -116.651432
where:
bonds (distance) C4'-P energy: -30.610
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -26.285
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -10.081
Dist. restrs. and SS energy: 16.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -185.101179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.101179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.769693 (E_RNA)
where:
Base-Base interactions energy: -85.749
where: short stacking energy: -61.317
Base-Backbone interact. energy: -0.527
local terms energy: -112.493467
where:
bonds (distance) C4'-P energy: -22.060
bonds (distance) P-C4' energy: -30.117
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -8.855
Dist. restrs. and SS energy: 13.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -175.827310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.827310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.382314 (E_RNA)
where:
Base-Base interactions energy: -102.363
where: short stacking energy: -50.753
Base-Backbone interact. energy: -1.029
local terms energy: -98.990585
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -25.892
flat angles C4'-P-C4' energy: -27.412
flat angles P-C4'-P energy: -16.003
tors. eta vs tors. theta energy: -7.052
Dist. restrs. and SS energy: 26.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 62
Temperature: 1.350000
Total energy: -184.947152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.947152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.746565 (E_RNA)
where:
Base-Base interactions energy: -112.156
where: short stacking energy: -72.872
Base-Backbone interact. energy: -0.625
local terms energy: -89.965408
where:
bonds (distance) C4'-P energy: -23.414
bonds (distance) P-C4' energy: -29.382
flat angles C4'-P-C4' energy: -16.095
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -8.987
Dist. restrs. and SS energy: 17.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -487.295430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.295430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.334486 (E_RNA)
where:
Base-Base interactions energy: -325.269
where: short stacking energy: -143.793
Base-Backbone interact. energy: -0.916
local terms energy: -176.149344
where:
bonds (distance) C4'-P energy: -33.382
bonds (distance) P-C4' energy: -31.102
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -30.431
tors. eta vs tors. theta energy: -47.491
Dist. restrs. and SS energy: 15.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -485.692595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.692595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.825317 (E_RNA)
where:
Base-Base interactions energy: -331.836
where: short stacking energy: -127.829
Base-Backbone interact. energy: 0.775
local terms energy: -164.764140
where:
bonds (distance) C4'-P energy: -31.707
bonds (distance) P-C4' energy: -34.891
flat angles C4'-P-C4' energy: -32.251
flat angles P-C4'-P energy: -23.091
tors. eta vs tors. theta energy: -42.824
Dist. restrs. and SS energy: 10.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -444.868186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.868186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.065168 (E_RNA)
where:
Base-Base interactions energy: -308.004
where: short stacking energy: -130.154
Base-Backbone interact. energy: -0.348
local terms energy: -148.712496
where:
bonds (distance) C4'-P energy: -25.954
bonds (distance) P-C4' energy: -34.914
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -21.913
tors. eta vs tors. theta energy: -32.434
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: 4, replica: 7
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -396.885164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.885164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.423424 (E_RNA)
where:
Base-Base interactions energy: -277.875
where: short stacking energy: -118.080
Base-Backbone interact. energy: -0.443
local terms energy: -125.104591
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -25.316
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -27.045
Dist. restrs. and SS energy: 6.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -416.343242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.343242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.196188 (E_RNA)
where:
Base-Base interactions energy: -291.372
where: short stacking energy: -135.294
Base-Backbone interact. energy: 5.042
local terms energy: -137.866546
where:
bonds (distance) C4'-P energy: -25.323
bonds (distance) P-C4' energy: -33.120
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -31.950
Dist. restrs. and SS energy: 7.853 (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: 10
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -347.713458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.713458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.660410 (E_RNA)
where:
Base-Base interactions energy: -224.329
where: short stacking energy: -101.520
Base-Backbone interact. energy: -0.694
local terms energy: -133.637610
where:
bonds (distance) C4'-P energy: -22.242
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -31.303
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -31.868
Dist. restrs. and SS energy: 10.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -227.594423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.594423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.132074 (E_RNA)
where:
Base-Base interactions energy: -133.172
where: short stacking energy: -64.601
Base-Backbone interact. energy: -0.575
local terms energy: -105.815599
where:
bonds (distance) C4'-P energy: -25.768
bonds (distance) P-C4' energy: -31.705
flat angles C4'-P-C4' energy: -21.223
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -7.662
Dist. restrs. and SS energy: 11.538 (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: 4
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -219.968316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.968316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.398949 (E_RNA)
where:
Base-Base interactions energy: -128.645
where: short stacking energy: -67.515
Base-Backbone interact. energy: -0.289
local terms energy: -107.465070
where:
bonds (distance) C4'-P energy: -22.554
bonds (distance) P-C4' energy: -34.204
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -22.659
tors. eta vs tors. theta energy: 0.251
Dist. restrs. and SS energy: 16.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 63
Temperature: 1.300000
Total energy: -169.115633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.115633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.496240 (E_RNA)
where:
Base-Base interactions energy: -83.411
where: short stacking energy: -47.145
Base-Backbone interact. energy: 1.654
local terms energy: -100.738934
where:
bonds (distance) C4'-P energy: -25.916
bonds (distance) P-C4' energy: -31.186
flat angles C4'-P-C4' energy: -25.109
flat angles P-C4'-P energy: -12.244
tors. eta vs tors. theta energy: -6.284
Dist. restrs. and SS energy: 13.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 63
Temperature: 1.350000
Total energy: -154.891474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.891474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.205483 (E_RNA)
where:
Base-Base interactions energy: -76.722
where: short stacking energy: -32.942
Base-Backbone interact. energy: -2.237
local terms energy: -89.246678
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: 5.766
Dist. restrs. and SS energy: 13.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -508.393594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.393594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.665997 (E_RNA)
where:
Base-Base interactions energy: -354.555
where: short stacking energy: -141.184
Base-Backbone interact. energy: -0.448
local terms energy: -163.662747
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -34.152
flat angles C4'-P-C4' energy: -35.368
flat angles P-C4'-P energy: -21.013
tors. eta vs tors. theta energy: -42.378
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: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -475.012413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.012413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.312458 (E_RNA)
where:
Base-Base interactions energy: -319.506
where: short stacking energy: -145.030
Base-Backbone interact. energy: -0.159
local terms energy: -169.647072
where:
bonds (distance) C4'-P energy: -37.138
bonds (distance) P-C4' energy: -28.234
flat angles C4'-P-C4' energy: -35.068
flat angles P-C4'-P energy: -24.760
tors. eta vs tors. theta energy: -44.447
Dist. restrs. and SS energy: 14.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -453.990142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.990142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.395627 (E_RNA)
where:
Base-Base interactions energy: -310.254
where: short stacking energy: -132.449
Base-Backbone interact. energy: -0.265
local terms energy: -158.877060
where:
bonds (distance) C4'-P energy: -27.006
bonds (distance) P-C4' energy: -37.734
flat angles C4'-P-C4' energy: -33.571
flat angles P-C4'-P energy: -19.935
tors. eta vs tors. theta energy: -40.631
Dist. restrs. and SS energy: 15.405 (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: 64
Temperature: 1.050000
Total energy: -396.387379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.387379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.095211 (E_RNA)
where:
Base-Base interactions energy: -261.349
where: short stacking energy: -118.327
Base-Backbone interact. energy: -0.495
local terms energy: -142.251575
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -30.814
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -32.915
Dist. restrs. and SS energy: 7.708 (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: 10
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -367.734872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.734872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.053256 (E_RNA)
where:
Base-Base interactions energy: -230.252
where: short stacking energy: -109.671
Base-Backbone interact. energy: -0.488
local terms energy: -151.312770
where:
bonds (distance) C4'-P energy: -31.036
bonds (distance) P-C4' energy: -36.526
flat angles C4'-P-C4' energy: -30.387
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -30.796
Dist. restrs. and SS energy: 14.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -404.784579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.784579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.582301 (E_RNA)
where:
Base-Base interactions energy: -277.425
where: short stacking energy: -108.114
Base-Backbone interact. energy: 1.898
local terms energy: -143.055258
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -32.379
flat angles C4'-P-C4' energy: -34.656
flat angles P-C4'-P energy: -21.201
tors. eta vs tors. theta energy: -23.354
Dist. restrs. and SS energy: 13.798 (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: 9
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -224.822250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.822250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.982539 (E_RNA)
where:
Base-Base interactions energy: -125.283
where: short stacking energy: -64.044
Base-Backbone interact. energy: -0.849
local terms energy: -112.849973
where:
bonds (distance) C4'-P energy: -34.195
bonds (distance) P-C4' energy: -34.362
flat angles C4'-P-C4' energy: -17.762
flat angles P-C4'-P energy: -16.946
tors. eta vs tors. theta energy: -9.584
Dist. restrs. and SS energy: 14.160 (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: 4
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -234.691273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.691273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.934923 (E_RNA)
where:
Base-Base interactions energy: -121.157
where: short stacking energy: -53.835
Base-Backbone interact. energy: 1.249
local terms energy: -125.625995
where:
bonds (distance) C4'-P energy: -26.918
bonds (distance) P-C4' energy: -36.001
flat angles C4'-P-C4' energy: -32.097
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -9.402
Dist. restrs. and SS energy: 9.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.599 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 64
Temperature: 1.300000
Total energy: -170.168250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.168250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.788803 (E_RNA)
where:
Base-Base interactions energy: -76.177
where: short stacking energy: -41.802
Base-Backbone interact. energy: -1.098
local terms energy: -113.766815
where:
bonds (distance) C4'-P energy: -34.029
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -22.199
flat angles P-C4'-P energy: -17.300
tors. eta vs tors. theta energy: -5.999
Dist. restrs. and SS energy: 20.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 64
Temperature: 1.350000
Total energy: -141.155630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.155630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.095466 (E_RNA)
where:
Base-Base interactions energy: -59.780
where: short stacking energy: -30.358
Base-Backbone interact. energy: -2.199
local terms energy: -89.116419
where:
bonds (distance) C4'-P energy: -28.095
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -22.817
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: 7.285
Dist. restrs. and SS energy: 9.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -515.379568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.379568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.399166 (E_RNA)
where:
Base-Base interactions energy: -352.279
where: short stacking energy: -148.133
Base-Backbone interact. energy: 1.367
local terms energy: -174.487749
where:
bonds (distance) C4'-P energy: -38.899
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -26.844
tors. eta vs tors. theta energy: -43.736
Dist. restrs. and SS energy: 10.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -447.242206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.242206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.375314 (E_RNA)
where:
Base-Base interactions energy: -307.442
where: short stacking energy: -128.233
Base-Backbone interact. energy: -0.698
local terms energy: -156.235846
where:
bonds (distance) C4'-P energy: -32.471
bonds (distance) P-C4' energy: -37.754
flat angles C4'-P-C4' energy: -28.869
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -36.770
Dist. restrs. and SS energy: 17.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -444.720925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.720925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.096016 (E_RNA)
where:
Base-Base interactions energy: -302.810
where: short stacking energy: -143.128
Base-Backbone interact. energy: -0.783
local terms energy: -152.502526
where:
bonds (distance) C4'-P energy: -34.256
bonds (distance) P-C4' energy: -22.640
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -17.650
tors. eta vs tors. theta energy: -43.636
Dist. restrs. and SS energy: 11.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -374.152285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.152285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.900074 (E_RNA)
where:
Base-Base interactions energy: -264.511
where: short stacking energy: -113.200
Base-Backbone interact. energy: 0.465
local terms energy: -127.697304
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -30.188
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -12.327
tors. eta vs tors. theta energy: -29.027
Dist. restrs. and SS energy: 16.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -433.620501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.620501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.135664 (E_RNA)
where:
Base-Base interactions energy: -280.165
where: short stacking energy: -125.624
Base-Backbone interact. energy: -1.090
local terms energy: -161.880095
where:
bonds (distance) C4'-P energy: -30.443
bonds (distance) P-C4' energy: -28.863
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -27.039
tors. eta vs tors. theta energy: -43.065
Dist. restrs. and SS energy: 9.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -350.311618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.311618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.638726 (E_RNA)
where:
Base-Base interactions energy: -249.181
where: short stacking energy: -108.936
Base-Backbone interact. energy: -1.308
local terms energy: -115.149818
where:
bonds (distance) C4'-P energy: -25.737
bonds (distance) P-C4' energy: -16.754
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -20.127
tors. eta vs tors. theta energy: -24.666
Dist. restrs. and SS energy: 15.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -226.514546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.514546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.162872 (E_RNA)
where:
Base-Base interactions energy: -119.455
where: short stacking energy: -70.529
Base-Backbone interact. energy: -0.939
local terms energy: -117.366340
where:
bonds (distance) C4'-P energy: -24.772
bonds (distance) P-C4' energy: -34.820
flat angles C4'-P-C4' energy: -29.848
flat angles P-C4'-P energy: -20.641
tors. eta vs tors. theta energy: -7.284
Dist. restrs. and SS energy: 10.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -270.844650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.844650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.741392 (E_RNA)
where:
Base-Base interactions energy: -157.257
where: short stacking energy: -77.469
Base-Backbone interact. energy: -0.937
local terms energy: -122.546761
where:
bonds (distance) C4'-P energy: -16.942
bonds (distance) P-C4' energy: -37.463
flat angles C4'-P-C4' energy: -26.421
flat angles P-C4'-P energy: -19.497
tors. eta vs tors. theta energy: -22.224
Dist. restrs. and SS energy: 9.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 65
Temperature: 1.300000
Total energy: -181.588135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.588135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.051015 (E_RNA)
where:
Base-Base interactions energy: -96.873
where: short stacking energy: -55.309
Base-Backbone interact. energy: -1.101
local terms energy: -105.076893
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -26.765
flat angles C4'-P-C4' energy: -16.804
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -14.927
Dist. restrs. and SS energy: 21.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 65
Temperature: 1.350000
Total energy: -157.043820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.043820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.932234 (E_RNA)
where:
Base-Base interactions energy: -66.311
where: short stacking energy: -58.128
Base-Backbone interact. energy: 0.467
local terms energy: -105.088452
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -19.476
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -15.873
tors. eta vs tors. theta energy: -9.512
Dist. restrs. and SS energy: 13.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -512.254329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.254329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.089461 (E_RNA)
where:
Base-Base interactions energy: -350.404
where: short stacking energy: -152.231
Base-Backbone interact. energy: -0.322
local terms energy: -171.362761
where:
bonds (distance) C4'-P energy: -33.264
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -46.524
Dist. restrs. and SS energy: 9.835 (S_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: 66
Temperature: 0.950000
Total energy: -466.363607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.363607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.271210 (E_RNA)
where:
Base-Base interactions energy: -317.028
where: short stacking energy: -124.034
Base-Backbone interact. energy: -0.739
local terms energy: -160.503786
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -36.574
flat angles C4'-P-C4' energy: -39.470
flat angles P-C4'-P energy: -18.209
tors. eta vs tors. theta energy: -36.769
Dist. restrs. and SS energy: 11.908 (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: 1
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -461.749736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.749736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.459302 (E_RNA)
where:
Base-Base interactions energy: -304.407
where: short stacking energy: -141.323
Base-Backbone interact. energy: -0.159
local terms energy: -166.893792
where:
bonds (distance) C4'-P energy: -29.342
bonds (distance) P-C4' energy: -34.976
flat angles C4'-P-C4' energy: -34.765
flat angles P-C4'-P energy: -22.915
tors. eta vs tors. theta energy: -44.895
Dist. restrs. and SS energy: 9.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -380.643728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.643728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.292842 (E_RNA)
where:
Base-Base interactions energy: -236.652
where: short stacking energy: -115.485
Base-Backbone interact. energy: -1.537
local terms energy: -155.332539
where:
bonds (distance) C4'-P energy: -35.534
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -36.062
flat angles P-C4'-P energy: -19.708
tors. eta vs tors. theta energy: -33.315
Dist. restrs. and SS energy: 12.649 (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: 7
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -438.046444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.046444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.854388 (E_RNA)
where:
Base-Base interactions energy: -297.809
where: short stacking energy: -133.925
Base-Backbone interact. energy: -0.522
local terms energy: -148.523732
where:
bonds (distance) C4'-P energy: -24.387
bonds (distance) P-C4' energy: -25.245
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -18.820
tors. eta vs tors. theta energy: -45.956
Dist. restrs. and SS energy: 8.808 (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: 6
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -279.750106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.750106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.097582 (E_RNA)
where:
Base-Base interactions energy: -163.797
where: short stacking energy: -75.306
Base-Backbone interact. energy: -1.269
local terms energy: -125.030958
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -34.839
flat angles C4'-P-C4' energy: -34.286
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -12.680
Dist. restrs. and SS energy: 10.347 (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: 4
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -260.697733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.697733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.889763 (E_RNA)
where:
Base-Base interactions energy: -161.301
where: short stacking energy: -68.114
Base-Backbone interact. energy: 2.373
local terms energy: -121.962226
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -34.600
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -7.706
Dist. restrs. and SS energy: 20.192 (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: 9
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -225.804472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.804472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.444191 (E_RNA)
where:
Base-Base interactions energy: -129.505
where: short stacking energy: -62.221
Base-Backbone interact. energy: -0.728
local terms energy: -110.006463
where:
bonds (distance) C4'-P energy: -26.137
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -22.063
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -9.383
Dist. restrs. and SS energy: 13.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -206.624701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.624701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.224211 (E_RNA)
where:
Base-Base interactions energy: -128.780
where: short stacking energy: -51.417
Base-Backbone interact. energy: 2.173
local terms energy: -91.616860
where:
bonds (distance) C4'-P energy: -26.263
bonds (distance) P-C4' energy: -35.451
flat angles C4'-P-C4' energy: -21.810
flat angles P-C4'-P energy: -7.617
tors. eta vs tors. theta energy: -0.477
Dist. restrs. and SS energy: 11.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 66
Temperature: 1.350000
Total energy: -140.861823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.861823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.994909 (E_RNA)
where:
Base-Base interactions energy: -71.668
where: short stacking energy: -46.251
Base-Backbone interact. energy: 1.308
local terms energy: -87.634812
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -38.895
flat angles C4'-P-C4' energy: -20.920
flat angles P-C4'-P energy: -6.661
tors. eta vs tors. theta energy: 4.846
Dist. restrs. and SS energy: 17.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -519.197809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.197809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.981218 (E_RNA)
where:
Base-Base interactions energy: -356.011
where: short stacking energy: -139.207
Base-Backbone interact. energy: 0.651
local terms energy: -173.621323
where:
bonds (distance) C4'-P energy: -33.028
bonds (distance) P-C4' energy: -37.091
flat angles C4'-P-C4' energy: -36.669
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -46.071
Dist. restrs. and SS energy: 9.783 (S_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: 67
Temperature: 0.950000
Total energy: -457.539798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.539798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.928868 (E_RNA)
where:
Base-Base interactions energy: -307.643
where: short stacking energy: -138.373
Base-Backbone interact. energy: -0.892
local terms energy: -161.394732
where:
bonds (distance) C4'-P energy: -33.083
bonds (distance) P-C4' energy: -23.058
flat angles C4'-P-C4' energy: -37.971
flat angles P-C4'-P energy: -24.458
tors. eta vs tors. theta energy: -42.824
Dist. restrs. and SS energy: 12.389 (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: 67
Temperature: 1.000000
Total energy: -438.814626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.814626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.186848 (E_RNA)
where:
Base-Base interactions energy: -310.525
where: short stacking energy: -121.385
Base-Backbone interact. energy: 0.059
local terms energy: -144.719962
where:
bonds (distance) C4'-P energy: -29.722
bonds (distance) P-C4' energy: -37.206
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -12.584
tors. eta vs tors. theta energy: -30.748
Dist. restrs. and SS energy: 16.372 (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: 7
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -444.703245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.703245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.824130 (E_RNA)
where:
Base-Base interactions energy: -287.587
where: short stacking energy: -133.898
Base-Backbone interact. energy: 0.851
local terms energy: -167.088597
where:
bonds (distance) C4'-P energy: -37.078
bonds (distance) P-C4' energy: -35.644
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -20.863
tors. eta vs tors. theta energy: -42.390
Dist. restrs. and SS energy: 9.121 (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: 10
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -380.674185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.674185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.766276 (E_RNA)
where:
Base-Base interactions energy: -261.448
where: short stacking energy: -115.460
Base-Backbone interact. energy: -0.357
local terms energy: -137.455478
where:
bonds (distance) C4'-P energy: -27.109
bonds (distance) P-C4' energy: -35.555
flat angles C4'-P-C4' energy: -30.715
flat angles P-C4'-P energy: -16.074
tors. eta vs tors. theta energy: -28.003
Dist. restrs. and SS energy: 17.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.494 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -390.772234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.772234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.569460 (E_RNA)
where:
Base-Base interactions energy: -272.036
where: short stacking energy: -120.871
Base-Backbone interact. energy: -0.240
local terms energy: -125.292759
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -24.705
flat angles C4'-P-C4' energy: -26.331
flat angles P-C4'-P energy: -18.095
tors. eta vs tors. theta energy: -34.352
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -259.035904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.035904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.474781 (E_RNA)
where:
Base-Base interactions energy: -159.624
where: short stacking energy: -76.704
Base-Backbone interact. energy: -0.339
local terms energy: -119.511732
where:
bonds (distance) C4'-P energy: -31.553
bonds (distance) P-C4' energy: -25.689
flat angles C4'-P-C4' energy: -27.931
flat angles P-C4'-P energy: -15.047
tors. eta vs tors. theta energy: -19.292
Dist. restrs. and SS energy: 20.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -247.144541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.144541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.955008 (E_RNA)
where:
Base-Base interactions energy: -155.401
where: short stacking energy: -68.642
Base-Backbone interact. energy: 2.588
local terms energy: -107.141287
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -24.327
flat angles P-C4'-P energy: -13.632
tors. eta vs tors. theta energy: -7.410
Dist. restrs. and SS energy: 12.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -164.882703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.882703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.485687 (E_RNA)
where:
Base-Base interactions energy: -66.952
where: short stacking energy: -50.938
Base-Backbone interact. energy: 0.521
local terms energy: -116.055298
where:
bonds (distance) C4'-P energy: -30.996
bonds (distance) P-C4' energy: -24.326
flat angles C4'-P-C4' energy: -36.504
flat angles P-C4'-P energy: -18.064
tors. eta vs tors. theta energy: -6.165
Dist. restrs. and SS energy: 17.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -153.220761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.220761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.115961 (E_RNA)
where:
Base-Base interactions energy: -84.354
where: short stacking energy: -51.199
Base-Backbone interact. energy: -0.373
local terms energy: -84.388313
where:
bonds (distance) C4'-P energy: -12.340
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -24.641
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -7.071
Dist. restrs. and SS energy: 15.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -533.320147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.320147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.885242 (E_RNA)
where:
Base-Base interactions energy: -372.823
where: short stacking energy: -151.686
Base-Backbone interact. energy: -0.894
local terms energy: -169.168483
where:
bonds (distance) C4'-P energy: -31.236
bonds (distance) P-C4' energy: -30.937
flat angles C4'-P-C4' energy: -37.801
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -47.819
Dist. restrs. and SS energy: 9.565 (S_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: 68
Temperature: 0.950000
Total energy: -477.848644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.848644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.614487 (E_RNA)
where:
Base-Base interactions energy: -323.744
where: short stacking energy: -149.703
Base-Backbone interact. energy: -0.585
local terms energy: -168.285501
where:
bonds (distance) C4'-P energy: -29.971
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -38.407
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -46.154
Dist. restrs. and SS energy: 14.766 (S_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: 68
Temperature: 1.000000
Total energy: -420.434295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.434295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.480668 (E_RNA)
where:
Base-Base interactions energy: -287.346
where: short stacking energy: -108.637
Base-Backbone interact. energy: -0.312
local terms energy: -146.289271
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -20.292
tors. eta vs tors. theta energy: -35.848
Dist. restrs. and SS energy: 13.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -436.610197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.610197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.649552 (E_RNA)
where:
Base-Base interactions energy: -297.017
where: short stacking energy: -131.121
Base-Backbone interact. energy: 3.508
local terms energy: -148.140557
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -33.978
flat angles P-C4'-P energy: -16.873
tors. eta vs tors. theta energy: -38.487
Dist. restrs. and SS energy: 5.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -385.972997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.972997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.099039 (E_RNA)
where:
Base-Base interactions energy: -264.874
where: short stacking energy: -114.465
Base-Backbone interact. energy: -0.349
local terms energy: -139.262469
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -36.049
flat angles C4'-P-C4' energy: -30.198
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -28.759
Dist. restrs. and SS energy: 17.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.386 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -392.102985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.102985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.983044 (E_RNA)
where:
Base-Base interactions energy: -260.926
where: short stacking energy: -111.221
Base-Backbone interact. energy: -1.223
local terms energy: -135.834114
where:
bonds (distance) C4'-P energy: -33.318
bonds (distance) P-C4' energy: -32.383
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -10.454
tors. eta vs tors. theta energy: -30.710
Dist. restrs. and SS energy: 5.880 (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: 9
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -247.860159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.860159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.002565 (E_RNA)
where:
Base-Base interactions energy: -152.587
where: short stacking energy: -73.110
Base-Backbone interact. energy: -1.509
local terms energy: -106.906214
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -32.107
flat angles C4'-P-C4' energy: -16.082
flat angles P-C4'-P energy: -13.582
tors. eta vs tors. theta energy: -15.224
Dist. restrs. and SS energy: 13.142 (S_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: 68
Temperature: 1.250000
Total energy: -232.105378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.105378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.841825 (E_RNA)
where:
Base-Base interactions energy: -130.270
where: short stacking energy: -72.550
Base-Backbone interact. energy: 0.650
local terms energy: -117.221713
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -34.381
flat angles C4'-P-C4' energy: -29.162
flat angles P-C4'-P energy: -17.796
tors. eta vs tors. theta energy: -10.268
Dist. restrs. and SS energy: 14.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -169.170436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.170436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.592958 (E_RNA)
where:
Base-Base interactions energy: -78.273
where: short stacking energy: -62.576
Base-Backbone interact. energy: -0.186
local terms energy: -106.134242
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -34.279
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -4.617
Dist. restrs. and SS energy: 15.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 68
Temperature: 1.350000
Total energy: -164.615160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.615160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.628496 (E_RNA)
where:
Base-Base interactions energy: -83.280
where: short stacking energy: -54.096
Base-Backbone interact. energy: 0.593
local terms energy: -93.942395
where:
bonds (distance) C4'-P energy: -31.366
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -25.490
flat angles P-C4'-P energy: -2.827
tors. eta vs tors. theta energy: -6.520
Dist. restrs. and SS energy: 12.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 69
Temperature: 0.900000
Total energy: -528.085773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.085773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.231061 (E_RNA)
where:
Base-Base interactions energy: -355.806
where: short stacking energy: -143.258
Base-Backbone interact. energy: -0.911
local terms energy: -180.514418
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -39.109
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -25.312
tors. eta vs tors. theta energy: -48.825
Dist. restrs. and SS energy: 9.145 (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: 1
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -462.660763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.660763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.228382 (E_RNA)
where:
Base-Base interactions energy: -313.080
where: short stacking energy: -140.902
Base-Backbone interact. energy: -0.312
local terms energy: -162.836176
where:
bonds (distance) C4'-P energy: -33.319
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -36.625
flat angles P-C4'-P energy: -20.560
tors. eta vs tors. theta energy: -42.073
Dist. restrs. and SS energy: 13.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -469.590293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.590293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.464296 (E_RNA)
where:
Base-Base interactions energy: -326.652
where: short stacking energy: -133.116
Base-Backbone interact. energy: -0.659
local terms energy: -155.153518
where:
bonds (distance) C4'-P energy: -34.049
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -34.516
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -37.353
Dist. restrs. and SS energy: 12.874 (S_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: 69
Temperature: 1.050000
Total energy: -449.566125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.566125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.448863 (E_RNA)
where:
Base-Base interactions energy: -315.185
where: short stacking energy: -128.658
Base-Backbone interact. energy: -1.090
local terms energy: -142.174200
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -31.175
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -40.458
Dist. restrs. and SS energy: 8.883 (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: 10
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -339.049008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.049008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.638461 (E_RNA)
where:
Base-Base interactions energy: -232.062
where: short stacking energy: -101.641
Base-Backbone interact. energy: 2.989
local terms energy: -129.566000
where:
bonds (distance) C4'-P energy: -31.413
bonds (distance) P-C4' energy: -30.687
flat angles C4'-P-C4' energy: -26.831
flat angles P-C4'-P energy: -14.780
tors. eta vs tors. theta energy: -25.855
Dist. restrs. and SS energy: 19.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -360.502870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.502870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.559900 (E_RNA)
where:
Base-Base interactions energy: -228.950
where: short stacking energy: -97.044
Base-Backbone interact. energy: -0.356
local terms energy: -140.253365
where:
bonds (distance) C4'-P energy: -26.949
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -27.548
flat angles P-C4'-P energy: -27.106
tors. eta vs tors. theta energy: -29.585
Dist. restrs. and SS energy: 9.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -279.849123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.849123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.003029 (E_RNA)
where:
Base-Base interactions energy: -181.037
where: short stacking energy: -84.579
Base-Backbone interact. energy: -0.831
local terms energy: -115.135713
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -31.484
flat angles C4'-P-C4' energy: -27.959
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -11.082
Dist. restrs. and SS energy: 17.154 (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: 4
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -297.343613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.343613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.598930 (E_RNA)
where:
Base-Base interactions energy: -195.474
where: short stacking energy: -90.433
Base-Backbone interact. energy: -0.316
local terms energy: -114.808575
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -23.226
flat angles C4'-P-C4' energy: -29.752
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -20.280
Dist. restrs. and SS energy: 13.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 69
Temperature: 1.300000
Total energy: -178.460982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.460982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.704028 (E_RNA)
where:
Base-Base interactions energy: -92.091
where: short stacking energy: -51.881
Base-Backbone interact. energy: -0.477
local terms energy: -105.135439
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -25.074
flat angles P-C4'-P energy: -19.770
tors. eta vs tors. theta energy: -2.294
Dist. restrs. and SS energy: 19.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 69
Temperature: 1.350000
Total energy: -196.447057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.447057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.473982 (E_RNA)
where:
Base-Base interactions energy: -115.967
where: short stacking energy: -59.009
Base-Backbone interact. energy: -0.408
local terms energy: -101.098331
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -21.773
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -10.662
tors. eta vs tors. theta energy: -4.827
Dist. restrs. and SS energy: 21.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -526.297844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.297844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.401361 (E_RNA)
where:
Base-Base interactions energy: -352.780
where: short stacking energy: -138.960
Base-Backbone interact. energy: -2.401
local terms energy: -180.220330
where:
bonds (distance) C4'-P energy: -33.309
bonds (distance) P-C4' energy: -38.372
flat angles C4'-P-C4' energy: -35.140
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -49.293
Dist. restrs. and SS energy: 9.104 (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: 1
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -478.733186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.733186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.899732 (E_RNA)
where:
Base-Base interactions energy: -326.686
where: short stacking energy: -154.124
Base-Backbone interact. energy: 1.378
local terms energy: -167.591912
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -35.094
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -44.131
Dist. restrs. and SS energy: 14.167 (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: 70
Temperature: 1.000000
Total energy: -445.525748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.525748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.322271 (E_RNA)
where:
Base-Base interactions energy: -305.316
where: short stacking energy: -124.517
Base-Backbone interact. energy: -0.511
local terms energy: -154.495428
where:
bonds (distance) C4'-P energy: -30.574
bonds (distance) P-C4' energy: -34.402
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -27.087
tors. eta vs tors. theta energy: -38.801
Dist. restrs. and SS energy: 14.797 (S_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: 70
Temperature: 1.050000
Total energy: -436.238736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.238736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.472603 (E_RNA)
where:
Base-Base interactions energy: -296.007
where: short stacking energy: -123.731
Base-Backbone interact. energy: -0.408
local terms energy: -150.057468
where:
bonds (distance) C4'-P energy: -27.189
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -32.830
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -34.756
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: 5, replica: 6
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -378.714780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.714780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.525075 (E_RNA)
where:
Base-Base interactions energy: -244.689
where: short stacking energy: -97.591
Base-Backbone interact. energy: 1.411
local terms energy: -144.247638
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -33.572
flat angles C4'-P-C4' energy: -35.298
flat angles P-C4'-P energy: -23.031
tors. eta vs tors. theta energy: -19.405
Dist. restrs. and SS energy: 8.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -327.378037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.378037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.652671 (E_RNA)
where:
Base-Base interactions energy: -210.752
where: short stacking energy: -95.762
Base-Backbone interact. energy: -0.312
local terms energy: -142.589000
where:
bonds (distance) C4'-P energy: -35.196
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -26.670
flat angles P-C4'-P energy: -21.506
tors. eta vs tors. theta energy: -26.154
Dist. restrs. and SS energy: 26.275 (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: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -320.371830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.371830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.020749 (E_RNA)
where:
Base-Base interactions energy: -199.008
where: short stacking energy: -103.221
Base-Backbone interact. energy: -0.280
local terms energy: -139.733177
where:
bonds (distance) C4'-P energy: -26.920
bonds (distance) P-C4' energy: -32.857
flat angles C4'-P-C4' energy: -26.038
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -33.086
Dist. restrs. and SS energy: 18.649 (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: 9
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -256.257000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.257000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.868347 (E_RNA)
where:
Base-Base interactions energy: -143.732
where: short stacking energy: -57.648
Base-Backbone interact. energy: -0.539
local terms energy: -123.598075
where:
bonds (distance) C4'-P energy: -29.274
bonds (distance) P-C4' energy: -31.774
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -8.466
Dist. restrs. and SS energy: 11.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -211.453451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.453451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.945485 (E_RNA)
where:
Base-Base interactions energy: -117.234
where: short stacking energy: -71.923
Base-Backbone interact. energy: -0.775
local terms energy: -106.936352
where:
bonds (distance) C4'-P energy: -22.570
bonds (distance) P-C4' energy: -32.357
flat angles C4'-P-C4' energy: -22.334
flat angles P-C4'-P energy: -19.913
tors. eta vs tors. theta energy: -9.761
Dist. restrs. and SS energy: 13.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 70
Temperature: 1.350000
Total energy: -163.555090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.555090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.365564 (E_RNA)
where:
Base-Base interactions energy: -99.303
where: short stacking energy: -57.732
Base-Backbone interact. energy: 0.299
local terms energy: -82.362407
where:
bonds (distance) C4'-P energy: -13.994
bonds (distance) P-C4' energy: -31.520
flat angles C4'-P-C4' energy: -18.224
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: -8.859
Dist. restrs. and SS energy: 17.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -518.477311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.477311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.023347 (E_RNA)
where:
Base-Base interactions energy: -351.273
where: short stacking energy: -142.813
Base-Backbone interact. energy: -1.253
local terms energy: -175.497220
where:
bonds (distance) C4'-P energy: -32.351
bonds (distance) P-C4' energy: -36.413
flat angles C4'-P-C4' energy: -36.172
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -43.895
Dist. restrs. and SS energy: 9.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 71
Temperature: 0.950000
Total energy: -485.066008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.066008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.092952 (E_RNA)
where:
Base-Base interactions energy: -340.730
where: short stacking energy: -149.052
Base-Backbone interact. energy: -0.366
local terms energy: -158.996371
where:
bonds (distance) C4'-P energy: -26.092
bonds (distance) P-C4' energy: -32.147
flat angles C4'-P-C4' energy: -31.208
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -47.420
Dist. restrs. and SS energy: 15.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 71
Temperature: 1.000000
Total energy: -436.965979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.965979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.902032 (E_RNA)
where:
Base-Base interactions energy: -299.338
where: short stacking energy: -122.552
Base-Backbone interact. energy: -0.838
local terms energy: -148.725749
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -37.417
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -31.471
Dist. restrs. and SS energy: 11.936 (S_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: 71
Temperature: 1.050000
Total energy: -419.210316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.210316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.888487 (E_RNA)
where:
Base-Base interactions energy: -277.452
where: short stacking energy: -122.092
Base-Backbone interact. energy: -1.209
local terms energy: -148.227761
where:
bonds (distance) C4'-P energy: -30.086
bonds (distance) P-C4' energy: -28.024
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -23.722
tors. eta vs tors. theta energy: -37.661
Dist. restrs. and SS energy: 7.678 (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: 71
Temperature: 1.100000
Total energy: -401.659490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.659490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.078653 (E_RNA)
where:
Base-Base interactions energy: -261.529
where: short stacking energy: -116.157
Base-Backbone interact. energy: -1.886
local terms energy: -149.662922
where:
bonds (distance) C4'-P energy: -31.460
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -17.087
tors. eta vs tors. theta energy: -35.781
Dist. restrs. and SS energy: 11.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -341.104592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.104592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.210868 (E_RNA)
where:
Base-Base interactions energy: -213.310
where: short stacking energy: -97.827
Base-Backbone interact. energy: -0.354
local terms energy: -144.546357
where:
bonds (distance) C4'-P energy: -31.724
bonds (distance) P-C4' energy: -27.180
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -32.349
Dist. restrs. and SS energy: 17.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -341.654016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.654016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.493068 (E_RNA)
where:
Base-Base interactions energy: -226.545
where: short stacking energy: -109.943
Base-Backbone interact. energy: -0.882
local terms energy: -137.065897
where:
bonds (distance) C4'-P energy: -28.246
bonds (distance) P-C4' energy: -35.908
flat angles C4'-P-C4' energy: -23.982
flat angles P-C4'-P energy: -10.475
tors. eta vs tors. theta energy: -38.455
Dist. restrs. and SS energy: 22.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -193.570663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.570663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.158215 (E_RNA)
where:
Base-Base interactions energy: -98.871
where: short stacking energy: -48.555
Base-Backbone interact. energy: -1.996
local terms energy: -106.290896
where:
bonds (distance) C4'-P energy: -24.596
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -23.653
flat angles P-C4'-P energy: -17.665
tors. eta vs tors. theta energy: -6.696
Dist. restrs. and SS energy: 13.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -204.875891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.875891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.775106 (E_RNA)
where:
Base-Base interactions energy: -114.953
where: short stacking energy: -61.464
Base-Backbone interact. energy: -0.486
local terms energy: -101.335617
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -19.239
flat angles C4'-P-C4' energy: -27.518
flat angles P-C4'-P energy: -19.554
tors. eta vs tors. theta energy: -5.082
Dist. restrs. and SS energy: 11.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -151.169773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.169773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.412701 (E_RNA)
where:
Base-Base interactions energy: -61.559
where: short stacking energy: -45.911
Base-Backbone interact. energy: -0.201
local terms energy: -108.950431
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -25.191
flat angles P-C4'-P energy: -20.729
tors. eta vs tors. theta energy: -2.862
Dist. restrs. and SS energy: 19.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 72
Temperature: 0.900000
Total energy: -484.619283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.619283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.656629 (E_RNA)
where:
Base-Base interactions energy: -324.307
where: short stacking energy: -143.222
Base-Backbone interact. energy: -1.752
local terms energy: -173.521207
where:
bonds (distance) C4'-P energy: -32.699
bonds (distance) P-C4' energy: -34.971
flat angles C4'-P-C4' energy: -37.337
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -46.356
Dist. restrs. and SS energy: 14.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.924 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -506.710656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.710656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.299162 (E_RNA)
where:
Base-Base interactions energy: -342.090
where: short stacking energy: -136.911
Base-Backbone interact. energy: -0.530
local terms energy: -175.678999
where:
bonds (distance) C4'-P energy: -32.257
bonds (distance) P-C4' energy: -39.478
flat angles C4'-P-C4' energy: -34.562
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -43.606
Dist. restrs. and SS energy: 11.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -473.633615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.633615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.118849 (E_RNA)
where:
Base-Base interactions energy: -314.152
where: short stacking energy: -134.595
Base-Backbone interact. energy: -0.291
local terms energy: -170.675937
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -36.536
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -27.074
tors. eta vs tors. theta energy: -46.863
Dist. restrs. and SS energy: 11.485 (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: 72
Temperature: 1.050000
Total energy: -443.621959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.621959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.287470 (E_RNA)
where:
Base-Base interactions energy: -314.529
where: short stacking energy: -123.707
Base-Backbone interact. energy: -0.129
local terms energy: -141.629076
where:
bonds (distance) C4'-P energy: -31.547
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -30.455
Dist. restrs. and SS energy: 12.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -419.259882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.259882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.013229 (E_RNA)
where:
Base-Base interactions energy: -283.154
where: short stacking energy: -129.354
Base-Backbone interact. energy: -0.650
local terms energy: -139.209755
where:
bonds (distance) C4'-P energy: -30.850
bonds (distance) P-C4' energy: -27.366
flat angles C4'-P-C4' energy: -28.164
flat angles P-C4'-P energy: -22.316
tors. eta vs tors. theta energy: -30.513
Dist. restrs. and SS energy: 3.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -279.330469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.330469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.626527 (E_RNA)
where:
Base-Base interactions energy: -159.274
where: short stacking energy: -82.236
Base-Backbone interact. energy: -1.266
local terms energy: -138.086633
where:
bonds (distance) C4'-P energy: -28.178
bonds (distance) P-C4' energy: -35.076
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -21.146
tors. eta vs tors. theta energy: -22.654
Dist. restrs. and SS energy: 19.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -329.067088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.067088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.496914 (E_RNA)
where:
Base-Base interactions energy: -200.968
where: short stacking energy: -84.143
Base-Backbone interact. energy: -0.652
local terms energy: -141.877212
where:
bonds (distance) C4'-P energy: -38.616
bonds (distance) P-C4' energy: -32.521
flat angles C4'-P-C4' energy: -29.781
flat angles P-C4'-P energy: -14.217
tors. eta vs tors. theta energy: -26.743
Dist. restrs. and SS energy: 14.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -240.749989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.749989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.097497 (E_RNA)
where:
Base-Base interactions energy: -142.146
where: short stacking energy: -54.626
Base-Backbone interact. energy: -0.848
local terms energy: -114.103596
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -37.132
flat angles C4'-P-C4' energy: -30.164
flat angles P-C4'-P energy: -13.096
tors. eta vs tors. theta energy: -7.678
Dist. restrs. and SS energy: 16.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -163.978753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.978753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.430205 (E_RNA)
where:
Base-Base interactions energy: -67.963
where: short stacking energy: -48.974
Base-Backbone interact. energy: -0.367
local terms energy: -109.100221
where:
bonds (distance) C4'-P energy: -34.625
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -17.384
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -9.311
Dist. restrs. and SS energy: 13.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 72
Temperature: 1.350000
Total energy: -169.183045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.183045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.375505 (E_RNA)
where:
Base-Base interactions energy: -81.261
where: short stacking energy: -48.067
Base-Backbone interact. energy: 1.682
local terms energy: -102.785229
where:
bonds (distance) C4'-P energy: -22.660
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -17.456
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -8.659
Dist. restrs. and SS energy: 12.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -472.631174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.631174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.692957 (E_RNA)
where:
Base-Base interactions energy: -327.735
where: short stacking energy: -150.600
Base-Backbone interact. energy: -0.519
local terms energy: -164.172054
where:
bonds (distance) C4'-P energy: -33.653
bonds (distance) P-C4' energy: -35.154
flat angles C4'-P-C4' energy: -29.421
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -41.576
Dist. restrs. and SS energy: 19.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -487.996525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.996525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.868071 (E_RNA)
where:
Base-Base interactions energy: -345.155
where: short stacking energy: -139.615
Base-Backbone interact. energy: 4.215
local terms energy: -155.928217
where:
bonds (distance) C4'-P energy: -37.113
bonds (distance) P-C4' energy: -25.153
flat angles C4'-P-C4' energy: -31.608
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -41.479
Dist. restrs. and SS energy: 8.872 (S_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: 1.000000
Total energy: -486.970087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.970087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.050453 (E_RNA)
where:
Base-Base interactions energy: -313.146
where: short stacking energy: -144.573
Base-Backbone interact. energy: 0.873
local terms energy: -181.778048
where:
bonds (distance) C4'-P energy: -33.717
bonds (distance) P-C4' energy: -39.113
flat angles C4'-P-C4' energy: -33.194
flat angles P-C4'-P energy: -28.567
tors. eta vs tors. theta energy: -47.187
Dist. restrs. and SS energy: 7.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -432.852139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.852139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.173079 (E_RNA)
where:
Base-Base interactions energy: -291.980
where: short stacking energy: -130.721
Base-Backbone interact. energy: -1.035
local terms energy: -147.158027
where:
bonds (distance) C4'-P energy: -30.124
bonds (distance) P-C4' energy: -36.660
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -18.653
tors. eta vs tors. theta energy: -29.698
Dist. restrs. and SS energy: 7.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -442.441488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.441488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.793186 (E_RNA)
where:
Base-Base interactions energy: -313.180
where: short stacking energy: -124.234
Base-Backbone interact. energy: 0.425
local terms energy: -140.038774
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -33.166
flat angles C4'-P-C4' energy: -33.743
flat angles P-C4'-P energy: -12.402
tors. eta vs tors. theta energy: -31.909
Dist. restrs. and SS energy: 10.352 (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: 10
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -347.134089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.134089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.420049 (E_RNA)
where:
Base-Base interactions energy: -214.772
where: short stacking energy: -95.801
Base-Backbone interact. energy: -0.942
local terms energy: -146.706138
where:
bonds (distance) C4'-P energy: -31.176
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -28.253
flat angles P-C4'-P energy: -20.930
tors. eta vs tors. theta energy: -33.313
Dist. restrs. and SS energy: 15.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -269.280544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.280544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.771910 (E_RNA)
where:
Base-Base interactions energy: -143.967
where: short stacking energy: -69.791
Base-Backbone interact. energy: -0.171
local terms energy: -141.634028
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -36.867
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -23.498
Dist. restrs. and SS energy: 16.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -226.443766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.443766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.582249 (E_RNA)
where:
Base-Base interactions energy: -141.131
where: short stacking energy: -81.937
Base-Backbone interact. energy: 3.421
local terms energy: -104.871915
where:
bonds (distance) C4'-P energy: -27.172
bonds (distance) P-C4' energy: -25.777
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -13.305
tors. eta vs tors. theta energy: -8.298
Dist. restrs. and SS energy: 16.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 73
Temperature: 1.300000
Total energy: -167.308444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.308444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.224764 (E_RNA)
where:
Base-Base interactions energy: -89.096
where: short stacking energy: -60.613
Base-Backbone interact. energy: -0.797
local terms energy: -92.332038
where:
bonds (distance) C4'-P energy: -15.091
bonds (distance) P-C4' energy: -34.185
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -12.374
tors. eta vs tors. theta energy: -3.321
Dist. restrs. and SS energy: 14.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -156.508798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.508798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.808657 (E_RNA)
where:
Base-Base interactions energy: -85.819
where: short stacking energy: -46.848
Base-Backbone interact. energy: -1.067
local terms energy: -88.922424
where:
bonds (distance) C4'-P energy: -35.076
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -27.102
flat angles P-C4'-P energy: -6.103
tors. eta vs tors. theta energy: 1.912
Dist. restrs. and SS energy: 19.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -499.539461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.539461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.116697 (E_RNA)
where:
Base-Base interactions energy: -331.443
where: short stacking energy: -136.881
Base-Backbone interact. energy: -2.760
local terms energy: -175.913849
where:
bonds (distance) C4'-P energy: -34.531
bonds (distance) P-C4' energy: -35.229
flat angles C4'-P-C4' energy: -34.910
flat angles P-C4'-P energy: -26.561
tors. eta vs tors. theta energy: -44.683
Dist. restrs. and SS energy: 10.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -472.844217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.844217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.787925 (E_RNA)
where:
Base-Base interactions energy: -330.577
where: short stacking energy: -144.979
Base-Backbone interact. energy: -1.107
local terms energy: -155.103536
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -36.799
flat angles P-C4'-P energy: -10.895
tors. eta vs tors. theta energy: -47.388
Dist. restrs. and SS energy: 13.944 (S_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: 1.000000
Total energy: -472.063717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.063717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.555526 (E_RNA)
where:
Base-Base interactions energy: -320.161
where: short stacking energy: -137.891
Base-Backbone interact. energy: -0.459
local terms energy: -158.935400
where:
bonds (distance) C4'-P energy: -31.427
bonds (distance) P-C4' energy: -31.060
flat angles C4'-P-C4' energy: -36.974
flat angles P-C4'-P energy: -16.628
tors. eta vs tors. theta energy: -42.845
Dist. restrs. and SS energy: 7.492 (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: 6
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -446.426141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.426141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.225385 (E_RNA)
where:
Base-Base interactions energy: -286.008
where: short stacking energy: -133.833
Base-Backbone interact. energy: -0.547
local terms energy: -167.669914
where:
bonds (distance) C4'-P energy: -33.779
bonds (distance) P-C4' energy: -35.667
flat angles C4'-P-C4' energy: -34.734
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -39.047
Dist. restrs. and SS energy: 7.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -329.461045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.461045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.419232 (E_RNA)
where:
Base-Base interactions energy: -207.406
where: short stacking energy: -79.976
Base-Backbone interact. energy: -0.638
local terms energy: -134.375294
where:
bonds (distance) C4'-P energy: -28.373
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -29.054
flat angles P-C4'-P energy: -14.124
tors. eta vs tors. theta energy: -31.019
Dist. restrs. and SS energy: 12.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -373.088296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.088296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.140952 (E_RNA)
where:
Base-Base interactions energy: -247.913
where: short stacking energy: -106.205
Base-Backbone interact. energy: -1.853
local terms energy: -139.405141
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -34.974
flat angles C4'-P-C4' energy: -27.399
flat angles P-C4'-P energy: -20.474
tors. eta vs tors. theta energy: -27.454
Dist. restrs. and SS energy: 15.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -312.637048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.637048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.815118 (E_RNA)
where:
Base-Base interactions energy: -206.659
where: short stacking energy: -96.276
Base-Backbone interact. energy: -1.041
local terms energy: -118.115021
where:
bonds (distance) C4'-P energy: -29.360
bonds (distance) P-C4' energy: -29.128
flat angles C4'-P-C4' energy: -22.713
flat angles P-C4'-P energy: -12.747
tors. eta vs tors. theta energy: -24.166
Dist. restrs. and SS energy: 13.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -249.682970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.682970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.277081 (E_RNA)
where:
Base-Base interactions energy: -160.280
where: short stacking energy: -73.742
Base-Backbone interact. energy: -1.472
local terms energy: -103.721885
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -26.808
flat angles C4'-P-C4' energy: -25.217
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -11.768
Dist. restrs. and SS energy: 15.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.197 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 74
Temperature: 1.300000
Total energy: -135.208013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.208013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.701544 (E_RNA)
where:
Base-Base interactions energy: -66.587
where: short stacking energy: -32.461
Base-Backbone interact. energy: -2.868
local terms energy: -83.246933
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -33.281
flat angles C4'-P-C4' energy: -14.824
flat angles P-C4'-P energy: -13.917
tors. eta vs tors. theta energy: 9.756
Dist. restrs. and SS energy: 17.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 74
Temperature: 1.350000
Total energy: -137.281535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.281535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.771250 (E_RNA)
where:
Base-Base interactions energy: -56.363
where: short stacking energy: -33.576
Base-Backbone interact. energy: -0.235
local terms energy: -99.172839
where:
bonds (distance) C4'-P energy: -28.950
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -25.201
flat angles P-C4'-P energy: -13.816
tors. eta vs tors. theta energy: 3.678
Dist. restrs. and SS energy: 18.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -501.079848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.079848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.359728 (E_RNA)
where:
Base-Base interactions energy: -347.266
where: short stacking energy: -151.890
Base-Backbone interact. energy: -0.925
local terms energy: -164.168593
where:
bonds (distance) C4'-P energy: -34.015
bonds (distance) P-C4' energy: -36.606
flat angles C4'-P-C4' energy: -26.270
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -45.827
Dist. restrs. and SS energy: 11.280 (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: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -469.057693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.057693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.944851 (E_RNA)
where:
Base-Base interactions energy: -320.557
where: short stacking energy: -140.499
Base-Backbone interact. energy: -1.099
local terms energy: -163.289191
where:
bonds (distance) C4'-P energy: -29.205
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -36.031
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -42.344
Dist. restrs. and SS energy: 15.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -482.517479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.517479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.391662 (E_RNA)
where:
Base-Base interactions energy: -319.957
where: short stacking energy: -149.252
Base-Backbone interact. energy: -0.731
local terms energy: -169.704174
where:
bonds (distance) C4'-P energy: -29.179
bonds (distance) P-C4' energy: -30.772
flat angles C4'-P-C4' energy: -40.880
flat angles P-C4'-P energy: -22.270
tors. eta vs tors. theta energy: -46.603
Dist. restrs. and SS energy: 7.874 (S_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: 75
Temperature: 1.050000
Total energy: -437.439716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.439716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.877449 (E_RNA)
where:
Base-Base interactions energy: -304.451
where: short stacking energy: -142.842
Base-Backbone interact. energy: -0.111
local terms energy: -154.315496
where:
bonds (distance) C4'-P energy: -34.202
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -14.748
tors. eta vs tors. theta energy: -43.242
Dist. restrs. and SS energy: 21.438 (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: 10
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -357.980911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.980911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.985307 (E_RNA)
where:
Base-Base interactions energy: -242.499
where: short stacking energy: -105.131
Base-Backbone interact. energy: -0.464
local terms energy: -129.022106
where:
bonds (distance) C4'-P energy: -19.522
bonds (distance) P-C4' energy: -34.835
flat angles C4'-P-C4' energy: -30.506
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -30.034
Dist. restrs. and SS energy: 14.004 (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: 75
Temperature: 1.150000
Total energy: -338.193187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.193187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.809669 (E_RNA)
where:
Base-Base interactions energy: -210.553
where: short stacking energy: -88.825
Base-Backbone interact. energy: -0.508
local terms energy: -132.791933
where:
bonds (distance) C4'-P energy: -29.545
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -28.172
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -24.622
Dist. restrs. and SS energy: 5.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -298.523358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.523358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.087538 (E_RNA)
where:
Base-Base interactions energy: -196.236
where: short stacking energy: -90.267
Base-Backbone interact. energy: -0.717
local terms energy: -116.134718
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -30.751
flat angles C4'-P-C4' energy: -21.719
flat angles P-C4'-P energy: -16.294
tors. eta vs tors. theta energy: -19.556
Dist. restrs. and SS energy: 14.564 (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: 9
=====================================
Write number: 75
Temperature: 1.250000
Total energy: -242.846157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.846157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.090137 (E_RNA)
where:
Base-Base interactions energy: -150.807
where: short stacking energy: -78.470
Base-Backbone interact. energy: -0.365
local terms energy: -104.917981
where:
bonds (distance) C4'-P energy: -24.796
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -30.150
flat angles P-C4'-P energy: -13.899
tors. eta vs tors. theta energy: -7.739
Dist. restrs. and SS energy: 13.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -147.215732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.215732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.305291 (E_RNA)
where:
Base-Base interactions energy: -66.002
where: short stacking energy: -34.230
Base-Backbone interact. energy: -1.206
local terms energy: -94.535052
where:
bonds (distance) C4'-P energy: -23.154
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -27.770
flat angles P-C4'-P energy: -17.820
tors. eta vs tors. theta energy: 2.330
Dist. restrs. and SS energy: 13.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -161.697836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.697836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.746883 (E_RNA)
where:
Base-Base interactions energy: -91.725
where: short stacking energy: -37.522
Base-Backbone interact. energy: 2.131
local terms energy: -85.153225
where:
bonds (distance) C4'-P energy: -20.795
bonds (distance) P-C4' energy: -32.060
flat angles C4'-P-C4' energy: -22.816
flat angles P-C4'-P energy: -9.762
tors. eta vs tors. theta energy: 0.280
Dist. restrs. and SS energy: 13.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 76
Temperature: 0.900000
Total energy: -530.134297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.134297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.458042 (E_RNA)
where:
Base-Base interactions energy: -370.970
where: short stacking energy: -153.101
Base-Backbone interact. energy: 0.416
local terms energy: -166.904017
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -36.373
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -50.485
Dist. restrs. and SS energy: 7.324 (S_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: 76
Temperature: 0.950000
Total energy: -480.251203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.251203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.953417 (E_RNA)
where:
Base-Base interactions energy: -322.333
where: short stacking energy: -128.455
Base-Backbone interact. energy: -0.262
local terms energy: -173.358608
where:
bonds (distance) C4'-P energy: -35.990
bonds (distance) P-C4' energy: -33.864
flat angles C4'-P-C4' energy: -35.892
flat angles P-C4'-P energy: -27.412
tors. eta vs tors. theta energy: -40.201
Dist. restrs. and SS energy: 15.702 (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: 6
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -462.978441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.978441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.002159 (E_RNA)
where:
Base-Base interactions energy: -325.995
where: short stacking energy: -142.009
Base-Backbone interact. energy: 0.877
local terms energy: -148.884265
where:
bonds (distance) C4'-P energy: -36.479
bonds (distance) P-C4' energy: -24.452
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: -43.305
Dist. restrs. and SS energy: 11.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 76
Temperature: 1.050000
Total energy: -417.552241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.552241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.231423 (E_RNA)
where:
Base-Base interactions energy: -280.380
where: short stacking energy: -129.978
Base-Backbone interact. energy: -0.132
local terms energy: -147.719122
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -32.013
flat angles P-C4'-P energy: -14.659
tors. eta vs tors. theta energy: -42.962
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: 10
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -347.224819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.224819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.902976 (E_RNA)
where:
Base-Base interactions energy: -200.911
where: short stacking energy: -103.435
Base-Backbone interact. energy: -0.222
local terms energy: -154.769484
where:
bonds (distance) C4'-P energy: -32.189
bonds (distance) P-C4' energy: -34.446
flat angles C4'-P-C4' energy: -34.641
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -36.393
Dist. restrs. and SS energy: 8.678 (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: 2
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -352.329473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.329473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.526306 (E_RNA)
where:
Base-Base interactions energy: -229.372
where: short stacking energy: -106.764
Base-Backbone interact. energy: -0.309
local terms energy: -135.845249
where:
bonds (distance) C4'-P energy: -29.740
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -31.966
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -31.741
Dist. restrs. and SS energy: 13.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -305.489864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.489864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.829755 (E_RNA)
where:
Base-Base interactions energy: -209.042
where: short stacking energy: -82.645
Base-Backbone interact. energy: -1.180
local terms energy: -109.607617
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -23.569
flat angles C4'-P-C4' energy: -29.129
flat angles P-C4'-P energy: -13.775
tors. eta vs tors. theta energy: -15.044
Dist. restrs. and SS energy: 14.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -215.546875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.546875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.444489 (E_RNA)
where:
Base-Base interactions energy: -111.843
where: short stacking energy: -56.116
Base-Backbone interact. energy: 0.025
local terms energy: -117.030918
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -13.048
tors. eta vs tors. theta energy: -12.394
Dist. restrs. and SS energy: 12.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.405 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 76
Temperature: 1.300000
Total energy: -162.141960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.141960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.775435 (E_RNA)
where:
Base-Base interactions energy: -80.284
where: short stacking energy: -45.702
Base-Backbone interact. energy: 0.196
local terms energy: -94.687358
where:
bonds (distance) C4'-P energy: -32.517
bonds (distance) P-C4' energy: -22.553
flat angles C4'-P-C4' energy: -24.261
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: -1.474
Dist. restrs. and SS energy: 12.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -125.453824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.453824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.700837 (E_RNA)
where:
Base-Base interactions energy: -57.360
where: short stacking energy: -41.639
Base-Backbone interact. energy: -0.132
local terms energy: -85.208618
where:
bonds (distance) C4'-P energy: -28.920
bonds (distance) P-C4' energy: -23.996
flat angles C4'-P-C4' energy: -22.480
flat angles P-C4'-P energy: -10.209
tors. eta vs tors. theta energy: 0.396
Dist. restrs. and SS energy: 17.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -526.562022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.562022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.893904 (E_RNA)
where:
Base-Base interactions energy: -361.741
where: short stacking energy: -143.312
Base-Backbone interact. energy: 0.486
local terms energy: -172.638832
where:
bonds (distance) C4'-P energy: -31.611
bonds (distance) P-C4' energy: -38.037
flat angles C4'-P-C4' energy: -29.712
flat angles P-C4'-P energy: -24.644
tors. eta vs tors. theta energy: -48.635
Dist. restrs. and SS energy: 7.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -494.028804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.028804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.176627 (E_RNA)
where:
Base-Base interactions energy: -326.184
where: short stacking energy: -150.888
Base-Backbone interact. energy: -0.461
local terms energy: -185.527592
where:
bonds (distance) C4'-P energy: -31.902
bonds (distance) P-C4' energy: -38.059
flat angles C4'-P-C4' energy: -40.177
flat angles P-C4'-P energy: -25.728
tors. eta vs tors. theta energy: -49.662
Dist. restrs. and SS energy: 17.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.996 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 77
Temperature: 1.000000
Total energy: -475.170048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.170048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.740375 (E_RNA)
where:
Base-Base interactions energy: -318.238
where: short stacking energy: -143.143
Base-Backbone interact. energy: 0.365
local terms energy: -171.868212
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -34.349
flat angles C4'-P-C4' energy: -36.168
flat angles P-C4'-P energy: -27.016
tors. eta vs tors. theta energy: -46.587
Dist. restrs. and SS energy: 14.570 (S_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: 77
Temperature: 1.050000
Total energy: -463.432975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.432975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.363435 (E_RNA)
where:
Base-Base interactions energy: -304.726
where: short stacking energy: -126.198
Base-Backbone interact. energy: -0.997
local terms energy: -165.640408
where:
bonds (distance) C4'-P energy: -35.166
bonds (distance) P-C4' energy: -29.379
flat angles C4'-P-C4' energy: -34.790
flat angles P-C4'-P energy: -22.790
tors. eta vs tors. theta energy: -43.516
Dist. restrs. and SS energy: 7.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -338.044925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.044925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.130804 (E_RNA)
where:
Base-Base interactions energy: -205.135
where: short stacking energy: -110.713
Base-Backbone interact. energy: -1.341
local terms energy: -147.654972
where:
bonds (distance) C4'-P energy: -32.510
bonds (distance) P-C4' energy: -32.359
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -21.716
tors. eta vs tors. theta energy: -26.898
Dist. restrs. and SS energy: 16.086 (S_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: 77
Temperature: 1.150000
Total energy: -354.143821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.143821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.407018 (E_RNA)
where:
Base-Base interactions energy: -243.121
where: short stacking energy: -106.235
Base-Backbone interact. energy: -0.294
local terms energy: -122.991776
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -26.635
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -21.384
Dist. restrs. and SS energy: 12.263 (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: 4
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -351.823966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.823966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.845403 (E_RNA)
where:
Base-Base interactions energy: -237.263
where: short stacking energy: -100.736
Base-Backbone interact. energy: 0.325
local terms energy: -129.729893
where:
bonds (distance) C4'-P energy: -32.310
bonds (distance) P-C4' energy: -29.687
flat angles C4'-P-C4' energy: -28.946
flat angles P-C4'-P energy: -12.816
tors. eta vs tors. theta energy: -25.972
Dist. restrs. and SS energy: 14.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -203.465591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.465591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.567719 (E_RNA)
where:
Base-Base interactions energy: -106.530
where: short stacking energy: -50.549
Base-Backbone interact. energy: 0.432
local terms energy: -115.470176
where:
bonds (distance) C4'-P energy: -32.261
bonds (distance) P-C4' energy: -32.080
flat angles C4'-P-C4' energy: -24.288
flat angles P-C4'-P energy: -18.656
tors. eta vs tors. theta energy: -8.185
Dist. restrs. and SS energy: 18.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 77
Temperature: 1.300000
Total energy: -162.966186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.966186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.808239 (E_RNA)
where:
Base-Base interactions energy: -80.710
where: short stacking energy: -55.452
Base-Backbone interact. energy: -0.565
local terms energy: -104.532426
where:
bonds (distance) C4'-P energy: -26.254
bonds (distance) P-C4' energy: -37.125
flat angles C4'-P-C4' energy: -18.533
flat angles P-C4'-P energy: -15.356
tors. eta vs tors. theta energy: -7.265
Dist. restrs. and SS energy: 22.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -179.564597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.564597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.317158 (E_RNA)
where:
Base-Base interactions energy: -104.672
where: short stacking energy: -59.974
Base-Backbone interact. energy: -0.172
local terms energy: -90.555538
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -36.396
flat angles C4'-P-C4' energy: -20.864
flat angles P-C4'-P energy: -3.881
tors. eta vs tors. theta energy: -1.817
Dist. restrs. and SS energy: 15.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -520.025988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.025988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.520871 (E_RNA)
where:
Base-Base interactions energy: -356.393
where: short stacking energy: -134.788
Base-Backbone interact. energy: -0.478
local terms energy: -170.649544
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -36.671
flat angles C4'-P-C4' energy: -31.688
flat angles P-C4'-P energy: -25.716
tors. eta vs tors. theta energy: -47.465
Dist. restrs. and SS energy: 7.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -479.001849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.001849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.715115 (E_RNA)
where:
Base-Base interactions energy: -329.807
where: short stacking energy: -148.440
Base-Backbone interact. energy: 0.483
local terms energy: -164.305991
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -37.062
flat angles C4'-P-C4' energy: -34.070
flat angles P-C4'-P energy: -18.921
tors. eta vs tors. theta energy: -47.226
Dist. restrs. and SS energy: 12.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -472.106244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.106244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.754803 (E_RNA)
where:
Base-Base interactions energy: -313.806
where: short stacking energy: -128.177
Base-Backbone interact. energy: -0.173
local terms energy: -163.776382
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -30.049
flat angles C4'-P-C4' energy: -37.230
flat angles P-C4'-P energy: -20.193
tors. eta vs tors. theta energy: -49.041
Dist. restrs. and SS energy: 5.649 (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: 6
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -457.819384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.819384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.694394 (E_RNA)
where:
Base-Base interactions energy: -311.222
where: short stacking energy: -144.486
Base-Backbone interact. energy: -0.779
local terms energy: -161.692969
where:
bonds (distance) C4'-P energy: -32.701
bonds (distance) P-C4' energy: -35.934
flat angles C4'-P-C4' energy: -33.793
flat angles P-C4'-P energy: -14.490
tors. eta vs tors. theta energy: -44.775
Dist. restrs. and SS energy: 15.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -361.575387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.575387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.840172 (E_RNA)
where:
Base-Base interactions energy: -245.320
where: short stacking energy: -100.652
Base-Backbone interact. energy: -0.302
local terms energy: -130.218894
where:
bonds (distance) C4'-P energy: -31.118
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -9.042
tors. eta vs tors. theta energy: -26.188
Dist. restrs. and SS energy: 14.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 78
Temperature: 1.150000
Total energy: -393.222454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.222454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.781819 (E_RNA)
where:
Base-Base interactions energy: -263.499
where: short stacking energy: -121.714
Base-Backbone interact. energy: -0.372
local terms energy: -142.911444
where:
bonds (distance) C4'-P energy: -25.381
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -34.773
flat angles P-C4'-P energy: -20.732
tors. eta vs tors. theta energy: -37.103
Dist. restrs. and SS energy: 13.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 78
Temperature: 1.200000
Total energy: -331.805558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.805558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.648641 (E_RNA)
where:
Base-Base interactions energy: -233.405
where: short stacking energy: -101.802
Base-Backbone interact. energy: 3.570
local terms energy: -123.007904
where:
bonds (distance) C4'-P energy: -22.358
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -19.105
tors. eta vs tors. theta energy: -23.373
Dist. restrs. and SS energy: 20.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -157.552299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.552299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.141359 (E_RNA)
where:
Base-Base interactions energy: -76.594
where: short stacking energy: -49.801
Base-Backbone interact. energy: 2.870
local terms energy: -95.416762
where:
bonds (distance) C4'-P energy: -35.780
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -13.052
flat angles P-C4'-P energy: -13.608
tors. eta vs tors. theta energy: -1.436
Dist. restrs. and SS energy: 11.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 78
Temperature: 1.300000
Total energy: -170.605466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.605466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.959265 (E_RNA)
where:
Base-Base interactions energy: -85.361
where: short stacking energy: -30.171
Base-Backbone interact. energy: 2.820
local terms energy: -97.833353
where:
bonds (distance) C4'-P energy: -32.443
bonds (distance) P-C4' energy: -32.002
flat angles C4'-P-C4' energy: -26.158
flat angles P-C4'-P energy: -12.775
tors. eta vs tors. theta energy: 5.544
Dist. restrs. and SS energy: 8.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.416 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -159.164122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.164122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.068715 (E_RNA)
where:
Base-Base interactions energy: -69.797
where: short stacking energy: -42.345
Base-Backbone interact. energy: 1.006
local terms energy: -107.277567
where:
bonds (distance) C4'-P energy: -30.535
bonds (distance) P-C4' energy: -35.033
flat angles C4'-P-C4' energy: -27.679
flat angles P-C4'-P energy: -20.073
tors. eta vs tors. theta energy: 6.042
Dist. restrs. and SS energy: 16.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -519.801544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.801544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.180295 (E_RNA)
where:
Base-Base interactions energy: -360.849
where: short stacking energy: -139.337
Base-Backbone interact. energy: -0.422
local terms energy: -165.909494
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -33.332
flat angles C4'-P-C4' energy: -33.155
flat angles P-C4'-P energy: -25.647
tors. eta vs tors. theta energy: -45.810
Dist. restrs. and SS energy: 7.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -487.337716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.337716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.540462 (E_RNA)
where:
Base-Base interactions energy: -314.958
where: short stacking energy: -146.961
Base-Backbone interact. energy: -0.303
local terms energy: -177.279294
where:
bonds (distance) C4'-P energy: -32.618
bonds (distance) P-C4' energy: -36.949
flat angles C4'-P-C4' energy: -37.859
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -49.444
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: 3, replica: 1
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -454.152981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.152981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.755123 (E_RNA)
where:
Base-Base interactions energy: -309.741
where: short stacking energy: -130.457
Base-Backbone interact. energy: -0.999
local terms energy: -155.014559
where:
bonds (distance) C4'-P energy: -22.776
bonds (distance) P-C4' energy: -34.753
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -20.391
tors. eta vs tors. theta energy: -42.682
Dist. restrs. and SS energy: 11.602 (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: 6
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -440.865753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.865753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.987842 (E_RNA)
where:
Base-Base interactions energy: -294.758
where: short stacking energy: -131.031
Base-Backbone interact. energy: 0.518
local terms energy: -159.748115
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -29.073
flat angles C4'-P-C4' energy: -38.132
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 13.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -375.809177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.809177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.619777 (E_RNA)
where:
Base-Base interactions energy: -246.929
where: short stacking energy: -113.009
Base-Backbone interact. energy: -0.091
local terms energy: -141.599901
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -35.934
flat angles C4'-P-C4' energy: -38.123
flat angles P-C4'-P energy: -8.940
tors. eta vs tors. theta energy: -29.670
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: 6, replica: 2
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -372.960501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.960501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.900830 (E_RNA)
where:
Base-Base interactions energy: -252.867
where: short stacking energy: -112.790
Base-Backbone interact. energy: 0.502
local terms energy: -133.838258
where:
bonds (distance) C4'-P energy: -23.169
bonds (distance) P-C4' energy: -21.052
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -25.227
tors. eta vs tors. theta energy: -33.396
Dist. restrs. and SS energy: 12.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -308.095864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.095864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.702537 (E_RNA)
where:
Base-Base interactions energy: -214.595
where: short stacking energy: -83.734
Base-Backbone interact. energy: 0.943
local terms energy: -109.567095
where:
bonds (distance) C4'-P energy: -23.735
bonds (distance) P-C4' energy: -30.999
flat angles C4'-P-C4' energy: -22.403
flat angles P-C4'-P energy: -21.699
tors. eta vs tors. theta energy: -10.731
Dist. restrs. and SS energy: 14.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -171.013036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.013036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.429245 (E_RNA)
where:
Base-Base interactions energy: -85.591
where: short stacking energy: -51.496
Base-Backbone interact. energy: 1.477
local terms energy: -104.315915
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -34.460
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -8.738
tors. eta vs tors. theta energy: -0.257
Dist. restrs. and SS energy: 17.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -164.002751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.002751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.811764 (E_RNA)
where:
Base-Base interactions energy: -65.692
where: short stacking energy: -36.460
Base-Backbone interact. energy: 0.347
local terms energy: -111.955321
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -23.710
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -5.975
Dist. restrs. and SS energy: 11.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.489 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 79
Temperature: 1.350000
Total energy: -164.751339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.751339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.563526 (E_RNA)
where:
Base-Base interactions energy: -86.778
where: short stacking energy: -40.525
Base-Backbone interact. energy: -1.085
local terms energy: -96.700481
where:
bonds (distance) C4'-P energy: -25.127
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -25.174
flat angles P-C4'-P energy: -14.615
tors. eta vs tors. theta energy: -4.404
Dist. restrs. and SS energy: 19.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -515.572368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.572368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.828074 (E_RNA)
where:
Base-Base interactions energy: -343.016
where: short stacking energy: -144.369
Base-Backbone interact. energy: -0.924
local terms energy: -179.887778
where:
bonds (distance) C4'-P energy: -35.631
bonds (distance) P-C4' energy: -39.326
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -23.028
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 8.256 (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: 7
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -482.016537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.016537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.832004 (E_RNA)
where:
Base-Base interactions energy: -316.738
where: short stacking energy: -136.155
Base-Backbone interact. energy: -0.537
local terms energy: -172.557228
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -41.276
flat angles C4'-P-C4' energy: -33.711
flat angles P-C4'-P energy: -22.062
tors. eta vs tors. theta energy: -46.484
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: 3, replica: 6
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -454.079573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.079573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.523867 (E_RNA)
where:
Base-Base interactions energy: -306.096
where: short stacking energy: -132.189
Base-Backbone interact. energy: -0.194
local terms energy: -156.233777
where:
bonds (distance) C4'-P energy: -31.242
bonds (distance) P-C4' energy: -33.151
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -38.455
Dist. restrs. and SS energy: 8.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -437.950750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.950750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.643916 (E_RNA)
where:
Base-Base interactions energy: -288.520
where: short stacking energy: -129.090
Base-Backbone interact. energy: -0.760
local terms energy: -162.364004
where:
bonds (distance) C4'-P energy: -29.549
bonds (distance) P-C4' energy: -35.427
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -47.699
Dist. restrs. and SS energy: 13.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -384.322722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.322722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.189179 (E_RNA)
where:
Base-Base interactions energy: -252.508
where: short stacking energy: -130.907
Base-Backbone interact. energy: -1.234
local terms energy: -148.447849
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -33.441
flat angles C4'-P-C4' energy: -30.502
flat angles P-C4'-P energy: -20.427
tors. eta vs tors. theta energy: -35.356
Dist. restrs. and SS energy: 17.866 (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: 10
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -327.464672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.464672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.028465 (E_RNA)
where:
Base-Base interactions energy: -211.483
where: short stacking energy: -83.548
Base-Backbone interact. energy: -1.867
local terms energy: -130.677962
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -27.725
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -26.135
Dist. restrs. and SS energy: 16.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -298.820162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.820162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.793976 (E_RNA)
where:
Base-Base interactions energy: -204.784
where: short stacking energy: -83.073
Base-Backbone interact. energy: -1.313
local terms energy: -109.864472
where:
bonds (distance) C4'-P energy: -22.209
bonds (distance) P-C4' energy: -32.416
flat angles C4'-P-C4' energy: -28.641
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -13.293
Dist. restrs. and SS energy: 16.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -153.895672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.895672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.152083 (E_RNA)
where:
Base-Base interactions energy: -76.456
where: short stacking energy: -63.438
Base-Backbone interact. energy: 0.290
local terms energy: -97.986075
where:
bonds (distance) C4'-P energy: -18.146
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -11.994
tors. eta vs tors. theta energy: -7.906
Dist. restrs. and SS energy: 20.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -160.304133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.304133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.696699 (E_RNA)
where:
Base-Base interactions energy: -80.650
where: short stacking energy: -37.187
Base-Backbone interact. energy: -2.092
local terms energy: -88.955082
where:
bonds (distance) C4'-P energy: -21.074
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -31.138
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: 4.348
Dist. restrs. and SS energy: 11.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 80
Temperature: 1.350000
Total energy: -141.411456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.411456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.517671 (E_RNA)
where:
Base-Base interactions energy: -53.627
where: short stacking energy: -39.610
Base-Backbone interact. energy: 1.230
local terms energy: -103.121486
where:
bonds (distance) C4'-P energy: -28.255
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -29.160
flat angles P-C4'-P energy: -17.799
tors. eta vs tors. theta energy: -0.742
Dist. restrs. and SS energy: 14.106 (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: 3
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -531.803729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.803729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.528203 (E_RNA)
where:
Base-Base interactions energy: -372.788
where: short stacking energy: -147.636
Base-Backbone interact. energy: -0.813
local terms energy: -167.926467
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -33.349
flat angles C4'-P-C4' energy: -36.171
flat angles P-C4'-P energy: -27.096
tors. eta vs tors. theta energy: -45.161
Dist. restrs. and SS energy: 9.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -476.107140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.107140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.049646 (E_RNA)
where:
Base-Base interactions energy: -322.790
where: short stacking energy: -152.045
Base-Backbone interact. energy: -0.499
local terms energy: -161.760501
where:
bonds (distance) C4'-P energy: -34.925
bonds (distance) P-C4' energy: -29.158
flat angles C4'-P-C4' energy: -36.498
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -43.350
Dist. restrs. and SS energy: 8.943 (S_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: 1.000000
Total energy: -472.239836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.239836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.029345 (E_RNA)
where:
Base-Base interactions energy: -314.287
where: short stacking energy: -138.097
Base-Backbone interact. energy: -0.452
local terms energy: -167.290287
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -38.356
flat angles P-C4'-P energy: -27.380
tors. eta vs tors. theta energy: -48.332
Dist. restrs. and SS energy: 9.790 (S_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: 81
Temperature: 1.050000
Total energy: -439.123261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.123261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.910873 (E_RNA)
where:
Base-Base interactions energy: -294.542
where: short stacking energy: -133.712
Base-Backbone interact. energy: -2.127
local terms energy: -156.242072
where:
bonds (distance) C4'-P energy: -30.772
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -37.714
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -38.304
Dist. restrs. and SS energy: 13.788 (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: 2
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -415.451606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.451606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.853220 (E_RNA)
where:
Base-Base interactions energy: -276.297
where: short stacking energy: -105.783
Base-Backbone interact. energy: -0.321
local terms energy: -145.235107
where:
bonds (distance) C4'-P energy: -34.063
bonds (distance) P-C4' energy: -29.469
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -17.318
tors. eta vs tors. theta energy: -31.739
Dist. restrs. and SS energy: 6.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -362.659748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.659748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.864235 (E_RNA)
where:
Base-Base interactions energy: -242.588
where: short stacking energy: -108.547
Base-Backbone interact. energy: -2.093
local terms energy: -134.183803
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -32.727
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -14.281
tors. eta vs tors. theta energy: -31.964
Dist. restrs. and SS energy: 16.204 (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: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -332.083218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.083218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.579112 (E_RNA)
where:
Base-Base interactions energy: -229.924
where: short stacking energy: -93.654
Base-Backbone interact. energy: -2.034
local terms energy: -117.416929
where:
bonds (distance) C4'-P energy: -21.276
bonds (distance) P-C4' energy: -28.760
flat angles C4'-P-C4' energy: -26.802
flat angles P-C4'-P energy: -21.890
tors. eta vs tors. theta energy: -18.689
Dist. restrs. and SS energy: 15.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.796 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -200.466042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.466042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.897569 (E_RNA)
where:
Base-Base interactions energy: -100.069
where: short stacking energy: -62.306
Base-Backbone interact. energy: -1.183
local terms energy: -113.927425
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -30.657
flat angles C4'-P-C4' energy: -23.584
flat angles P-C4'-P energy: -21.165
tors. eta vs tors. theta energy: -9.282
Dist. restrs. and SS energy: 13.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 81
Temperature: 1.300000
Total energy: -163.004894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.004894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.446994 (E_RNA)
where:
Base-Base interactions energy: -75.649
where: short stacking energy: -61.862
Base-Backbone interact. energy: -1.608
local terms energy: -98.778934
where:
bonds (distance) C4'-P energy: -26.890
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -23.631
flat angles P-C4'-P energy: -12.622
tors. eta vs tors. theta energy: -2.789
Dist. restrs. and SS energy: 12.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -153.818464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.818464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.538092 (E_RNA)
where:
Base-Base interactions energy: -58.065
where: short stacking energy: -50.164
Base-Backbone interact. energy: -0.724
local terms energy: -110.748948
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -32.020
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: 2.078
Dist. restrs. and SS energy: 15.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -528.646968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.646968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.109470 (E_RNA)
where:
Base-Base interactions energy: -361.718
where: short stacking energy: -132.318
Base-Backbone interact. energy: 0.660
local terms energy: -176.051346
where:
bonds (distance) C4'-P energy: -29.388
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -34.065
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -51.379
Dist. restrs. and SS energy: 8.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -483.265794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.265794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.187250 (E_RNA)
where:
Base-Base interactions energy: -325.885
where: short stacking energy: -149.214
Base-Backbone interact. energy: 0.182
local terms energy: -164.484437
where:
bonds (distance) C4'-P energy: -31.524
bonds (distance) P-C4' energy: -31.323
flat angles C4'-P-C4' energy: -35.321
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -45.853
Dist. restrs. and SS energy: 6.921 (S_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: 82
Temperature: 1.000000
Total energy: -458.646722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.646722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.489501 (E_RNA)
where:
Base-Base interactions energy: -308.506
where: short stacking energy: -136.489
Base-Backbone interact. energy: -1.440
local terms energy: -164.544039
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -32.891
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -24.704
tors. eta vs tors. theta energy: -40.240
Dist. restrs. and SS energy: 15.843 (S_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: 1.050000
Total energy: -422.484901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.484901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.950691 (E_RNA)
where:
Base-Base interactions energy: -281.045
where: short stacking energy: -128.281
Base-Backbone interact. energy: 0.483
local terms energy: -147.388519
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -24.299
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -40.082
Dist. restrs. and SS energy: 5.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -395.758314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.758314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.921392 (E_RNA)
where:
Base-Base interactions energy: -257.550
where: short stacking energy: -113.296
Base-Backbone interact. energy: -0.501
local terms energy: -153.870830
where:
bonds (distance) C4'-P energy: -31.861
bonds (distance) P-C4' energy: -38.863
flat angles C4'-P-C4' energy: -26.592
flat angles P-C4'-P energy: -18.423
tors. eta vs tors. theta energy: -38.131
Dist. restrs. and SS energy: 16.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 82
Temperature: 1.150000
Total energy: -382.987349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.987349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.069797 (E_RNA)
where:
Base-Base interactions energy: -244.953
where: short stacking energy: -106.521
Base-Backbone interact. energy: 1.917
local terms energy: -151.033686
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -37.421
flat angles C4'-P-C4' energy: -30.399
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -28.717
Dist. restrs. and SS energy: 11.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -312.844081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.844081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.962483 (E_RNA)
where:
Base-Base interactions energy: -215.209
where: short stacking energy: -78.174
Base-Backbone interact. energy: 0.340
local terms energy: -119.244683
where:
bonds (distance) C4'-P energy: -33.656
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -23.386
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -17.612
Dist. restrs. and SS energy: 21.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -184.597243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.597243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.952349 (E_RNA)
where:
Base-Base interactions energy: -91.853
where: short stacking energy: -66.111
Base-Backbone interact. energy: 0.373
local terms energy: -107.471650
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -26.265
flat angles P-C4'-P energy: -23.010
tors. eta vs tors. theta energy: -4.331
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: 9, replica: 5
=====================================
Write number: 82
Temperature: 1.300000
Total energy: -167.945708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.945708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.572063 (E_RNA)
where:
Base-Base interactions energy: -81.714
where: short stacking energy: -38.049
Base-Backbone interact. energy: 0.878
local terms energy: -96.909748
where:
bonds (distance) C4'-P energy: -21.270
bonds (distance) P-C4' energy: -34.568
flat angles C4'-P-C4' energy: -23.510
flat angles P-C4'-P energy: -19.127
tors. eta vs tors. theta energy: 1.565
Dist. restrs. and SS energy: 9.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 82
Temperature: 1.350000
Total energy: -139.574430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.574430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.591558 (E_RNA)
where:
Base-Base interactions energy: -47.298
where: short stacking energy: -40.454
Base-Backbone interact. energy: 2.469
local terms energy: -107.762159
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -26.527
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -10.155
tors. eta vs tors. theta energy: -7.134
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: 1, replica: 3
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -527.218564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.218564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.453317 (E_RNA)
where:
Base-Base interactions energy: -364.416
where: short stacking energy: -147.703
Base-Backbone interact. energy: -0.160
local terms energy: -169.876625
where:
bonds (distance) C4'-P energy: -29.238
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -39.218
flat angles P-C4'-P energy: -19.271
tors. eta vs tors. theta energy: -49.231
Dist. restrs. and SS energy: 7.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 6
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -483.125588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.125588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.717464 (E_RNA)
where:
Base-Base interactions energy: -318.041
where: short stacking energy: -139.683
Base-Backbone interact. energy: -0.121
local terms energy: -171.556339
where:
bonds (distance) C4'-P energy: -32.949
bonds (distance) P-C4' energy: -32.459
flat angles C4'-P-C4' energy: -39.298
flat angles P-C4'-P energy: -22.774
tors. eta vs tors. theta energy: -44.075
Dist. restrs. and SS energy: 6.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -473.580927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.580927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.953327 (E_RNA)
where:
Base-Base interactions energy: -327.991
where: short stacking energy: -141.983
Base-Backbone interact. energy: -0.340
local terms energy: -164.622533
where:
bonds (distance) C4'-P energy: -32.090
bonds (distance) P-C4' energy: -34.432
flat angles C4'-P-C4' energy: -35.048
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -40.131
Dist. restrs. and SS energy: 19.372 (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: 7
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -411.850731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.850731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.162746 (E_RNA)
where:
Base-Base interactions energy: -265.022
where: short stacking energy: -121.762
Base-Backbone interact. energy: -0.235
local terms energy: -153.904974
where:
bonds (distance) C4'-P energy: -30.362
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -32.551
flat angles P-C4'-P energy: -22.068
tors. eta vs tors. theta energy: -37.659
Dist. restrs. and SS energy: 7.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -385.300313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.300313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.200247 (E_RNA)
where:
Base-Base interactions energy: -254.265
where: short stacking energy: -97.138
Base-Backbone interact. energy: 0.677
local terms energy: -150.611867
where:
bonds (distance) C4'-P energy: -30.605
bonds (distance) P-C4' energy: -32.821
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -29.265
Dist. restrs. and SS energy: 18.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -401.531357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.531357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.204859 (E_RNA)
where:
Base-Base interactions energy: -263.826
where: short stacking energy: -112.380
Base-Backbone interact. energy: -0.534
local terms energy: -144.845132
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -25.516
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -25.462
tors. eta vs tors. theta energy: -36.052
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: 7, replica: 4
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -376.038000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.038000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.586291 (E_RNA)
where:
Base-Base interactions energy: -271.693
where: short stacking energy: -106.704
Base-Backbone interact. energy: 0.502
local terms energy: -120.766902
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -18.136
flat angles P-C4'-P energy: -17.592
tors. eta vs tors. theta energy: -25.257
Dist. restrs. and SS energy: 15.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.372 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -180.664148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.664148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.238006 (E_RNA)
where:
Base-Base interactions energy: -84.241
where: short stacking energy: -61.182
Base-Backbone interact. energy: -1.471
local terms energy: -110.526195
where:
bonds (distance) C4'-P energy: -26.742
bonds (distance) P-C4' energy: -26.115
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -5.252
Dist. restrs. and SS energy: 15.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 83
Temperature: 1.300000
Total energy: -170.206292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.206292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.306992 (E_RNA)
where:
Base-Base interactions energy: -83.862
where: short stacking energy: -46.197
Base-Backbone interact. energy: 1.487
local terms energy: -95.932707
where:
bonds (distance) C4'-P energy: -23.127
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -24.571
flat angles P-C4'-P energy: -17.136
tors. eta vs tors. theta energy: -2.515
Dist. restrs. and SS energy: 8.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -148.329926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.329926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.303640 (E_RNA)
where:
Base-Base interactions energy: -62.335
where: short stacking energy: -33.643
Base-Backbone interact. energy: -1.477
local terms energy: -93.491640
where:
bonds (distance) C4'-P energy: -32.525
bonds (distance) P-C4' energy: -25.240
flat angles C4'-P-C4' energy: -19.847
flat angles P-C4'-P energy: -17.724
tors. eta vs tors. theta energy: 1.843
Dist. restrs. and SS energy: 8.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -501.759208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.759208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.572297 (E_RNA)
where:
Base-Base interactions energy: -330.412
where: short stacking energy: -144.938
Base-Backbone interact. energy: 0.313
local terms energy: -180.473939
where:
bonds (distance) C4'-P energy: -37.559
bonds (distance) P-C4' energy: -35.394
flat angles C4'-P-C4' energy: -39.965
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -46.396
Dist. restrs. and SS energy: 8.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -504.209841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.209841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.087009 (E_RNA)
where:
Base-Base interactions energy: -358.285
where: short stacking energy: -133.719
Base-Backbone interact. energy: -1.059
local terms energy: -153.742820
where:
bonds (distance) C4'-P energy: -31.424
bonds (distance) P-C4' energy: -22.430
flat angles C4'-P-C4' energy: -37.049
flat angles P-C4'-P energy: -17.243
tors. eta vs tors. theta energy: -45.596
Dist. restrs. and SS energy: 8.877 (S_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: 84
Temperature: 1.000000
Total energy: -452.989675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.989675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.029500 (E_RNA)
where:
Base-Base interactions energy: -293.415
where: short stacking energy: -139.683
Base-Backbone interact. energy: -0.640
local terms energy: -164.974229
where:
bonds (distance) C4'-P energy: -35.213
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -19.945
tors. eta vs tors. theta energy: -42.522
Dist. restrs. and SS energy: 6.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -448.119738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.119738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.699153 (E_RNA)
where:
Base-Base interactions energy: -306.933
where: short stacking energy: -120.895
Base-Backbone interact. energy: -0.641
local terms energy: -153.124506
where:
bonds (distance) C4'-P energy: -30.534
bonds (distance) P-C4' energy: -37.776
flat angles C4'-P-C4' energy: -32.004
flat angles P-C4'-P energy: -15.200
tors. eta vs tors. theta energy: -37.611
Dist. restrs. and SS energy: 12.579 (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: 10
=====================================
Write number: 84
Temperature: 1.100000
Total energy: -387.291663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.291663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.895121 (E_RNA)
where:
Base-Base interactions energy: -250.201
where: short stacking energy: -103.436
Base-Backbone interact. energy: 1.808
local terms energy: -156.501998
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -36.795
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -37.593
Dist. restrs. and SS energy: 17.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -384.351134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.351134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.112287 (E_RNA)
where:
Base-Base interactions energy: -255.346
where: short stacking energy: -106.839
Base-Backbone interact. energy: -0.666
local terms energy: -136.100208
where:
bonds (distance) C4'-P energy: -25.583
bonds (distance) P-C4' energy: -24.496
flat angles C4'-P-C4' energy: -33.540
flat angles P-C4'-P energy: -16.606
tors. eta vs tors. theta energy: -35.874
Dist. restrs. and SS energy: 7.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -360.963662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.963662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.174198 (E_RNA)
where:
Base-Base interactions energy: -250.795
where: short stacking energy: -101.080
Base-Backbone interact. energy: -1.048
local terms energy: -126.253090
where:
bonds (distance) C4'-P energy: -22.383
bonds (distance) P-C4' energy: -33.051
flat angles C4'-P-C4' energy: -26.815
flat angles P-C4'-P energy: -23.298
tors. eta vs tors. theta energy: -20.705
Dist. restrs. and SS energy: 16.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.922 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 84
Temperature: 1.250000
Total energy: -179.994148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.994148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.302129 (E_RNA)
where:
Base-Base interactions energy: -93.335
where: short stacking energy: -55.078
Base-Backbone interact. energy: -0.286
local terms energy: -105.681593
where:
bonds (distance) C4'-P energy: -33.508
bonds (distance) P-C4' energy: -27.241
flat angles C4'-P-C4' energy: -24.374
flat angles P-C4'-P energy: -13.316
tors. eta vs tors. theta energy: -7.242
Dist. restrs. and SS energy: 19.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -243.049890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.049890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.873165 (E_RNA)
where:
Base-Base interactions energy: -135.490
where: short stacking energy: -66.796
Base-Backbone interact. energy: 0.156
local terms energy: -122.530798
where:
bonds (distance) C4'-P energy: -26.715
bonds (distance) P-C4' energy: -34.222
flat angles C4'-P-C4' energy: -24.436
flat angles P-C4'-P energy: -20.654
tors. eta vs tors. theta energy: -16.504
Dist. restrs. and SS energy: 13.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 84
Temperature: 1.350000
Total energy: -134.258300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.258300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.439536 (E_RNA)
where:
Base-Base interactions energy: -72.474
where: short stacking energy: -35.345
Base-Backbone interact. energy: -0.701
local terms energy: -75.716817
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -15.846
flat angles P-C4'-P energy: -9.523
tors. eta vs tors. theta energy: 5.686
Dist. restrs. and SS energy: 14.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 6
=====================================
Write number: 85
Temperature: 0.900000
Total energy: -499.998425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.998425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.265704 (E_RNA)
where:
Base-Base interactions energy: -325.132
where: short stacking energy: -152.090
Base-Backbone interact. energy: -0.627
local terms energy: -186.454109
where:
bonds (distance) C4'-P energy: -34.876
bonds (distance) P-C4' energy: -39.002
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -25.673
tors. eta vs tors. theta energy: -53.218
Dist. restrs. and SS energy: 11.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 85
Temperature: 0.950000
Total energy: -517.565652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.565652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.768363 (E_RNA)
where:
Base-Base interactions energy: -350.445
where: short stacking energy: -142.538
Base-Backbone interact. energy: -0.382
local terms energy: -173.941658
where:
bonds (distance) C4'-P energy: -34.360
bonds (distance) P-C4' energy: -36.788
flat angles C4'-P-C4' energy: -36.222
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -45.717
Dist. restrs. and SS energy: 7.203 (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: 85
Temperature: 1.000000
Total energy: -443.463332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.463332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.369631 (E_RNA)
where:
Base-Base interactions energy: -292.927
where: short stacking energy: -123.488
Base-Backbone interact. energy: -0.548
local terms energy: -160.895005
where:
bonds (distance) C4'-P energy: -32.401
bonds (distance) P-C4' energy: -34.124
flat angles C4'-P-C4' energy: -32.821
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -40.362
Dist. restrs. and SS energy: 10.906 (S_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: 85
Temperature: 1.050000
Total energy: -474.930852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.930852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.530005 (E_RNA)
where:
Base-Base interactions energy: -331.291
where: short stacking energy: -134.456
Base-Backbone interact. energy: -0.859
local terms energy: -154.379725
where:
bonds (distance) C4'-P energy: -25.756
bonds (distance) P-C4' energy: -29.994
flat angles C4'-P-C4' energy: -40.743
flat angles P-C4'-P energy: -16.901
tors. eta vs tors. theta energy: -40.984
Dist. restrs. and SS energy: 11.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -387.600774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.600774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.076710 (E_RNA)
where:
Base-Base interactions energy: -257.769
where: short stacking energy: -108.983
Base-Backbone interact. energy: -0.031
local terms energy: -145.933419
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -29.747
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -31.598
Dist. restrs. and SS energy: 15.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -365.761821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.761821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.537784 (E_RNA)
where:
Base-Base interactions energy: -238.695
where: short stacking energy: -91.151
Base-Backbone interact. energy: -2.123
local terms energy: -132.720209
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -31.762
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -23.209
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: 4
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -358.525448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.525448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.122252 (E_RNA)
where:
Base-Base interactions energy: -243.303
where: short stacking energy: -91.283
Base-Backbone interact. energy: -0.924
local terms energy: -130.894743
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -32.100
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -24.327
Dist. restrs. and SS energy: 16.597 (S_DIST_RNA)
chem. 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: 1.250000
Total energy: -288.534996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.534996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.585791 (E_RNA)
where:
Base-Base interactions energy: -169.027
where: short stacking energy: -90.904
Base-Backbone interact. energy: -0.653
local terms energy: -127.576254
where:
bonds (distance) C4'-P energy: -28.268
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -30.948
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -21.860
Dist. restrs. and SS energy: 8.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 85
Temperature: 1.300000
Total energy: -154.850994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.850994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.891493 (E_RNA)
where:
Base-Base interactions energy: -74.101
where: short stacking energy: -56.843
Base-Backbone interact. energy: -2.035
local terms energy: -89.755582
where:
bonds (distance) C4'-P energy: -17.983
bonds (distance) P-C4' energy: -34.917
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -6.808
tors. eta vs tors. theta energy: -4.271
Dist. restrs. and SS energy: 11.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 85
Temperature: 1.350000
Total energy: -138.919295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.919295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.870358 (E_RNA)
where:
Base-Base interactions energy: -62.528
where: short stacking energy: -34.775
Base-Backbone interact. energy: 2.049
local terms energy: -94.391162
where:
bonds (distance) C4'-P energy: -30.949
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -14.159
flat angles P-C4'-P energy: -13.657
tors. eta vs tors. theta energy: -5.055
Dist. restrs. and SS energy: 15.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -523.713882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.713882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.826653 (E_RNA)
where:
Base-Base interactions energy: -365.033
where: short stacking energy: -139.812
Base-Backbone interact. energy: -0.544
local terms energy: -165.249900
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -38.297
flat angles C4'-P-C4' energy: -34.164
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -45.771
Dist. restrs. and SS energy: 7.113 (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: 6
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -474.779279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.779279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.958757 (E_RNA)
where:
Base-Base interactions energy: -330.004
where: short stacking energy: -141.832
Base-Backbone interact. energy: -0.081
local terms energy: -155.873323
where:
bonds (distance) C4'-P energy: -28.787
bonds (distance) P-C4' energy: -36.749
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -41.401
Dist. restrs. and SS energy: 11.179 (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: 1
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -457.621950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.621950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.787527 (E_RNA)
where:
Base-Base interactions energy: -305.339
where: short stacking energy: -134.008
Base-Backbone interact. energy: -0.218
local terms energy: -161.360111
where:
bonds (distance) C4'-P energy: -30.231
bonds (distance) P-C4' energy: -35.999
flat angles C4'-P-C4' energy: -34.388
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 9.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -449.914768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.914768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.250056 (E_RNA)
where:
Base-Base interactions energy: -302.355
where: short stacking energy: -130.105
Base-Backbone interact. energy: -2.118
local terms energy: -152.777332
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -33.259
flat angles C4'-P-C4' energy: -33.258
flat angles P-C4'-P energy: -20.778
tors. eta vs tors. theta energy: -41.376
Dist. restrs. and SS energy: 7.335 (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: 2
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -416.854378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.854378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.734670 (E_RNA)
where:
Base-Base interactions energy: -272.209
where: short stacking energy: -117.357
Base-Backbone interact. energy: -0.119
local terms energy: -152.406752
where:
bonds (distance) C4'-P energy: -31.771
bonds (distance) P-C4' energy: -28.841
flat angles C4'-P-C4' energy: -35.652
flat angles P-C4'-P energy: -24.416
tors. eta vs tors. theta energy: -31.727
Dist. restrs. and SS energy: 7.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -383.779990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.779990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.065239 (E_RNA)
where:
Base-Base interactions energy: -261.866
where: short stacking energy: -118.420
Base-Backbone interact. energy: -0.593
local terms energy: -144.690257
where:
bonds (distance) C4'-P energy: -30.244
bonds (distance) P-C4' energy: -36.492
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -13.852
tors. eta vs tors. theta energy: -35.375
Dist. restrs. and SS energy: 23.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -281.010459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.010459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.535394 (E_RNA)
where:
Base-Base interactions energy: -162.160
where: short stacking energy: -91.365
Base-Backbone interact. energy: -0.289
local terms energy: -126.201659
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -22.564
flat angles C4'-P-C4' energy: -27.854
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -24.077
Dist. restrs. and SS energy: 6.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -292.984837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.984837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.932365 (E_RNA)
where:
Base-Base interactions energy: -192.245
where: short stacking energy: -78.303
Base-Backbone interact. energy: 0.166
local terms energy: -118.378590
where:
bonds (distance) C4'-P energy: -33.781
bonds (distance) P-C4' energy: -24.579
flat angles C4'-P-C4' energy: -30.433
flat angles P-C4'-P energy: -14.100
tors. eta vs tors. theta energy: -15.486
Dist. restrs. and SS energy: 16.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -152.669839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.669839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.839885 (E_RNA)
where:
Base-Base interactions energy: -69.387
where: short stacking energy: -47.131
Base-Backbone interact. energy: 0.292
local terms energy: -98.745280
where:
bonds (distance) C4'-P energy: -25.128
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -23.707
flat angles P-C4'-P energy: -12.798
tors. eta vs tors. theta energy: -5.746
Dist. restrs. and SS energy: 15.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 86
Temperature: 1.350000
Total energy: -157.411986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.411986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.105354 (E_RNA)
where:
Base-Base interactions energy: -65.411
where: short stacking energy: -42.466
Base-Backbone interact. energy: -0.507
local terms energy: -104.187738
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -35.881
flat angles C4'-P-C4' energy: -30.252
flat angles P-C4'-P energy: -18.197
tors. eta vs tors. theta energy: 4.391
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: 3
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -534.188158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.188158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.233709 (E_RNA)
where:
Base-Base interactions energy: -379.594
where: short stacking energy: -140.048
Base-Backbone interact. energy: 1.983
local terms energy: -164.622548
where:
bonds (distance) C4'-P energy: -33.930
bonds (distance) P-C4' energy: -33.462
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -26.046
tors. eta vs tors. theta energy: -39.408
Dist. restrs. and SS energy: 8.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -476.152187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.152187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.509057 (E_RNA)
where:
Base-Base interactions energy: -318.490
where: short stacking energy: -147.705
Base-Backbone interact. energy: -4.028
local terms energy: -166.383801
where:
bonds (distance) C4'-P energy: -29.601
bonds (distance) P-C4' energy: -33.834
flat angles C4'-P-C4' energy: -31.702
flat angles P-C4'-P energy: -25.886
tors. eta vs tors. theta energy: -45.360
Dist. restrs. and SS energy: 12.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 6
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -454.688692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.688692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.877922 (E_RNA)
where:
Base-Base interactions energy: -302.965
where: short stacking energy: -133.196
Base-Backbone interact. energy: -0.123
local terms energy: -166.789857
where:
bonds (distance) C4'-P energy: -32.835
bonds (distance) P-C4' energy: -28.853
flat angles C4'-P-C4' energy: -36.689
flat angles P-C4'-P energy: -20.369
tors. eta vs tors. theta energy: -48.045
Dist. restrs. and SS energy: 15.189 (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: 7
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -455.886584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.886584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.786328 (E_RNA)
where:
Base-Base interactions energy: -310.725
where: short stacking energy: -136.484
Base-Backbone interact. energy: -0.857
local terms energy: -153.203623
where:
bonds (distance) C4'-P energy: -35.041
bonds (distance) P-C4' energy: -28.528
flat angles C4'-P-C4' energy: -30.769
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -38.396
Dist. restrs. and SS energy: 8.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -389.375337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.375337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.748407 (E_RNA)
where:
Base-Base interactions energy: -257.572
where: short stacking energy: -107.850
Base-Backbone interact. energy: 0.944
local terms energy: -142.191164
where:
bonds (distance) C4'-P energy: -29.154
bonds (distance) P-C4' energy: -34.257
flat angles C4'-P-C4' energy: -32.771
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -26.486
Dist. restrs. and SS energy: 9.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -387.875821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.875821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.878942 (E_RNA)
where:
Base-Base interactions energy: -277.048
where: short stacking energy: -124.196
Base-Backbone interact. energy: -0.634
local terms energy: -127.329977
where:
bonds (distance) C4'-P energy: -20.298
bonds (distance) P-C4' energy: -28.250
flat angles C4'-P-C4' energy: -25.239
flat angles P-C4'-P energy: -17.421
tors. eta vs tors. theta energy: -36.122
Dist. restrs. and SS energy: 16.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -273.205604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.205604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.280377 (E_RNA)
where:
Base-Base interactions energy: -175.295
where: short stacking energy: -72.062
Base-Backbone interact. energy: 0.773
local terms energy: -109.758064
where:
bonds (distance) C4'-P energy: -26.346
bonds (distance) P-C4' energy: -26.367
flat angles C4'-P-C4' energy: -16.112
flat angles P-C4'-P energy: -21.389
tors. eta vs tors. theta energy: -19.543
Dist. restrs. and SS energy: 11.075 (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: 4
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -302.287872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.287872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.164436 (E_RNA)
where:
Base-Base interactions energy: -205.234
where: short stacking energy: -95.554
Base-Backbone interact. energy: -1.542
local terms energy: -118.388285
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -26.164
flat angles C4'-P-C4' energy: -25.906
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -13.882
Dist. restrs. and SS energy: 22.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 87
Temperature: 1.300000
Total energy: -187.738134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.738134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.489525 (E_RNA)
where:
Base-Base interactions energy: -105.843
where: short stacking energy: -52.139
Base-Backbone interact. energy: 1.193
local terms energy: -107.613445
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -30.823
flat angles C4'-P-C4' energy: -22.868
flat angles P-C4'-P energy: -18.328
tors. eta vs tors. theta energy: -8.762
Dist. restrs. and SS energy: 22.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.774 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 87
Temperature: 1.350000
Total energy: -142.599501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.599501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.413402 (E_RNA)
where:
Base-Base interactions energy: -49.314
where: short stacking energy: -33.519
Base-Backbone interact. energy: 0.333
local terms energy: -110.433019
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -33.960
flat angles C4'-P-C4' energy: -29.392
flat angles P-C4'-P energy: -18.804
tors. eta vs tors. theta energy: -1.985
Dist. restrs. and SS energy: 16.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -512.558550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.558550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.619307 (E_RNA)
where:
Base-Base interactions energy: -361.665
where: short stacking energy: -130.486
Base-Backbone interact. energy: -1.000
local terms energy: -157.954589
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -37.096
flat angles C4'-P-C4' energy: -27.802
flat angles P-C4'-P energy: -23.479
tors. eta vs tors. theta energy: -41.023
Dist. restrs. and SS energy: 8.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -479.024907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.024907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.431603 (E_RNA)
where:
Base-Base interactions energy: -330.575
where: short stacking energy: -152.620
Base-Backbone interact. energy: -4.113
local terms energy: -159.744052
where:
bonds (distance) C4'-P energy: -29.428
bonds (distance) P-C4' energy: -35.900
flat angles C4'-P-C4' energy: -29.769
flat angles P-C4'-P energy: -22.633
tors. eta vs tors. theta energy: -42.013
Dist. restrs. and SS energy: 15.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -438.353892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.353892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.729458 (E_RNA)
where:
Base-Base interactions energy: -285.447
where: short stacking energy: -136.272
Base-Backbone interact. energy: 0.003
local terms energy: -163.286421
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -37.091
flat angles P-C4'-P energy: -24.900
tors. eta vs tors. theta energy: -40.765
Dist. restrs. and SS energy: 10.376 (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: 6
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -433.313759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.313759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.389173 (E_RNA)
where:
Base-Base interactions energy: -291.506
where: short stacking energy: -119.766
Base-Backbone interact. energy: -0.321
local terms energy: -150.562065
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -29.730
flat angles C4'-P-C4' energy: -32.883
flat angles P-C4'-P energy: -24.692
tors. eta vs tors. theta energy: -39.000
Dist. restrs. and SS energy: 9.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -348.989442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.989442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.099651 (E_RNA)
where:
Base-Base interactions energy: -222.136
where: short stacking energy: -99.028
Base-Backbone interact. energy: 0.251
local terms energy: -132.412339
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -27.604
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -28.188
Dist. restrs. and SS energy: 5.110 (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: 10
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -362.747242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.747242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.526448 (E_RNA)
where:
Base-Base interactions energy: -255.215
where: short stacking energy: -91.020
Base-Backbone interact. energy: -1.452
local terms energy: -122.860318
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -32.152
flat angles C4'-P-C4' energy: -28.701
flat angles P-C4'-P energy: -13.680
tors. eta vs tors. theta energy: -22.458
Dist. restrs. and SS energy: 16.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -323.694545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.694545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.759878 (E_RNA)
where:
Base-Base interactions energy: -216.377
where: short stacking energy: -93.126
Base-Backbone interact. energy: -0.534
local terms energy: -126.848794
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -14.948
Dist. restrs. and SS energy: 20.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -302.038259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.038259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.162555 (E_RNA)
where:
Base-Base interactions energy: -178.180
where: short stacking energy: -91.017
Base-Backbone interact. energy: 0.506
local terms energy: -132.488514
where:
bonds (distance) C4'-P energy: -28.524
bonds (distance) P-C4' energy: -30.101
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -23.170
tors. eta vs tors. theta energy: -22.745
Dist. restrs. and SS energy: 8.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 88
Temperature: 1.300000
Total energy: -169.123017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.123017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.479543 (E_RNA)
where:
Base-Base interactions energy: -77.258
where: short stacking energy: -54.770
Base-Backbone interact. energy: -0.636
local terms energy: -106.585708
where:
bonds (distance) C4'-P energy: -22.135
bonds (distance) P-C4' energy: -25.324
flat angles C4'-P-C4' energy: -36.261
flat angles P-C4'-P energy: -15.856
tors. eta vs tors. theta energy: -7.010
Dist. restrs. and SS energy: 15.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 88
Temperature: 1.350000
Total energy: -196.641856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.641856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.883742 (E_RNA)
where:
Base-Base interactions energy: -119.187
where: short stacking energy: -75.346
Base-Backbone interact. energy: -1.377
local terms energy: -94.320031
where:
bonds (distance) C4'-P energy: -31.264
bonds (distance) P-C4' energy: -26.092
flat angles C4'-P-C4' energy: -26.221
flat angles P-C4'-P energy: -9.532
tors. eta vs tors. theta energy: -1.211
Dist. restrs. and SS energy: 18.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -527.815662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.815662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.696001 (E_RNA)
where:
Base-Base interactions energy: -365.340
where: short stacking energy: -139.613
Base-Backbone interact. energy: -0.408
local terms energy: -170.948558
where:
bonds (distance) C4'-P energy: -33.106
bonds (distance) P-C4' energy: -35.173
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -44.644
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: 2, replica: 1
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -473.444275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.444275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.133540 (E_RNA)
where:
Base-Base interactions energy: -327.577
where: short stacking energy: -139.551
Base-Backbone interact. energy: -3.526
local terms energy: -157.030048
where:
bonds (distance) C4'-P energy: -33.928
bonds (distance) P-C4' energy: -26.685
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -25.311
tors. eta vs tors. theta energy: -39.805
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: 3, replica: 7
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -434.825372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.825372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.207101 (E_RNA)
where:
Base-Base interactions energy: -286.706
where: short stacking energy: -130.175
Base-Backbone interact. energy: -1.370
local terms energy: -153.131413
where:
bonds (distance) C4'-P energy: -17.941
bonds (distance) P-C4' energy: -38.210
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -43.415
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: 4, replica: 6
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -433.946502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.946502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.487290 (E_RNA)
where:
Base-Base interactions energy: -297.640
where: short stacking energy: -121.212
Base-Backbone interact. energy: -2.315
local terms energy: -143.532042
where:
bonds (distance) C4'-P energy: -22.733
bonds (distance) P-C4' energy: -36.389
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -16.214
tors. eta vs tors. theta energy: -34.547
Dist. restrs. and SS energy: 9.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -402.999028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.999028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.517852 (E_RNA)
where:
Base-Base interactions energy: -270.324
where: short stacking energy: -108.154
Base-Backbone interact. energy: 1.811
local terms energy: -146.004846
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -26.911
flat angles C4'-P-C4' energy: -35.301
flat angles P-C4'-P energy: -25.734
tors. eta vs tors. theta energy: -32.915
Dist. restrs. and SS energy: 11.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -335.195205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.195205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.890753 (E_RNA)
where:
Base-Base interactions energy: -218.576
where: short stacking energy: -97.870
Base-Backbone interact. energy: -1.493
local terms energy: -131.822123
where:
bonds (distance) C4'-P energy: -33.458
bonds (distance) P-C4' energy: -32.839
flat angles C4'-P-C4' energy: -29.760
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -17.839
Dist. restrs. and SS energy: 16.696 (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: 10
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -340.750541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.750541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.771653 (E_RNA)
where:
Base-Base interactions energy: -207.901
where: short stacking energy: -84.996
Base-Backbone interact. energy: -0.854
local terms energy: -148.016374
where:
bonds (distance) C4'-P energy: -35.831
bonds (distance) P-C4' energy: -37.054
flat angles C4'-P-C4' energy: -28.382
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -27.853
Dist. restrs. and SS energy: 16.021 (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: 8
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -297.434905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.434905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.025829 (E_RNA)
where:
Base-Base interactions energy: -185.579
where: short stacking energy: -84.780
Base-Backbone interact. energy: 0.636
local terms energy: -122.082751
where:
bonds (distance) C4'-P energy: -30.853
bonds (distance) P-C4' energy: -27.763
flat angles C4'-P-C4' energy: -29.294
flat angles P-C4'-P energy: -10.994
tors. eta vs tors. theta energy: -23.178
Dist. restrs. and SS energy: 9.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 89
Temperature: 1.300000
Total energy: -156.292640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.292640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.915072 (E_RNA)
where:
Base-Base interactions energy: -87.546
where: short stacking energy: -37.450
Base-Backbone interact. energy: -0.594
local terms energy: -90.775300
where:
bonds (distance) C4'-P energy: -32.117
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -20.301
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: 9.519
Dist. restrs. and SS energy: 22.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -153.395849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.395849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.111157 (E_RNA)
where:
Base-Base interactions energy: -76.567
where: short stacking energy: -43.259
Base-Backbone interact. energy: -1.494
local terms energy: -94.783424
where:
bonds (distance) C4'-P energy: -33.172
bonds (distance) P-C4' energy: -23.321
flat angles C4'-P-C4' energy: -26.854
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: 2.711
Dist. restrs. and SS energy: 18.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -500.013599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.013599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.992652 (E_RNA)
where:
Base-Base interactions energy: -339.442
where: short stacking energy: -145.868
Base-Backbone interact. energy: -0.443
local terms energy: -170.108541
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -37.898
flat angles C4'-P-C4' energy: -36.656
flat angles P-C4'-P energy: -20.763
tors. eta vs tors. theta energy: -44.758
Dist. restrs. and SS energy: 9.979 (S_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: 90
Temperature: 0.950000
Total energy: -464.145178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.145178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.013231 (E_RNA)
where:
Base-Base interactions energy: -314.059
where: short stacking energy: -139.045
Base-Backbone interact. energy: -1.205
local terms energy: -158.748461
where:
bonds (distance) C4'-P energy: -32.455
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -35.228
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -41.698
Dist. restrs. and SS energy: 9.868 (S_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: 90
Temperature: 1.000000
Total energy: -466.592365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.592365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.865271 (E_RNA)
where:
Base-Base interactions energy: -309.576
where: short stacking energy: -138.740
Base-Backbone interact. energy: -0.093
local terms energy: -164.196021
where:
bonds (distance) C4'-P energy: -32.640
bonds (distance) P-C4' energy: -38.587
flat angles C4'-P-C4' energy: -34.568
flat angles P-C4'-P energy: -14.300
tors. eta vs tors. theta energy: -44.101
Dist. restrs. and SS energy: 7.273 (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: 6
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -429.034316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.034316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.075529 (E_RNA)
where:
Base-Base interactions energy: -280.991
where: short stacking energy: -119.650
Base-Backbone interact. energy: -1.151
local terms energy: -159.631298
where:
bonds (distance) C4'-P energy: -30.973
bonds (distance) P-C4' energy: -37.409
flat angles C4'-P-C4' energy: -32.479
flat angles P-C4'-P energy: -25.464
tors. eta vs tors. theta energy: -33.306
Dist. restrs. and SS energy: 12.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -412.752846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.752846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.005574 (E_RNA)
where:
Base-Base interactions energy: -272.761
where: short stacking energy: -127.020
Base-Backbone interact. energy: -1.537
local terms energy: -146.707668
where:
bonds (distance) C4'-P energy: -34.156
bonds (distance) P-C4' energy: -28.417
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -35.169
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: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -327.611520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.611520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.636498 (E_RNA)
where:
Base-Base interactions energy: -205.267
where: short stacking energy: -89.262
Base-Backbone interact. energy: -0.854
local terms energy: -139.515236
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -27.785
flat angles C4'-P-C4' energy: -36.000
flat angles P-C4'-P energy: -23.692
tors. eta vs tors. theta energy: -20.933
Dist. restrs. and SS energy: 18.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -357.806490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.806490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.077014 (E_RNA)
where:
Base-Base interactions energy: -225.136
where: short stacking energy: -104.579
Base-Backbone interact. energy: -0.218
local terms energy: -150.723765
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -39.627
flat angles C4'-P-C4' energy: -34.991
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -27.319
Dist. restrs. and SS energy: 18.271 (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: 90
Temperature: 1.250000
Total energy: -285.166086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.166086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.438087 (E_RNA)
where:
Base-Base interactions energy: -183.164
where: short stacking energy: -79.671
Base-Backbone interact. energy: 0.298
local terms energy: -113.571525
where:
bonds (distance) C4'-P energy: -31.323
bonds (distance) P-C4' energy: -23.561
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -20.956
tors. eta vs tors. theta energy: -20.704
Dist. restrs. and SS energy: 11.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 90
Temperature: 1.300000
Total energy: -160.065552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.065552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.055388 (E_RNA)
where:
Base-Base interactions energy: -77.076
where: short stacking energy: -41.111
Base-Backbone interact. energy: -2.426
local terms energy: -93.553788
where:
bonds (distance) C4'-P energy: -27.326
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -20.243
flat angles P-C4'-P energy: -15.097
tors. eta vs tors. theta energy: 2.367
Dist. restrs. and SS energy: 12.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -169.074830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.074830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.632557 (E_RNA)
where:
Base-Base interactions energy: -83.900
where: short stacking energy: -54.225
Base-Backbone interact. energy: 0.548
local terms energy: -97.280414
where:
bonds (distance) C4'-P energy: -29.930
bonds (distance) P-C4' energy: -34.610
flat angles C4'-P-C4' energy: -26.040
flat angles P-C4'-P energy: -7.309
tors. eta vs tors. theta energy: 0.608
Dist. restrs. and SS energy: 11.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -525.117037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.117037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.031504 (E_RNA)
where:
Base-Base interactions energy: -364.868
where: short stacking energy: -148.614
Base-Backbone interact. energy: -0.617
local terms energy: -170.546609
where:
bonds (distance) C4'-P energy: -32.529
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -37.070
flat angles P-C4'-P energy: -25.423
tors. eta vs tors. theta energy: -47.526
Dist. restrs. and SS energy: 10.914 (S_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: 91
Temperature: 0.950000
Total energy: -463.241929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.241929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.657579 (E_RNA)
where:
Base-Base interactions energy: -312.806
where: short stacking energy: -117.375
Base-Backbone interact. energy: -0.589
local terms energy: -160.262845
where:
bonds (distance) C4'-P energy: -37.009
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -28.756
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -41.624
Dist. restrs. and SS energy: 10.416 (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: 7
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -453.357218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.357218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.768526 (E_RNA)
where:
Base-Base interactions energy: -292.975
where: short stacking energy: -126.652
Base-Backbone interact. energy: -2.035
local terms energy: -164.758617
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -33.969
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -46.925
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: 4, replica: 2
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -425.582755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.582755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.335372 (E_RNA)
where:
Base-Base interactions energy: -279.825
where: short stacking energy: -120.365
Base-Backbone interact. energy: 5.860
local terms energy: -159.370657
where:
bonds (distance) C4'-P energy: -24.815
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -40.383
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -40.077
Dist. restrs. and SS energy: 7.753 (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: 91
Temperature: 1.100000
Total energy: -406.252708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.252708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.215212 (E_RNA)
where:
Base-Base interactions energy: -276.997
where: short stacking energy: -120.218
Base-Backbone interact. energy: -0.391
local terms energy: -137.827314
where:
bonds (distance) C4'-P energy: -29.579
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -34.153
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -33.157
Dist. restrs. and SS energy: 8.963 (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: 10
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -339.763109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.763109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.630514 (E_RNA)
where:
Base-Base interactions energy: -229.028
where: short stacking energy: -89.922
Base-Backbone interact. energy: -0.208
local terms energy: -130.148794
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -32.064
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -16.869
Dist. restrs. and SS energy: 18.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -334.803246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.803246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.284087 (E_RNA)
where:
Base-Base interactions energy: -218.175
where: short stacking energy: -82.474
Base-Backbone interact. energy: -0.397
local terms energy: -129.711880
where:
bonds (distance) C4'-P energy: -39.589
bonds (distance) P-C4' energy: -28.467
flat angles C4'-P-C4' energy: -25.402
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -15.464
Dist. restrs. and SS energy: 13.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -300.520932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.520932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.175070 (E_RNA)
where:
Base-Base interactions energy: -190.894
where: short stacking energy: -86.948
Base-Backbone interact. energy: -0.883
local terms energy: -120.397277
where:
bonds (distance) C4'-P energy: -28.445
bonds (distance) P-C4' energy: -25.136
flat angles C4'-P-C4' energy: -24.025
flat angles P-C4'-P energy: -25.239
tors. eta vs tors. theta energy: -17.551
Dist. restrs. and SS energy: 11.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -149.973384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.973384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.983090 (E_RNA)
where:
Base-Base interactions energy: -60.905
where: short stacking energy: -50.152
Base-Backbone interact. energy: -0.941
local terms energy: -110.137206
where:
bonds (distance) C4'-P energy: -28.045
bonds (distance) P-C4' energy: -29.951
flat angles C4'-P-C4' energy: -33.607
flat angles P-C4'-P energy: -18.673
tors. eta vs tors. theta energy: 0.139
Dist. restrs. and SS energy: 22.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 91
Temperature: 1.350000
Total energy: -133.769294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.769294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.430509 (E_RNA)
where:
Base-Base interactions energy: -80.978
where: short stacking energy: -31.551
Base-Backbone interact. energy: 2.049
local terms energy: -69.501700
where:
bonds (distance) C4'-P energy: -23.305
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -16.429
flat angles P-C4'-P energy: -14.000
tors. eta vs tors. theta energy: 12.076
Dist. restrs. and SS energy: 14.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -511.692685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.692685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.108340 (E_RNA)
where:
Base-Base interactions energy: -359.951
where: short stacking energy: -140.017
Base-Backbone interact. energy: -0.064
local terms energy: -164.093277
where:
bonds (distance) C4'-P energy: -33.138
bonds (distance) P-C4' energy: -35.293
flat angles C4'-P-C4' energy: -24.258
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -49.659
Dist. restrs. and SS energy: 12.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -462.415252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.415252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.970739 (E_RNA)
where:
Base-Base interactions energy: -313.986
where: short stacking energy: -140.616
Base-Backbone interact. energy: 0.084
local terms energy: -162.067961
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -36.672
flat angles P-C4'-P energy: -27.219
tors. eta vs tors. theta energy: -41.592
Dist. restrs. and SS energy: 13.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -451.564654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.564654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.749340 (E_RNA)
where:
Base-Base interactions energy: -291.726
where: short stacking energy: -141.859
Base-Backbone interact. energy: -0.283
local terms energy: -170.741018
where:
bonds (distance) C4'-P energy: -32.593
bonds (distance) P-C4' energy: -39.373
flat angles C4'-P-C4' energy: -26.397
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -47.895
Dist. restrs. and SS energy: 11.185 (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: 2
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -430.545433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.545433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.104721 (E_RNA)
where:
Base-Base interactions energy: -280.409
where: short stacking energy: -116.541
Base-Backbone interact. energy: 0.409
local terms energy: -158.237200
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -37.121
flat angles C4'-P-C4' energy: -34.836
flat angles P-C4'-P energy: -22.733
tors. eta vs tors. theta energy: -34.922
Dist. restrs. and SS energy: 7.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -397.278432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.278432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.058468 (E_RNA)
where:
Base-Base interactions energy: -271.200
where: short stacking energy: -105.257
Base-Backbone interact. energy: 2.888
local terms energy: -135.746709
where:
bonds (distance) C4'-P energy: -21.150
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -16.176
tors. eta vs tors. theta energy: -30.992
Dist. restrs. and SS energy: 6.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -342.555235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.555235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.837503 (E_RNA)
where:
Base-Base interactions energy: -230.814
where: short stacking energy: -97.292
Base-Backbone interact. energy: 1.542
local terms energy: -134.565469
where:
bonds (distance) C4'-P energy: -30.421
bonds (distance) P-C4' energy: -27.786
flat angles C4'-P-C4' energy: -29.172
flat angles P-C4'-P energy: -17.292
tors. eta vs tors. theta energy: -29.895
Dist. restrs. and SS energy: 21.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -314.062274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.062274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.021375 (E_RNA)
where:
Base-Base interactions energy: -213.705
where: short stacking energy: -95.767
Base-Backbone interact. energy: 0.140
local terms energy: -115.456718
where:
bonds (distance) C4'-P energy: -26.924
bonds (distance) P-C4' energy: -31.204
flat angles C4'-P-C4' energy: -22.852
flat angles P-C4'-P energy: -13.909
tors. eta vs tors. theta energy: -20.568
Dist. restrs. and SS energy: 14.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -252.046044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.046044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.171753 (E_RNA)
where:
Base-Base interactions energy: -158.696
where: short stacking energy: -80.648
Base-Backbone interact. energy: 0.846
local terms energy: -107.322292
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -21.043
flat angles C4'-P-C4' energy: -30.544
flat angles P-C4'-P energy: -12.458
tors. eta vs tors. theta energy: -15.040
Dist. restrs. and SS energy: 13.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 92
Temperature: 1.300000
Total energy: -164.630009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.630009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.053784 (E_RNA)
where:
Base-Base interactions energy: -74.833
where: short stacking energy: -59.154
Base-Backbone interact. energy: -0.812
local terms energy: -105.408619
where:
bonds (distance) C4'-P energy: -21.354
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -15.121
tors. eta vs tors. theta energy: -5.824
Dist. restrs. and SS energy: 16.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 92
Temperature: 1.350000
Total energy: -174.928929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.928929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.312841 (E_RNA)
where:
Base-Base interactions energy: -75.938
where: short stacking energy: -46.242
Base-Backbone interact. energy: -0.449
local terms energy: -107.926025
where:
bonds (distance) C4'-P energy: -27.719
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -32.219
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: 0.701
Dist. restrs. and SS energy: 9.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -512.392751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.392751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.190178 (E_RNA)
where:
Base-Base interactions energy: -364.440
where: short stacking energy: -150.055
Base-Backbone interact. energy: 1.535
local terms energy: -161.284738
where:
bonds (distance) C4'-P energy: -24.431
bonds (distance) P-C4' energy: -31.995
flat angles C4'-P-C4' energy: -37.980
flat angles P-C4'-P energy: -18.743
tors. eta vs tors. theta energy: -48.136
Dist. restrs. and SS energy: 11.797 (S_DIST_RNA)
chem. 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: 0.950000
Total energy: -486.813139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.813139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.974606 (E_RNA)
where:
Base-Base interactions energy: -324.494
where: short stacking energy: -158.201
Base-Backbone interact. energy: 0.446
local terms energy: -172.926301
where:
bonds (distance) C4'-P energy: -31.684
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -37.058
flat angles P-C4'-P energy: -23.044
tors. eta vs tors. theta energy: -50.062
Dist. restrs. and SS energy: 10.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -462.163761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.163761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.347192 (E_RNA)
where:
Base-Base interactions energy: -309.982
where: short stacking energy: -138.805
Base-Backbone interact. energy: -0.830
local terms energy: -166.535576
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -36.947
flat angles C4'-P-C4' energy: -36.920
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -44.858
Dist. restrs. and SS energy: 15.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -416.540877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.540877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.637530 (E_RNA)
where:
Base-Base interactions energy: -272.545
where: short stacking energy: -112.471
Base-Backbone interact. energy: 0.380
local terms energy: -149.472657
where:
bonds (distance) C4'-P energy: -32.590
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -28.444
flat angles P-C4'-P energy: -18.229
tors. eta vs tors. theta energy: -36.443
Dist. restrs. and SS energy: 5.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -369.395633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.395633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.950317 (E_RNA)
where:
Base-Base interactions energy: -239.589
where: short stacking energy: -100.698
Base-Backbone interact. energy: -0.501
local terms energy: -138.971655
where:
bonds (distance) C4'-P energy: -35.253
bonds (distance) P-C4' energy: -30.231
flat angles C4'-P-C4' energy: -29.314
flat angles P-C4'-P energy: -15.791
tors. eta vs tors. theta energy: -28.382
Dist. restrs. and SS energy: 9.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -366.334378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.334378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.684134 (E_RNA)
where:
Base-Base interactions energy: -254.872
where: short stacking energy: -89.326
Base-Backbone interact. energy: -0.650
local terms energy: -132.460178
where:
bonds (distance) C4'-P energy: -30.587
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -28.159
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -23.506
Dist. restrs. and SS energy: 21.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -297.661373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.661373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.911828 (E_RNA)
where:
Base-Base interactions energy: -183.696
where: short stacking energy: -67.306
Base-Backbone interact. energy: 0.208
local terms energy: -133.424495
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -38.808
flat angles C4'-P-C4' energy: -25.188
flat angles P-C4'-P energy: -27.097
tors. eta vs tors. theta energy: -14.119
Dist. restrs. and SS energy: 19.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -276.371925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.371925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.557681 (E_RNA)
where:
Base-Base interactions energy: -175.348
where: short stacking energy: -81.950
Base-Backbone interact. energy: -0.609
local terms energy: -112.600559
where:
bonds (distance) C4'-P energy: -29.388
bonds (distance) P-C4' energy: -33.074
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -17.146
tors. eta vs tors. theta energy: -5.870
Dist. restrs. and SS energy: 12.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 93
Temperature: 1.300000
Total energy: -178.995304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.995304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.236501 (E_RNA)
where:
Base-Base interactions energy: -102.947
where: short stacking energy: -68.078
Base-Backbone interact. energy: -0.772
local terms energy: -101.517431
where:
bonds (distance) C4'-P energy: -32.891
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -20.534
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -0.629
Dist. restrs. and SS energy: 26.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 93
Temperature: 1.350000
Total energy: -173.041435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.041435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.938210 (E_RNA)
where:
Base-Base interactions energy: -95.862
where: short stacking energy: -50.180
Base-Backbone interact. energy: 0.411
local terms energy: -92.487770
where:
bonds (distance) C4'-P energy: -17.219
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -23.594
flat angles P-C4'-P energy: -22.135
tors. eta vs tors. theta energy: 0.129
Dist. restrs. and SS energy: 14.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -505.757313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.757313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.285336 (E_RNA)
where:
Base-Base interactions energy: -351.679
where: short stacking energy: -141.530
Base-Backbone interact. energy: -0.456
local terms energy: -167.150261
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -36.590
flat angles C4'-P-C4' energy: -36.151
flat angles P-C4'-P energy: -24.465
tors. eta vs tors. theta energy: -42.092
Dist. restrs. and SS energy: 13.528 (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: 7
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -475.643109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.643109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.201729 (E_RNA)
where:
Base-Base interactions energy: -309.024
where: short stacking energy: -143.781
Base-Backbone interact. energy: -0.042
local terms energy: -174.136156
where:
bonds (distance) C4'-P energy: -37.929
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -35.293
flat angles P-C4'-P energy: -27.040
tors. eta vs tors. theta energy: -40.354
Dist. restrs. and SS energy: 7.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -463.519622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.519622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.340616 (E_RNA)
where:
Base-Base interactions energy: -321.424
where: short stacking energy: -143.507
Base-Backbone interact. energy: -1.067
local terms energy: -151.849253
where:
bonds (distance) C4'-P energy: -36.220
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -33.585
flat angles P-C4'-P energy: -15.574
tors. eta vs tors. theta energy: -36.976
Dist. restrs. and SS energy: 10.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 6
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -425.714934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.714934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.497210 (E_RNA)
where:
Base-Base interactions energy: -308.219
where: short stacking energy: -131.201
Base-Backbone interact. energy: -0.040
local terms energy: -126.238209
where:
bonds (distance) C4'-P energy: -30.814
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -24.352
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -32.297
Dist. restrs. and SS energy: 8.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -417.920255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.920255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.535383 (E_RNA)
where:
Base-Base interactions energy: -288.191
where: short stacking energy: -122.174
Base-Backbone interact. energy: -1.027
local terms energy: -135.223607
where:
bonds (distance) C4'-P energy: -22.481
bonds (distance) P-C4' energy: -25.660
flat angles C4'-P-C4' energy: -36.706
flat angles P-C4'-P energy: -12.488
tors. eta vs tors. theta energy: -37.889
Dist. restrs. and SS energy: 5.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.905 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -361.264218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.264218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.947650 (E_RNA)
where:
Base-Base interactions energy: -236.598
where: short stacking energy: -104.862
Base-Backbone interact. energy: 0.094
local terms energy: -144.443358
where:
bonds (distance) C4'-P energy: -33.312
bonds (distance) P-C4' energy: -39.288
flat angles C4'-P-C4' energy: -29.978
flat angles P-C4'-P energy: -16.877
tors. eta vs tors. theta energy: -24.989
Dist. restrs. and SS energy: 19.683 (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: 94
Temperature: 1.200000
Total energy: -263.378225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.378225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.654614 (E_RNA)
where:
Base-Base interactions energy: -148.022
where: short stacking energy: -66.627
Base-Backbone interact. energy: -0.495
local terms energy: -126.137691
where:
bonds (distance) C4'-P energy: -21.211
bonds (distance) P-C4' energy: -37.970
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -15.686
Dist. restrs. and SS energy: 11.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -277.236694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.236694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.718229 (E_RNA)
where:
Base-Base interactions energy: -193.151
where: short stacking energy: -71.012
Base-Backbone interact. energy: -1.253
local terms energy: -101.314654
where:
bonds (distance) C4'-P energy: -25.672
bonds (distance) P-C4' energy: -31.425
flat angles C4'-P-C4' energy: -14.416
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: -9.639
Dist. restrs. and SS energy: 18.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 94
Temperature: 1.300000
Total energy: -191.952368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.952368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.394600 (E_RNA)
where:
Base-Base interactions energy: -103.527
where: short stacking energy: -66.893
Base-Backbone interact. energy: -0.787
local terms energy: -100.080523
where:
bonds (distance) C4'-P energy: -25.016
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -23.020
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -2.286
Dist. restrs. and SS energy: 12.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -134.828975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.828975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.515524 (E_RNA)
where:
Base-Base interactions energy: -71.583
where: short stacking energy: -37.371
Base-Backbone interact. energy: -0.664
local terms energy: -76.268773
where:
bonds (distance) C4'-P energy: -32.181
bonds (distance) P-C4' energy: -24.155
flat angles C4'-P-C4' energy: -23.969
flat angles P-C4'-P energy: -10.259
tors. eta vs tors. theta energy: 14.296
Dist. restrs. and SS energy: 13.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -514.134477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.134477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.565165 (E_RNA)
where:
Base-Base interactions energy: -350.387
where: short stacking energy: -141.492
Base-Backbone interact. energy: 0.317
local terms energy: -179.496069
where:
bonds (distance) C4'-P energy: -35.050
bonds (distance) P-C4' energy: -32.162
flat angles C4'-P-C4' energy: -41.513
flat angles P-C4'-P energy: -22.039
tors. eta vs tors. theta energy: -48.733
Dist. restrs. and SS energy: 15.431 (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: 95
Temperature: 0.950000
Total energy: -496.582602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.582602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.381362 (E_RNA)
where:
Base-Base interactions energy: -344.854
where: short stacking energy: -148.461
Base-Backbone interact. energy: -0.618
local terms energy: -157.909103
where:
bonds (distance) C4'-P energy: -32.858
bonds (distance) P-C4' energy: -28.861
flat angles C4'-P-C4' energy: -35.729
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -41.775
Dist. restrs. and SS energy: 6.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -430.509511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.509511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.668724 (E_RNA)
where:
Base-Base interactions energy: -287.924
where: short stacking energy: -121.338
Base-Backbone interact. energy: -0.968
local terms energy: -154.777274
where:
bonds (distance) C4'-P energy: -35.623
bonds (distance) P-C4' energy: -30.477
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -27.850
tors. eta vs tors. theta energy: -35.085
Dist. restrs. and SS energy: 13.159 (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: 6
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -429.346160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.346160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.330894 (E_RNA)
where:
Base-Base interactions energy: -291.432
where: short stacking energy: -128.676
Base-Backbone interact. energy: 0.567
local terms energy: -149.466412
where:
bonds (distance) C4'-P energy: -30.128
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -20.642
tors. eta vs tors. theta energy: -36.879
Dist. restrs. and SS energy: 10.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 95
Temperature: 1.100000
Total energy: -424.878334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.878334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.245925 (E_RNA)
where:
Base-Base interactions energy: -284.087
where: short stacking energy: -121.959
Base-Backbone interact. energy: -0.639
local terms energy: -154.083771
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -34.311
flat angles C4'-P-C4' energy: -38.261
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -31.426
Dist. restrs. and SS energy: 13.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -367.709306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.709306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.108062 (E_RNA)
where:
Base-Base interactions energy: -258.676
where: short stacking energy: -102.071
Base-Backbone interact. energy: -0.293
local terms energy: -130.139213
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -28.034
flat angles C4'-P-C4' energy: -26.873
flat angles P-C4'-P energy: -23.415
tors. eta vs tors. theta energy: -24.770
Dist. restrs. and SS energy: 21.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -253.575919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.575919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.814321 (E_RNA)
where:
Base-Base interactions energy: -151.215
where: short stacking energy: -80.404
Base-Backbone interact. energy: -0.943
local terms energy: -116.656351
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -34.237
flat angles C4'-P-C4' energy: -24.616
flat angles P-C4'-P energy: -12.495
tors. eta vs tors. theta energy: -21.378
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: 8, replica: 9
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -202.921605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.921605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.977566 (E_RNA)
where:
Base-Base interactions energy: -124.090
where: short stacking energy: -58.414
Base-Backbone interact. energy: 2.140
local terms energy: -104.027614
where:
bonds (distance) C4'-P energy: -29.127
bonds (distance) P-C4' energy: -28.695
flat angles C4'-P-C4' energy: -31.206
flat angles P-C4'-P energy: -11.751
tors. eta vs tors. theta energy: -3.249
Dist. restrs. and SS energy: 23.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -260.926310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.926310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.363565 (E_RNA)
where:
Base-Base interactions energy: -190.557
where: short stacking energy: -75.865
Base-Backbone interact. energy: -0.631
local terms energy: -93.060469
where:
bonds (distance) C4'-P energy: -14.971
bonds (distance) P-C4' energy: -29.375
flat angles C4'-P-C4' energy: -26.153
flat angles P-C4'-P energy: -10.947
tors. eta vs tors. theta energy: -11.615
Dist. restrs. and SS energy: 21.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -177.266599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.151601 (E_RNA)
where:
Base-Base interactions energy: -85.799
where: short stacking energy: -39.845
Base-Backbone interact. energy: 1.521
local terms energy: -106.873196
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -34.021
flat angles C4'-P-C4' energy: -27.230
flat angles P-C4'-P energy: -13.229
tors. eta vs tors. theta energy: -1.256
Dist. restrs. and SS energy: 13.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -493.135854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.135854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.678810 (E_RNA)
where:
Base-Base interactions energy: -318.623
where: short stacking energy: -138.720
Base-Backbone interact. energy: -0.473
local terms energy: -183.583219
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -38.885
flat angles C4'-P-C4' energy: -35.956
flat angles P-C4'-P energy: -31.908
tors. eta vs tors. theta energy: -47.148
Dist. restrs. and SS energy: 9.543 (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: 3
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -510.843330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.843330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.371851 (E_RNA)
where:
Base-Base interactions energy: -351.717
where: short stacking energy: -142.304
Base-Backbone interact. energy: 0.347
local terms energy: -171.001577
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -33.167
flat angles C4'-P-C4' energy: -40.157
flat angles P-C4'-P energy: -20.659
tors. eta vs tors. theta energy: -48.710
Dist. restrs. and SS energy: 11.529 (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: 1
=====================================
Write number: 96
Temperature: 1.000000
Total energy: -440.788616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.788616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.090321 (E_RNA)
where:
Base-Base interactions energy: -289.909
where: short stacking energy: -133.283
Base-Backbone interact. energy: -0.343
local terms energy: -163.838399
where:
bonds (distance) C4'-P energy: -30.683
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -24.539
tors. eta vs tors. theta energy: -42.180
Dist. restrs. and SS energy: 13.302 (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: 6
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -394.972380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.972380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.433318 (E_RNA)
where:
Base-Base interactions energy: -265.677
where: short stacking energy: -102.911
Base-Backbone interact. energy: -0.353
local terms energy: -140.402926
where:
bonds (distance) C4'-P energy: -18.629
bonds (distance) P-C4' energy: -35.765
flat angles C4'-P-C4' energy: -31.880
flat angles P-C4'-P energy: -23.684
tors. eta vs tors. theta energy: -30.445
Dist. restrs. and SS energy: 11.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -421.010799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.010799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.610172 (E_RNA)
where:
Base-Base interactions energy: -295.175
where: short stacking energy: -124.307
Base-Backbone interact. energy: -0.035
local terms energy: -137.400242
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -25.268
flat angles C4'-P-C4' energy: -35.619
flat angles P-C4'-P energy: -16.752
tors. eta vs tors. theta energy: -33.680
Dist. restrs. and SS energy: 11.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -329.065686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.065686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.487636 (E_RNA)
where:
Base-Base interactions energy: -238.543
where: short stacking energy: -100.247
Base-Backbone interact. energy: -1.580
local terms energy: -112.365117
where:
bonds (distance) C4'-P energy: -16.480
bonds (distance) P-C4' energy: -30.104
flat angles C4'-P-C4' energy: -19.479
flat angles P-C4'-P energy: -18.415
tors. eta vs tors. theta energy: -27.888
Dist. restrs. and SS energy: 23.422 (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: 9
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -266.154055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.154055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.024520 (E_RNA)
where:
Base-Base interactions energy: -159.812
where: short stacking energy: -75.391
Base-Backbone interact. energy: -0.466
local terms energy: -116.745543
where:
bonds (distance) C4'-P energy: -29.443
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -2.607
Dist. restrs. and SS energy: 10.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -248.286519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.286519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.516458 (E_RNA)
where:
Base-Base interactions energy: -159.671
where: short stacking energy: -74.616
Base-Backbone interact. energy: 3.212
local terms energy: -111.057614
where:
bonds (distance) C4'-P energy: -32.492
bonds (distance) P-C4' energy: -23.870
flat angles C4'-P-C4' energy: -30.733
flat angles P-C4'-P energy: -13.596
tors. eta vs tors. theta energy: -10.366
Dist. restrs. and SS energy: 19.230 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 96
Temperature: 1.300000
Total energy: -305.274855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.274855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.376492 (E_RNA)
where:
Base-Base interactions energy: -199.633
where: short stacking energy: -72.132
Base-Backbone interact. energy: 1.161
local terms energy: -126.904866
where:
bonds (distance) C4'-P energy: -24.921
bonds (distance) P-C4' energy: -34.345
flat angles C4'-P-C4' energy: -33.656
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -13.047
Dist. restrs. and SS energy: 20.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 96
Temperature: 1.350000
Total energy: -199.319078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.319078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.863155 (E_RNA)
where:
Base-Base interactions energy: -106.370
where: short stacking energy: -57.180
Base-Backbone interact. energy: 0.318
local terms energy: -106.811169
where:
bonds (distance) C4'-P energy: -26.710
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -23.648
flat angles P-C4'-P energy: -9.430
tors. eta vs tors. theta energy: -16.085
Dist. restrs. and SS energy: 13.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -500.634830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.634830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.650591 (E_RNA)
where:
Base-Base interactions energy: -333.529
where: short stacking energy: -155.349
Base-Backbone interact. energy: -0.211
local terms energy: -174.910265
where:
bonds (distance) C4'-P energy: -33.385
bonds (distance) P-C4' energy: -34.930
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -47.593
Dist. restrs. and SS energy: 8.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -505.704377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.704377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.603467 (E_RNA)
where:
Base-Base interactions energy: -343.695
where: short stacking energy: -138.252
Base-Backbone interact. energy: -2.271
local terms energy: -172.637459
where:
bonds (distance) C4'-P energy: -28.602
bonds (distance) P-C4' energy: -31.245
flat angles C4'-P-C4' energy: -34.377
flat angles P-C4'-P energy: -28.797
tors. eta vs tors. theta energy: -49.616
Dist. restrs. and SS energy: 12.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -453.067973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.067973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.513667 (E_RNA)
where:
Base-Base interactions energy: -309.384
where: short stacking energy: -143.582
Base-Backbone interact. energy: 2.862
local terms energy: -162.991684
where:
bonds (distance) C4'-P energy: -33.500
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -35.721
flat angles P-C4'-P energy: -23.507
tors. eta vs tors. theta energy: -43.680
Dist. restrs. and SS energy: 16.446 (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: 2
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -442.065873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.065873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.016844 (E_RNA)
where:
Base-Base interactions energy: -294.465
where: short stacking energy: -125.617
Base-Backbone interact. energy: 1.341
local terms energy: -154.893115
where:
bonds (distance) C4'-P energy: -30.675
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -40.215
flat angles P-C4'-P energy: -20.833
tors. eta vs tors. theta energy: -31.642
Dist. restrs. and SS energy: 5.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -395.659225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.659225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.982348 (E_RNA)
where:
Base-Base interactions energy: -259.052
where: short stacking energy: -112.109
Base-Backbone interact. energy: -0.734
local terms energy: -147.196765
where:
bonds (distance) C4'-P energy: -29.967
bonds (distance) P-C4' energy: -27.633
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -33.919
Dist. restrs. and SS energy: 11.323 (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: 9
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -291.024716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.024716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.382621 (E_RNA)
where:
Base-Base interactions energy: -163.036
where: short stacking energy: -80.040
Base-Backbone interact. energy: -0.652
local terms energy: -138.694401
where:
bonds (distance) C4'-P energy: -33.348
bonds (distance) P-C4' energy: -38.540
flat angles C4'-P-C4' energy: -28.217
flat angles P-C4'-P energy: -20.716
tors. eta vs tors. theta energy: -17.873
Dist. restrs. and SS energy: 11.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -337.055027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.055027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.306232 (E_RNA)
where:
Base-Base interactions energy: -222.121
where: short stacking energy: -89.535
Base-Backbone interact. energy: -0.433
local terms energy: -131.751470
where:
bonds (distance) C4'-P energy: -25.982
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -27.015
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -26.889
Dist. restrs. and SS energy: 17.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -273.604678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.604678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.217240 (E_RNA)
where:
Base-Base interactions energy: -155.462
where: short stacking energy: -74.844
Base-Backbone interact. energy: -0.383
local terms energy: -134.152990
where:
bonds (distance) C4'-P energy: -30.614
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -33.100
flat angles P-C4'-P energy: -19.343
tors. eta vs tors. theta energy: -16.540
Dist. restrs. and SS energy: 14.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -254.119248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.119248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.208396 (E_RNA)
where:
Base-Base interactions energy: -152.141
where: short stacking energy: -69.336
Base-Backbone interact. energy: -0.513
local terms energy: -110.553578
where:
bonds (distance) C4'-P energy: -16.808
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -17.357
tors. eta vs tors. theta energy: -13.718
Dist. restrs. and SS energy: 9.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -184.736054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.736054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.343635 (E_RNA)
where:
Base-Base interactions energy: -98.224
where: short stacking energy: -62.814
Base-Backbone interact. energy: 0.227
local terms energy: -97.346446
where:
bonds (distance) C4'-P energy: -21.145
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -27.818
flat angles P-C4'-P energy: -9.938
tors. eta vs tors. theta energy: -9.368
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: 1, replica: 3
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -539.040866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.040866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.319983 (E_RNA)
where:
Base-Base interactions energy: -366.676
where: short stacking energy: -144.744
Base-Backbone interact. energy: -0.691
local terms energy: -184.952896
where:
bonds (distance) C4'-P energy: -35.089
bonds (distance) P-C4' energy: -40.734
flat angles C4'-P-C4' energy: -32.478
flat angles P-C4'-P energy: -26.969
tors. eta vs tors. theta energy: -49.682
Dist. restrs. and SS energy: 13.279 (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: 7
=====================================
Write number: 98
Temperature: 0.950000
Total energy: -486.659276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.659276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.419018 (E_RNA)
where:
Base-Base interactions energy: -323.637
where: short stacking energy: -152.657
Base-Backbone interact. energy: 0.935
local terms energy: -173.717003
where:
bonds (distance) C4'-P energy: -32.440
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -28.858
flat angles P-C4'-P energy: -26.455
tors. eta vs tors. theta energy: -53.311
Dist. restrs. and SS energy: 9.760 (S_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: 1.000000
Total energy: -469.429532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.429532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.460715 (E_RNA)
where:
Base-Base interactions energy: -325.754
where: short stacking energy: -138.805
Base-Backbone interact. energy: -1.342
local terms energy: -147.364544
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -35.165
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: -34.713
Dist. restrs. and SS energy: 5.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -450.529093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.529093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.423028 (E_RNA)
where:
Base-Base interactions energy: -306.232
where: short stacking energy: -152.005
Base-Backbone interact. energy: -0.055
local terms energy: -159.136260
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -33.475
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 14.894 (S_DIST_RNA)
chem. 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: 1.100000
Total energy: -380.511883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.511883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.092797 (E_RNA)
where:
Base-Base interactions energy: -244.923
where: short stacking energy: -105.687
Base-Backbone interact. energy: -1.358
local terms energy: -141.811504
where:
bonds (distance) C4'-P energy: -34.741
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -20.290
tors. eta vs tors. theta energy: -26.705
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: 6, replica: 9
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -275.249591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.249591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.075213 (E_RNA)
where:
Base-Base interactions energy: -185.898
where: short stacking energy: -86.203
Base-Backbone interact. energy: -0.421
local terms energy: -106.756349
where:
bonds (distance) C4'-P energy: -20.178
bonds (distance) P-C4' energy: -28.626
flat angles C4'-P-C4' energy: -33.281
flat angles P-C4'-P energy: -9.554
tors. eta vs tors. theta energy: -15.118
Dist. restrs. and SS energy: 17.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -337.402750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.402750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.230227 (E_RNA)
where:
Base-Base interactions energy: -214.076
where: short stacking energy: -100.983
Base-Backbone interact. energy: -0.407
local terms energy: -140.746493
where:
bonds (distance) C4'-P energy: -20.742
bonds (distance) P-C4' energy: -36.460
flat angles C4'-P-C4' energy: -37.500
flat angles P-C4'-P energy: -21.856
tors. eta vs tors. theta energy: -24.188
Dist. restrs. and SS energy: 17.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -252.794607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.794607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.349150 (E_RNA)
where:
Base-Base interactions energy: -158.253
where: short stacking energy: -66.005
Base-Backbone interact. energy: 0.077
local terms energy: -111.173088
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -24.811
flat angles C4'-P-C4' energy: -30.143
flat angles P-C4'-P energy: -21.684
tors. eta vs tors. theta energy: -9.250
Dist. restrs. and SS energy: 16.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 98
Temperature: 1.300000
Total energy: -199.968853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.968853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.909554 (E_RNA)
where:
Base-Base interactions energy: -112.406
where: short stacking energy: -59.369
Base-Backbone interact. energy: 4.858
local terms energy: -106.361009
where:
bonds (distance) C4'-P energy: -29.584
bonds (distance) P-C4' energy: -32.597
flat angles C4'-P-C4' energy: -21.817
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -4.751
Dist. restrs. and SS energy: 13.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -214.742624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.742624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.364973 (E_RNA)
where:
Base-Base interactions energy: -111.655
where: short stacking energy: -51.283
Base-Backbone interact. energy: 1.467
local terms energy: -114.177518
where:
bonds (distance) C4'-P energy: -29.582
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -25.337
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: -10.848
Dist. restrs. and SS energy: 9.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -526.156593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.156593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.780483 (E_RNA)
where:
Base-Base interactions energy: -370.558
where: short stacking energy: -145.561
Base-Backbone interact. energy: -1.138
local terms energy: -167.084813
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -29.766
flat angles C4'-P-C4' energy: -35.634
flat angles P-C4'-P energy: -23.290
tors. eta vs tors. theta energy: -47.426
Dist. restrs. and SS energy: 12.624 (S_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: 99
Temperature: 0.950000
Total energy: -485.410201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.410201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.473752 (E_RNA)
where:
Base-Base interactions energy: -327.946
where: short stacking energy: -142.136
Base-Backbone interact. energy: -0.451
local terms energy: -167.077430
where:
bonds (distance) C4'-P energy: -35.713
bonds (distance) P-C4' energy: -39.909
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -40.490
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: 7
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -476.556922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.556922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.710672 (E_RNA)
where:
Base-Base interactions energy: -328.820
where: short stacking energy: -140.074
Base-Backbone interact. energy: -0.480
local terms energy: -158.411583
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -38.095
flat angles C4'-P-C4' energy: -34.190
flat angles P-C4'-P energy: -17.286
tors. eta vs tors. theta energy: -43.651
Dist. restrs. and SS energy: 11.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -439.503321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.503321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.607583 (E_RNA)
where:
Base-Base interactions energy: -298.213
where: short stacking energy: -135.234
Base-Backbone interact. energy: 0.029
local terms energy: -156.423542
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -33.156
flat angles P-C4'-P energy: -16.969
tors. eta vs tors. theta energy: -42.936
Dist. restrs. and SS energy: 15.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -414.932575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.932575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.743429 (E_RNA)
where:
Base-Base interactions energy: -287.938
where: short stacking energy: -122.468
Base-Backbone interact. energy: 0.182
local terms energy: -135.987336
where:
bonds (distance) C4'-P energy: -25.828
bonds (distance) P-C4' energy: -26.694
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -20.399
tors. eta vs tors. theta energy: -33.460
Dist. restrs. and SS energy: 8.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -341.615164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.615164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.950548 (E_RNA)
where:
Base-Base interactions energy: -231.631
where: short stacking energy: -83.105
Base-Backbone interact. energy: 1.446
local terms energy: -127.765108
where:
bonds (distance) C4'-P energy: -28.729
bonds (distance) P-C4' energy: -26.280
flat angles C4'-P-C4' energy: -29.652
flat angles P-C4'-P energy: -23.772
tors. eta vs tors. theta energy: -19.332
Dist. restrs. and SS energy: 16.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -244.962118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.962118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.395895 (E_RNA)
where:
Base-Base interactions energy: -133.281
where: short stacking energy: -76.747
Base-Backbone interact. energy: 2.520
local terms energy: -123.634927
where:
bonds (distance) C4'-P energy: -34.419
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -23.664
flat angles P-C4'-P energy: -19.101
tors. eta vs tors. theta energy: -18.243
Dist. restrs. and SS energy: 9.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -210.626550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.626550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.397086 (E_RNA)
where:
Base-Base interactions energy: -98.445
where: short stacking energy: -68.316
Base-Backbone interact. energy: -1.077
local terms energy: -118.874388
where:
bonds (distance) C4'-P energy: -20.085
bonds (distance) P-C4' energy: -26.394
flat angles C4'-P-C4' energy: -34.122
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -17.891
Dist. restrs. and SS energy: 7.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -227.497300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.497300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.300644 (E_RNA)
where:
Base-Base interactions energy: -140.531
where: short stacking energy: -60.700
Base-Backbone interact. energy: -0.399
local terms energy: -107.899243
where:
bonds (distance) C4'-P energy: -21.609
bonds (distance) P-C4' energy: -31.541
flat angles C4'-P-C4' energy: -28.997
flat angles P-C4'-P energy: -19.603
tors. eta vs tors. theta energy: -6.150
Dist. restrs. and SS energy: 17.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.528 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 99
Temperature: 1.350000
Total energy: -148.260387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.260387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.104388 (E_RNA)
where:
Base-Base interactions energy: -96.097
where: short stacking energy: -43.334
Base-Backbone interact. energy: 2.599
local terms energy: -72.606562
where:
bonds (distance) C4'-P energy: -16.722
bonds (distance) P-C4' energy: -37.104
flat angles C4'-P-C4' energy: -20.317
flat angles P-C4'-P energy: -7.590
tors. eta vs tors. theta energy: 9.127
Dist. restrs. and SS energy: 17.844 (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: 3
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -519.435926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.435926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.885264 (E_RNA)
where:
Base-Base interactions energy: -363.844
where: short stacking energy: -147.358
Base-Backbone interact. energy: -0.440
local terms energy: -165.601112
where:
bonds (distance) C4'-P energy: -27.076
bonds (distance) P-C4' energy: -30.609
flat angles C4'-P-C4' energy: -35.763
flat angles P-C4'-P energy: -25.207
tors. eta vs tors. theta energy: -46.947
Dist. restrs. and SS energy: 10.449 (S_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: 100
Temperature: 0.950000
Total energy: -477.204550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.204550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.093898 (E_RNA)
where:
Base-Base interactions energy: -329.428
where: short stacking energy: -124.041
Base-Backbone interact. energy: 0.215
local terms energy: -153.880438
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -34.715
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -23.512
tors. eta vs tors. theta energy: -35.030
Dist. restrs. and SS energy: 5.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 100
Temperature: 1.000000
Total energy: -465.294204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.294204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.628425 (E_RNA)
where:
Base-Base interactions energy: -311.922
where: short stacking energy: -134.877
Base-Backbone interact. energy: -1.075
local terms energy: -161.631533
where:
bonds (distance) C4'-P energy: -33.928
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -32.162
flat angles P-C4'-P energy: -20.415
tors. eta vs tors. theta energy: -47.498
Dist. restrs. and SS energy: 9.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -415.492820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.492820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.593448 (E_RNA)
where:
Base-Base interactions energy: -280.485
where: short stacking energy: -132.698
Base-Backbone interact. energy: 0.155
local terms energy: -151.263660
where:
bonds (distance) C4'-P energy: -30.422
bonds (distance) P-C4' energy: -28.929
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -24.712
tors. eta vs tors. theta energy: -35.999
Dist. restrs. and SS energy: 16.101 (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: 10
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -366.455993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.455993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.882060 (E_RNA)
where:
Base-Base interactions energy: -242.668
where: short stacking energy: -103.815
Base-Backbone interact. energy: 0.559
local terms energy: -137.772573
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -31.213
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: -24.030
Dist. restrs. and SS energy: 13.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -393.862116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.862116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.035791 (E_RNA)
where:
Base-Base interactions energy: -267.511
where: short stacking energy: -89.825
Base-Backbone interact. energy: -0.932
local terms energy: -137.593245
where:
bonds (distance) C4'-P energy: -34.682
bonds (distance) P-C4' energy: -30.039
flat angles C4'-P-C4' energy: -27.568
flat angles P-C4'-P energy: -16.129
tors. eta vs tors. theta energy: -29.175
Dist. restrs. and SS energy: 12.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 100
Temperature: 1.200000
Total energy: -270.426722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.426722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.804408 (E_RNA)
where:
Base-Base interactions energy: -164.393
where: short stacking energy: -70.821
Base-Backbone interact. energy: 0.655
local terms energy: -121.066129
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -28.851
flat angles C4'-P-C4' energy: -28.515
flat angles P-C4'-P energy: -20.755
tors. eta vs tors. theta energy: -16.577
Dist. restrs. and SS energy: 14.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -242.503793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.503793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.780814 (E_RNA)
where:
Base-Base interactions energy: -156.518
where: short stacking energy: -79.293
Base-Backbone interact. energy: -0.293
local terms energy: -100.970356
where:
bonds (distance) C4'-P energy: -26.570
bonds (distance) P-C4' energy: -17.861
flat angles C4'-P-C4' energy: -25.812
flat angles P-C4'-P energy: -16.398
tors. eta vs tors. theta energy: -14.330
Dist. restrs. and SS energy: 15.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -182.071005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.071005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.948772 (E_RNA)
where:
Base-Base interactions energy: -105.900
where: short stacking energy: -41.411
Base-Backbone interact. energy: -1.191
local terms energy: -91.858041
where:
bonds (distance) C4'-P energy: -20.905
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -15.820
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -7.754
Dist. restrs. and SS energy: 16.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -204.116186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.116186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.414933 (E_RNA)
where:
Base-Base interactions energy: -127.389
where: short stacking energy: -51.023
Base-Backbone interact. energy: -1.334
local terms energy: -98.692509
where:
bonds (distance) C4'-P energy: -23.405
bonds (distance) P-C4' energy: -35.051
flat angles C4'-P-C4' energy: -23.177
flat angles P-C4'-P energy: -14.047
tors. eta vs tors. theta energy: -3.012
Dist. restrs. and SS energy: 23.299 (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: 3
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -526.720571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.720571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.353658 (E_RNA)
where:
Base-Base interactions energy: -362.814
where: short stacking energy: -145.634
Base-Backbone interact. energy: -0.319
local terms energy: -174.220460
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -37.686
flat angles C4'-P-C4' energy: -34.581
flat angles P-C4'-P energy: -25.598
tors. eta vs tors. theta energy: -49.278
Dist. restrs. and SS energy: 10.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -474.724645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.724645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.608748 (E_RNA)
where:
Base-Base interactions energy: -314.033
where: short stacking energy: -140.775
Base-Backbone interact. energy: -0.158
local terms energy: -167.417594
where:
bonds (distance) C4'-P energy: -31.634
bonds (distance) P-C4' energy: -36.612
flat angles C4'-P-C4' energy: -32.370
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -45.324
Dist. restrs. and SS energy: 6.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -463.173735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.173735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.156130 (E_RNA)
where:
Base-Base interactions energy: -298.874
where: short stacking energy: -126.013
Base-Backbone interact. energy: -0.330
local terms energy: -176.952548
where:
bonds (distance) C4'-P energy: -40.075
bonds (distance) P-C4' energy: -33.102
flat angles C4'-P-C4' energy: -36.465
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -41.894
Dist. restrs. and SS energy: 12.982 (S_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: 101
Temperature: 1.050000
Total energy: -455.701366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.701366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.539111 (E_RNA)
where:
Base-Base interactions energy: -296.618
where: short stacking energy: -141.934
Base-Backbone interact. energy: -0.261
local terms energy: -176.659644
where:
bonds (distance) C4'-P energy: -34.636
bonds (distance) P-C4' energy: -34.564
flat angles C4'-P-C4' energy: -38.617
flat angles P-C4'-P energy: -25.665
tors. eta vs tors. theta energy: -43.177
Dist. restrs. and SS energy: 17.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -342.835901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.835901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.860866 (E_RNA)
where:
Base-Base interactions energy: -226.940
where: short stacking energy: -88.852
Base-Backbone interact. energy: -0.812
local terms energy: -132.109335
where:
bonds (distance) C4'-P energy: -32.799
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -12.032
Dist. restrs. and SS energy: 17.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -337.611384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.611384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.658019 (E_RNA)
where:
Base-Base interactions energy: -218.545
where: short stacking energy: -88.418
Base-Backbone interact. energy: 0.026
local terms energy: -126.159612
where:
bonds (distance) C4'-P energy: -24.521
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -25.663
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -25.042
Dist. restrs. and SS energy: 7.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -269.956835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.956835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.875986 (E_RNA)
where:
Base-Base interactions energy: -165.768
where: short stacking energy: -84.111
Base-Backbone interact. energy: -1.553
local terms energy: -115.555019
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -27.362
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -15.192
tors. eta vs tors. theta energy: -16.469
Dist. restrs. and SS energy: 12.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -230.814267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.814267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.882593 (E_RNA)
where:
Base-Base interactions energy: -122.831
where: short stacking energy: -62.466
Base-Backbone interact. energy: -1.952
local terms energy: -122.099949
where:
bonds (distance) C4'-P energy: -29.904
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -25.942
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -14.591
Dist. restrs. and SS energy: 16.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -164.861599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.861599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.082078 (E_RNA)
where:
Base-Base interactions energy: -79.863
where: short stacking energy: -48.163
Base-Backbone interact. energy: 1.823
local terms energy: -104.041733
where:
bonds (distance) C4'-P energy: -24.543
bonds (distance) P-C4' energy: -35.395
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -13.897
tors. eta vs tors. theta energy: -5.095
Dist. restrs. and SS energy: 17.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -175.679623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.679623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.906486 (E_RNA)
where:
Base-Base interactions energy: -99.307
where: short stacking energy: -45.056
Base-Backbone interact. energy: -0.656
local terms energy: -85.943839
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -25.831
flat angles C4'-P-C4' energy: -21.819
flat angles P-C4'-P energy: -13.255
tors. eta vs tors. theta energy: 4.648
Dist. restrs. and SS energy: 10.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -531.489320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.489320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.219687 (E_RNA)
where:
Base-Base interactions energy: -362.396
where: short stacking energy: -152.339
Base-Backbone interact. energy: -2.038
local terms energy: -179.786340
where:
bonds (distance) C4'-P energy: -35.304
bonds (distance) P-C4' energy: -34.789
flat angles C4'-P-C4' energy: -34.158
flat angles P-C4'-P energy: -25.554
tors. eta vs tors. theta energy: -49.981
Dist. restrs. and SS energy: 12.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -486.931372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.931372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.199740 (E_RNA)
where:
Base-Base interactions energy: -311.161
where: short stacking energy: -136.943
Base-Backbone interact. energy: -0.163
local terms energy: -181.876120
where:
bonds (distance) C4'-P energy: -35.352
bonds (distance) P-C4' energy: -35.456
flat angles C4'-P-C4' energy: -35.802
flat angles P-C4'-P energy: -25.993
tors. eta vs tors. theta energy: -49.273
Dist. restrs. and SS energy: 6.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 102
Temperature: 1.000000
Total energy: -456.864942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.864942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.722214 (E_RNA)
where:
Base-Base interactions energy: -304.797
where: short stacking energy: -133.642
Base-Backbone interact. energy: 0.034
local terms energy: -167.958841
where:
bonds (distance) C4'-P energy: -30.212
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -28.997
tors. eta vs tors. theta energy: -44.446
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: 4, replica: 2
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -450.335954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.335954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.603872 (E_RNA)
where:
Base-Base interactions energy: -316.671
where: short stacking energy: -130.523
Base-Backbone interact. energy: -0.448
local terms energy: -147.484339
where:
bonds (distance) C4'-P energy: -18.444
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -36.982
flat angles P-C4'-P energy: -19.179
tors. eta vs tors. theta energy: -40.098
Dist. restrs. and SS energy: 14.268 (S_DIST_RNA)
chem. 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: 1.100000
Total energy: -356.558576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.558576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.328638 (E_RNA)
where:
Base-Base interactions energy: -218.782
where: short stacking energy: -95.765
Base-Backbone interact. energy: -1.923
local terms energy: -144.623048
where:
bonds (distance) C4'-P energy: -27.922
bonds (distance) P-C4' energy: -30.483
flat angles C4'-P-C4' energy: -36.480
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -26.197
Dist. restrs. and SS energy: 8.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -317.080893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.080893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.709114 (E_RNA)
where:
Base-Base interactions energy: -207.624
where: short stacking energy: -84.657
Base-Backbone interact. energy: -2.331
local terms energy: -123.754603
where:
bonds (distance) C4'-P energy: -29.077
bonds (distance) P-C4' energy: -31.728
flat angles C4'-P-C4' energy: -27.067
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -16.116
Dist. restrs. and SS energy: 16.628 (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: 9
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -274.164532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.164532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.138625 (E_RNA)
where:
Base-Base interactions energy: -164.764
where: short stacking energy: -75.124
Base-Backbone interact. energy: -0.734
local terms energy: -119.640195
where:
bonds (distance) C4'-P energy: -28.620
bonds (distance) P-C4' energy: -26.878
flat angles C4'-P-C4' energy: -25.656
flat angles P-C4'-P energy: -17.580
tors. eta vs tors. theta energy: -20.906
Dist. restrs. and SS energy: 10.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -276.585518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.585518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.779837 (E_RNA)
where:
Base-Base interactions energy: -164.658
where: short stacking energy: -88.338
Base-Backbone interact. energy: -0.751
local terms energy: -125.370923
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -28.838
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: -21.051
Dist. restrs. and SS energy: 14.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -179.443416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.443416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.777577 (E_RNA)
where:
Base-Base interactions energy: -93.200
where: short stacking energy: -46.465
Base-Backbone interact. energy: 4.001
local terms energy: -104.578659
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -26.956
flat angles C4'-P-C4' energy: -25.451
flat angles P-C4'-P energy: -24.175
tors. eta vs tors. theta energy: 0.197
Dist. restrs. and SS energy: 14.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 102
Temperature: 1.350000
Total energy: -147.615121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.615121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.894601 (E_RNA)
where:
Base-Base interactions energy: -61.653
where: short stacking energy: -40.360
Base-Backbone interact. energy: -0.427
local terms energy: -98.814843
where:
bonds (distance) C4'-P energy: -23.586
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -26.566
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -6.193
Dist. restrs. and SS energy: 13.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -491.678060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.678060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.828142 (E_RNA)
where:
Base-Base interactions energy: -351.442
where: short stacking energy: -143.889
Base-Backbone interact. energy: 1.270
local terms energy: -153.656693
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -38.699
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -45.061
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: 2, replica: 7
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -478.723479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.723479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.300347 (E_RNA)
where:
Base-Base interactions energy: -317.759
where: short stacking energy: -145.526
Base-Backbone interact. energy: -1.488
local terms energy: -168.052823
where:
bonds (distance) C4'-P energy: -30.687
bonds (distance) P-C4' energy: -34.572
flat angles C4'-P-C4' energy: -34.536
flat angles P-C4'-P energy: -19.698
tors. eta vs tors. theta energy: -48.560
Dist. restrs. and SS energy: 8.577 (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: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -442.025329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.025329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.779260 (E_RNA)
where:
Base-Base interactions energy: -296.896
where: short stacking energy: -133.766
Base-Backbone interact. energy: -0.812
local terms energy: -159.071098
where:
bonds (distance) C4'-P energy: -36.027
bonds (distance) P-C4' energy: -36.441
flat angles C4'-P-C4' energy: -30.707
flat angles P-C4'-P energy: -16.763
tors. eta vs tors. theta energy: -39.133
Dist. restrs. and SS energy: 14.754 (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: 2
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -436.750944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.750944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.559055 (E_RNA)
where:
Base-Base interactions energy: -298.626
where: short stacking energy: -118.717
Base-Backbone interact. energy: -0.339
local terms energy: -151.594093
where:
bonds (distance) C4'-P energy: -29.028
bonds (distance) P-C4' energy: -24.668
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -28.782
tors. eta vs tors. theta energy: -36.871
Dist. restrs. and SS energy: 13.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 6
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -345.408341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.408341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.569368 (E_RNA)
where:
Base-Base interactions energy: -214.840
where: short stacking energy: -106.275
Base-Backbone interact. energy: -1.434
local terms energy: -137.253846
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -34.695
flat angles C4'-P-C4' energy: -33.782
flat angles P-C4'-P energy: -16.568
tors. eta vs tors. theta energy: -26.915
Dist. restrs. and SS energy: 7.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -339.802215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.802215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.579404 (E_RNA)
where:
Base-Base interactions energy: -215.479
where: short stacking energy: -102.213
Base-Backbone interact. energy: -0.492
local terms energy: -144.067334
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -32.259
flat angles C4'-P-C4' energy: -33.648
flat angles P-C4'-P energy: -22.214
tors. eta vs tors. theta energy: -31.282
Dist. restrs. and SS energy: 18.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -339.752474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.752474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.026922 (E_RNA)
where:
Base-Base interactions energy: -213.474
where: short stacking energy: -98.402
Base-Backbone interact. energy: -0.796
local terms energy: -140.756874
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -29.519
flat angles P-C4'-P energy: -26.869
tors. eta vs tors. theta energy: -28.265
Dist. restrs. and SS energy: 15.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -255.284216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.284216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.151056 (E_RNA)
where:
Base-Base interactions energy: -139.076
where: short stacking energy: -64.392
Base-Backbone interact. energy: -1.234
local terms energy: -127.841341
where:
bonds (distance) C4'-P energy: -32.310
bonds (distance) P-C4' energy: -29.817
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -23.275
tors. eta vs tors. theta energy: -12.918
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: 9, replica: 8
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -167.459230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.459230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.251398 (E_RNA)
where:
Base-Base interactions energy: -80.316
where: short stacking energy: -50.660
Base-Backbone interact. energy: 4.335
local terms energy: -106.270959
where:
bonds (distance) C4'-P energy: -27.520
bonds (distance) P-C4' energy: -36.555
flat angles C4'-P-C4' energy: -31.295
flat angles P-C4'-P energy: -12.993
tors. eta vs tors. theta energy: 2.093
Dist. restrs. and SS energy: 14.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 103
Temperature: 1.350000
Total energy: -148.177788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.177788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.198214 (E_RNA)
where:
Base-Base interactions energy: -73.747
where: short stacking energy: -34.531
Base-Backbone interact. energy: 0.690
local terms energy: -92.141895
where:
bonds (distance) C4'-P energy: -27.906
bonds (distance) P-C4' energy: -32.316
flat angles C4'-P-C4' energy: -26.876
flat angles P-C4'-P energy: -7.294
tors. eta vs tors. theta energy: 2.251
Dist. restrs. and SS energy: 17.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -507.658360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.658360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.079828 (E_RNA)
where:
Base-Base interactions energy: -347.097
where: short stacking energy: -146.749
Base-Backbone interact. energy: -0.466
local terms energy: -174.517576
where:
bonds (distance) C4'-P energy: -31.363
bonds (distance) P-C4' energy: -35.971
flat angles C4'-P-C4' energy: -34.553
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -47.887
Dist. restrs. and SS energy: 14.421 (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: 7
=====================================
Write number: 104
Temperature: 0.950000
Total energy: -466.999276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.999276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.665691 (E_RNA)
where:
Base-Base interactions energy: -310.796
where: short stacking energy: -136.914
Base-Backbone interact. energy: -0.966
local terms energy: -163.904059
where:
bonds (distance) C4'-P energy: -32.330
bonds (distance) P-C4' energy: -31.719
flat angles C4'-P-C4' energy: -34.612
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: -44.343
Dist. restrs. and SS energy: 8.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -460.934638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.934638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.551261 (E_RNA)
where:
Base-Base interactions energy: -305.643
where: short stacking energy: -132.636
Base-Backbone interact. energy: -1.013
local terms energy: -161.233904
where:
bonds (distance) C4'-P energy: -33.445
bonds (distance) P-C4' energy: -35.562
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -18.538
tors. eta vs tors. theta energy: -42.720
Dist. restrs. and SS energy: 6.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -443.051389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.051389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.401213 (E_RNA)
where:
Base-Base interactions energy: -292.542
where: short stacking energy: -129.135
Base-Backbone interact. energy: -0.952
local terms energy: -160.908023
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -34.906
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -25.884
tors. eta vs tors. theta energy: -38.942
Dist. restrs. and SS energy: 11.350 (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: 10
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -370.208641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.208641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.764053 (E_RNA)
where:
Base-Base interactions energy: -244.465
where: short stacking energy: -85.911
Base-Backbone interact. energy: 0.958
local terms energy: -140.257100
where:
bonds (distance) C4'-P energy: -31.017
bonds (distance) P-C4' energy: -32.513
flat angles C4'-P-C4' energy: -35.128
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -28.334
Dist. restrs. and SS energy: 13.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -357.390033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.390033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.173358 (E_RNA)
where:
Base-Base interactions energy: -218.278
where: short stacking energy: -88.962
Base-Backbone interact. energy: -0.075
local terms energy: -148.685200
where:
bonds (distance) C4'-P energy: -32.306
bonds (distance) P-C4' energy: -25.680
flat angles C4'-P-C4' energy: -37.552
flat angles P-C4'-P energy: -28.938
tors. eta vs tors. theta energy: -24.209
Dist. restrs. and SS energy: 8.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 104
Temperature: 1.200000
Total energy: -346.177771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.177771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.311583 (E_RNA)
where:
Base-Base interactions energy: -241.493
where: short stacking energy: -107.895
Base-Backbone interact. energy: -0.147
local terms energy: -128.671116
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -23.162
flat angles P-C4'-P energy: -20.471
tors. eta vs tors. theta energy: -27.393
Dist. restrs. and SS energy: 24.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -259.881160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.881160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.939834 (E_RNA)
where:
Base-Base interactions energy: -154.961
where: short stacking energy: -81.505
Base-Backbone interact. energy: -0.400
local terms energy: -116.579640
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -28.778
flat angles P-C4'-P energy: -11.335
tors. eta vs tors. theta energy: -20.533
Dist. restrs. and SS energy: 12.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -193.563207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.563207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.776416 (E_RNA)
where:
Base-Base interactions energy: -111.665
where: short stacking energy: -66.832
Base-Backbone interact. energy: -1.314
local terms energy: -97.985179
where:
bonds (distance) C4'-P energy: -22.389
bonds (distance) P-C4' energy: -22.750
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -15.816
tors. eta vs tors. theta energy: -9.676
Dist. restrs. and SS energy: 17.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -161.416061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.416061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.224486 (E_RNA)
where:
Base-Base interactions energy: -86.390
where: short stacking energy: -47.490
Base-Backbone interact. energy: -1.111
local terms energy: -92.723461
where:
bonds (distance) C4'-P energy: -17.678
bonds (distance) P-C4' energy: -32.052
flat angles C4'-P-C4' energy: -29.495
flat angles P-C4'-P energy: -12.861
tors. eta vs tors. theta energy: -0.637
Dist. restrs. and SS energy: 18.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -521.216497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.667161 (E_RNA)
where:
Base-Base interactions energy: -357.280
where: short stacking energy: -167.625
Base-Backbone interact. energy: 0.898
local terms energy: -177.284642
where:
bonds (distance) C4'-P energy: -34.071
bonds (distance) P-C4' energy: -36.169
flat angles C4'-P-C4' energy: -35.942
flat angles P-C4'-P energy: -20.521
tors. eta vs tors. theta energy: -50.581
Dist. restrs. and SS energy: 12.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -478.305525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.305525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.510196 (E_RNA)
where:
Base-Base interactions energy: -332.618
where: short stacking energy: -129.794
Base-Backbone interact. energy: -0.391
local terms energy: -155.501357
where:
bonds (distance) C4'-P energy: -32.046
bonds (distance) P-C4' energy: -29.711
flat angles C4'-P-C4' energy: -35.166
flat angles P-C4'-P energy: -21.152
tors. eta vs tors. theta energy: -37.426
Dist. restrs. and SS energy: 10.205 (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: 7
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -472.501028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.501028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.761791 (E_RNA)
where:
Base-Base interactions energy: -311.356
where: short stacking energy: -139.995
Base-Backbone interact. energy: -0.541
local terms energy: -170.865097
where:
bonds (distance) C4'-P energy: -33.070
bonds (distance) P-C4' energy: -32.374
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -27.766
tors. eta vs tors. theta energy: -47.759
Dist. restrs. and SS energy: 10.261 (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: 10
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -396.124833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.124833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.332946 (E_RNA)
where:
Base-Base interactions energy: -266.511
where: short stacking energy: -115.519
Base-Backbone interact. energy: 0.635
local terms energy: -144.310439
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -32.139
flat angles P-C4'-P energy: -23.689
tors. eta vs tors. theta energy: -26.493
Dist. restrs. and SS energy: 13.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -441.821377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.821377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.659086 (E_RNA)
where:
Base-Base interactions energy: -290.229
where: short stacking energy: -133.016
Base-Backbone interact. energy: -1.712
local terms energy: -160.718446
where:
bonds (distance) C4'-P energy: -31.659
bonds (distance) P-C4' energy: -33.996
flat angles C4'-P-C4' energy: -33.666
flat angles P-C4'-P energy: -17.090
tors. eta vs tors. theta energy: -44.307
Dist. restrs. and SS energy: 10.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -342.572941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.572941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.661538 (E_RNA)
where:
Base-Base interactions energy: -219.303
where: short stacking energy: -109.773
Base-Backbone interact. energy: -0.800
local terms energy: -133.558324
where:
bonds (distance) C4'-P energy: -23.603
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -31.505
Dist. restrs. and SS energy: 11.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -373.770436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.770436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.673432 (E_RNA)
where:
Base-Base interactions energy: -256.040
where: short stacking energy: -108.921
Base-Backbone interact. energy: -0.112
local terms energy: -134.521764
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -31.823
flat angles P-C4'-P energy: -13.905
tors. eta vs tors. theta energy: -33.221
Dist. restrs. and SS energy: 16.903 (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: 5
=====================================
Write number: 105
Temperature: 1.250000
Total energy: -270.424631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.424631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.617048 (E_RNA)
where:
Base-Base interactions energy: -154.050
where: short stacking energy: -66.139
Base-Backbone interact. energy: -0.270
local terms energy: -131.794609
where:
bonds (distance) C4'-P energy: -28.750
bonds (distance) P-C4' energy: -38.594
flat angles C4'-P-C4' energy: -32.654
flat angles P-C4'-P energy: -10.487
tors. eta vs tors. theta energy: -21.310
Dist. restrs. and SS energy: 15.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -157.070325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.070325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.905171 (E_RNA)
where:
Base-Base interactions energy: -77.758
where: short stacking energy: -38.319
Base-Backbone interact. energy: 0.706
local terms energy: -88.852825
where:
bonds (distance) C4'-P energy: -33.558
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -23.902
flat angles P-C4'-P energy: -10.261
tors. eta vs tors. theta energy: 10.558
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: 10, replica: 8
=====================================
Write number: 105
Temperature: 1.350000
Total energy: -157.555685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.555685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.573764 (E_RNA)
where:
Base-Base interactions energy: -86.546
where: short stacking energy: -42.542
Base-Backbone interact. energy: 0.924
local terms energy: -95.952224
where:
bonds (distance) C4'-P energy: -23.492
bonds (distance) P-C4' energy: -28.879
flat angles C4'-P-C4' energy: -21.254
flat angles P-C4'-P energy: -20.398
tors. eta vs tors. theta energy: -1.929
Dist. restrs. and SS energy: 24.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -514.104235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.104235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.305929 (E_RNA)
where:
Base-Base interactions energy: -350.848
where: short stacking energy: -158.683
Base-Backbone interact. energy: -0.791
local terms energy: -174.667493
where:
bonds (distance) C4'-P energy: -30.158
bonds (distance) P-C4' energy: -36.828
flat angles C4'-P-C4' energy: -34.387
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -49.695
Dist. restrs. and SS energy: 12.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -472.542330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.542330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.298050 (E_RNA)
where:
Base-Base interactions energy: -316.469
where: short stacking energy: -124.596
Base-Backbone interact. energy: -1.012
local terms energy: -163.816629
where:
bonds (distance) C4'-P energy: -36.661
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -36.569
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -38.213
Dist. restrs. and SS energy: 8.756 (S_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: 1.000000
Total energy: -472.197036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.197036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.934585 (E_RNA)
where:
Base-Base interactions energy: -304.714
where: short stacking energy: -134.994
Base-Backbone interact. energy: -0.884
local terms energy: -175.336644
where:
bonds (distance) C4'-P energy: -38.826
bonds (distance) P-C4' energy: -37.958
flat angles C4'-P-C4' energy: -33.691
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -44.711
Dist. restrs. and SS energy: 8.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -419.409877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.409877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.722747 (E_RNA)
where:
Base-Base interactions energy: -294.856
where: short stacking energy: -102.950
Base-Backbone interact. energy: -0.690
local terms energy: -138.176303
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -30.021
flat angles C4'-P-C4' energy: -32.086
flat angles P-C4'-P energy: -14.083
tors. eta vs tors. theta energy: -33.058
Dist. restrs. and SS energy: 14.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -431.094772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.094772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.094158 (E_RNA)
where:
Base-Base interactions energy: -291.353
where: short stacking energy: -114.975
Base-Backbone interact. energy: -0.801
local terms energy: -151.373072
where:
bonds (distance) C4'-P energy: -22.548
bonds (distance) P-C4' energy: -34.414
flat angles C4'-P-C4' energy: -29.444
flat angles P-C4'-P energy: -26.428
tors. eta vs tors. theta energy: -38.539
Dist. restrs. and SS energy: 11.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.433 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -345.291325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.291325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.356320 (E_RNA)
where:
Base-Base interactions energy: -229.566
where: short stacking energy: -94.577
Base-Backbone interact. energy: 0.938
local terms energy: -126.728698
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -27.234
flat angles C4'-P-C4' energy: -25.906
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -22.214
Dist. restrs. and SS energy: 10.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -343.660553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.660553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.003972 (E_RNA)
where:
Base-Base interactions energy: -221.728
where: short stacking energy: -107.012
Base-Backbone interact. energy: -1.972
local terms energy: -133.303947
where:
bonds (distance) C4'-P energy: -32.474
bonds (distance) P-C4' energy: -25.654
flat angles C4'-P-C4' energy: -25.803
flat angles P-C4'-P energy: -18.502
tors. eta vs tors. theta energy: -30.870
Dist. restrs. and SS energy: 13.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -291.161868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.161868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.887784 (E_RNA)
where:
Base-Base interactions energy: -185.148
where: short stacking energy: -81.958
Base-Backbone interact. energy: -0.314
local terms energy: -117.425239
where:
bonds (distance) C4'-P energy: -26.287
bonds (distance) P-C4' energy: -22.025
flat angles C4'-P-C4' energy: -36.264
flat angles P-C4'-P energy: -16.733
tors. eta vs tors. theta energy: -16.116
Dist. restrs. and SS energy: 11.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -175.199241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.199241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.940786 (E_RNA)
where:
Base-Base interactions energy: -89.849
where: short stacking energy: -49.536
Base-Backbone interact. energy: 0.816
local terms energy: -103.908007
where:
bonds (distance) C4'-P energy: -24.026
bonds (distance) P-C4' energy: -35.013
flat angles C4'-P-C4' energy: -24.754
flat angles P-C4'-P energy: -15.990
tors. eta vs tors. theta energy: -4.124
Dist. restrs. and SS energy: 17.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -153.861554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.861554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.895434 (E_RNA)
where:
Base-Base interactions energy: -72.485
where: short stacking energy: -42.322
Base-Backbone interact. energy: -0.547
local terms energy: -96.863251
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -34.696
flat angles C4'-P-C4' energy: -34.660
flat angles P-C4'-P energy: -8.300
tors. eta vs tors. theta energy: 1.267
Dist. restrs. and SS energy: 16.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -523.400269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.400269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.175399 (E_RNA)
where:
Base-Base interactions energy: -357.796
where: short stacking energy: -157.764
Base-Backbone interact. energy: -0.773
local terms energy: -175.605679
where:
bonds (distance) C4'-P energy: -34.118
bonds (distance) P-C4' energy: -36.090
flat angles C4'-P-C4' energy: -38.753
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -51.534
Dist. restrs. and SS energy: 10.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 107
Temperature: 0.950000
Total energy: -462.353231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.353231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.350566 (E_RNA)
where:
Base-Base interactions energy: -299.033
where: short stacking energy: -143.068
Base-Backbone interact. energy: -0.109
local terms energy: -171.209027
where:
bonds (distance) C4'-P energy: -38.259
bonds (distance) P-C4' energy: -34.325
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -46.013
Dist. restrs. and SS energy: 7.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -449.181395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.181395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.346670 (E_RNA)
where:
Base-Base interactions energy: -311.627
where: short stacking energy: -123.925
Base-Backbone interact. energy: -0.470
local terms energy: -150.250431
where:
bonds (distance) C4'-P energy: -24.237
bonds (distance) P-C4' energy: -37.381
flat angles C4'-P-C4' energy: -30.267
flat angles P-C4'-P energy: -24.260
tors. eta vs tors. theta energy: -34.106
Dist. restrs. and SS energy: 13.165 (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: 1
=====================================
Write number: 107
Temperature: 1.050000
Total energy: -426.691997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.691997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.924242 (E_RNA)
where:
Base-Base interactions energy: -288.067
where: short stacking energy: -125.391
Base-Backbone interact. energy: -0.423
local terms energy: -149.433822
where:
bonds (distance) C4'-P energy: -26.147
bonds (distance) P-C4' energy: -34.208
flat angles C4'-P-C4' energy: -34.550
flat angles P-C4'-P energy: -16.191
tors. eta vs tors. theta energy: -38.338
Dist. restrs. and SS energy: 11.232 (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: 10
=====================================
Write number: 107
Temperature: 1.100000
Total energy: -406.007073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.007073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.212616 (E_RNA)
where:
Base-Base interactions energy: -286.853
where: short stacking energy: -101.096
Base-Backbone interact. energy: 0.244
local terms energy: -134.604150
where:
bonds (distance) C4'-P energy: -18.693
bonds (distance) P-C4' energy: -34.675
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -29.645
Dist. restrs. and SS energy: 15.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -313.386381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.386381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.285797 (E_RNA)
where:
Base-Base interactions energy: -194.087
where: short stacking energy: -106.090
Base-Backbone interact. energy: 0.163
local terms energy: -131.361721
where:
bonds (distance) C4'-P energy: -27.123
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -22.190
flat angles P-C4'-P energy: -21.593
tors. eta vs tors. theta energy: -30.830
Dist. restrs. and SS energy: 11.899 (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: 6
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -317.282434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.282434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.047074 (E_RNA)
where:
Base-Base interactions energy: -197.128
where: short stacking energy: -87.297
Base-Backbone interact. energy: -0.740
local terms energy: -134.179223
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -32.612
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -24.166
Dist. restrs. and SS energy: 14.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 107
Temperature: 1.250000
Total energy: -269.795782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.795782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.507143 (E_RNA)
where:
Base-Base interactions energy: -160.671
where: short stacking energy: -77.116
Base-Backbone interact. energy: -0.762
local terms energy: -125.158193
where:
bonds (distance) C4'-P energy: -32.049
bonds (distance) P-C4' energy: -30.459
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -12.662
Dist. restrs. and SS energy: 13.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.084 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -157.773351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.773351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.914298 (E_RNA)
where:
Base-Base interactions energy: -89.319
where: short stacking energy: -60.997
Base-Backbone interact. energy: -0.632
local terms energy: -78.963800
where:
bonds (distance) C4'-P energy: -22.000
bonds (distance) P-C4' energy: -24.154
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -14.450
tors. eta vs tors. theta energy: 8.361
Dist. restrs. and SS energy: 11.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -199.498052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.498052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.904171 (E_RNA)
where:
Base-Base interactions energy: -117.331
where: short stacking energy: -50.885
Base-Backbone interact. energy: -1.257
local terms energy: -92.316931
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -22.809
flat angles C4'-P-C4' energy: -21.286
flat angles P-C4'-P energy: -15.278
tors. eta vs tors. theta energy: -7.532
Dist. restrs. and SS energy: 11.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -523.495770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.495770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.204357 (E_RNA)
where:
Base-Base interactions energy: -365.302
where: short stacking energy: -149.672
Base-Backbone interact. energy: -1.042
local terms energy: -166.860371
where:
bonds (distance) C4'-P energy: -33.710
bonds (distance) P-C4' energy: -22.013
flat angles C4'-P-C4' energy: -34.164
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -51.470
Dist. restrs. and SS energy: 9.709 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -466.671840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.671840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.608668 (E_RNA)
where:
Base-Base interactions energy: -312.336
where: short stacking energy: -130.896
Base-Backbone interact. energy: 1.239
local terms energy: -164.511384
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -38.701
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -38.863
Dist. restrs. and SS energy: 8.937 (S_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: 108
Temperature: 1.000000
Total energy: -462.590358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.590358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.923443 (E_RNA)
where:
Base-Base interactions energy: -321.388
where: short stacking energy: -131.004
Base-Backbone interact. energy: -0.541
local terms energy: -153.993884
where:
bonds (distance) C4'-P energy: -30.251
bonds (distance) P-C4' energy: -35.313
flat angles C4'-P-C4' energy: -32.309
flat angles P-C4'-P energy: -22.393
tors. eta vs tors. theta energy: -33.728
Dist. restrs. and SS energy: 13.333 (S_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: 1.050000
Total energy: -422.959279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.959279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.281004 (E_RNA)
where:
Base-Base interactions energy: -271.805
where: short stacking energy: -127.051
Base-Backbone interact. energy: -0.413
local terms energy: -167.063056
where:
bonds (distance) C4'-P energy: -36.383
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -34.525
flat angles P-C4'-P energy: -28.247
tors. eta vs tors. theta energy: -33.641
Dist. restrs. and SS energy: 16.322 (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: 10
=====================================
Write number: 108
Temperature: 1.100000
Total energy: -432.824275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.824275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.551964 (E_RNA)
where:
Base-Base interactions energy: -300.260
where: short stacking energy: -116.128
Base-Backbone interact. energy: -0.585
local terms energy: -152.706651
where:
bonds (distance) C4'-P energy: -32.423
bonds (distance) P-C4' energy: -34.154
flat angles C4'-P-C4' energy: -33.749
flat angles P-C4'-P energy: -16.590
tors. eta vs tors. theta energy: -35.792
Dist. restrs. and SS energy: 20.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -388.495309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.495309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.285334 (E_RNA)
where:
Base-Base interactions energy: -267.108
where: short stacking energy: -109.814
Base-Backbone interact. energy: -0.359
local terms energy: -133.818001
where:
bonds (distance) C4'-P energy: -23.171
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -31.695
flat angles P-C4'-P energy: -20.798
tors. eta vs tors. theta energy: -28.329
Dist. restrs. and SS energy: 12.790 (S_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: 108
Temperature: 1.200000
Total energy: -268.489291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.489291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.055462 (E_RNA)
where:
Base-Base interactions energy: -153.078
where: short stacking energy: -59.334
Base-Backbone interact. energy: 0.755
local terms energy: -127.732686
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -37.089
flat angles C4'-P-C4' energy: -25.496
flat angles P-C4'-P energy: -23.511
tors. eta vs tors. theta energy: -9.496
Dist. restrs. and SS energy: 11.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -267.248320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.248320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.683802 (E_RNA)
where:
Base-Base interactions energy: -156.733
where: short stacking energy: -72.496
Base-Backbone interact. energy: -1.689
local terms energy: -126.261837
where:
bonds (distance) C4'-P energy: -34.041
bonds (distance) P-C4' energy: -30.150
flat angles C4'-P-C4' energy: -27.847
flat angles P-C4'-P energy: -13.567
tors. eta vs tors. theta energy: -20.657
Dist. restrs. and SS energy: 17.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -208.572828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.572828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.618181 (E_RNA)
where:
Base-Base interactions energy: -112.678
where: short stacking energy: -60.874
Base-Backbone interact. energy: -0.517
local terms energy: -106.422999
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -30.136
flat angles C4'-P-C4' energy: -26.997
flat angles P-C4'-P energy: -14.032
tors. eta vs tors. theta energy: -7.920
Dist. restrs. and SS energy: 11.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -144.231469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.231469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.644316 (E_RNA)
where:
Base-Base interactions energy: -69.070
where: short stacking energy: -40.380
Base-Backbone interact. energy: 0.922
local terms energy: -94.496378
where:
bonds (distance) C4'-P energy: -28.502
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -28.954
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: 3.285
Dist. restrs. and SS energy: 18.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -522.816911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.816911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.887942 (E_RNA)
where:
Base-Base interactions energy: -360.212
where: short stacking energy: -143.702
Base-Backbone interact. energy: 1.957
local terms energy: -176.632823
where:
bonds (distance) C4'-P energy: -33.253
bonds (distance) P-C4' energy: -33.714
flat angles C4'-P-C4' energy: -40.358
flat angles P-C4'-P energy: -21.102
tors. eta vs tors. theta energy: -48.206
Dist. restrs. and SS energy: 12.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -499.072125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.072125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.430595 (E_RNA)
where:
Base-Base interactions energy: -346.021
where: short stacking energy: -131.040
Base-Backbone interact. energy: -0.209
local terms energy: -159.200623
where:
bonds (distance) C4'-P energy: -31.721
bonds (distance) P-C4' energy: -29.598
flat angles C4'-P-C4' energy: -36.486
flat angles P-C4'-P energy: -23.808
tors. eta vs tors. theta energy: -37.587
Dist. restrs. and SS energy: 6.358 (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: 7
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -445.157707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.157707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.199988 (E_RNA)
where:
Base-Base interactions energy: -292.454
where: short stacking energy: -124.568
Base-Backbone interact. energy: -0.404
local terms energy: -159.342146
where:
bonds (distance) C4'-P energy: -35.283
bonds (distance) P-C4' energy: -41.185
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -11.288
tors. eta vs tors. theta energy: -39.285
Dist. restrs. and SS energy: 7.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -445.023541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.023541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.051829 (E_RNA)
where:
Base-Base interactions energy: -320.984
where: short stacking energy: -121.411
Base-Backbone interact. energy: -1.148
local terms energy: -140.919632
where:
bonds (distance) C4'-P energy: -30.504
bonds (distance) P-C4' energy: -29.229
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -19.301
tors. eta vs tors. theta energy: -34.246
Dist. restrs. and SS energy: 18.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -415.799644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.799644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.119027 (E_RNA)
where:
Base-Base interactions energy: -281.580
where: short stacking energy: -125.089
Base-Backbone interact. energy: -0.529
local terms energy: -151.010560
where:
bonds (distance) C4'-P energy: -21.418
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -31.416
flat angles P-C4'-P energy: -21.649
tors. eta vs tors. theta energy: -42.390
Dist. restrs. and SS energy: 17.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -419.489770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.489770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.783447 (E_RNA)
where:
Base-Base interactions energy: -288.475
where: short stacking energy: -111.210
Base-Backbone interact. energy: 0.020
local terms energy: -145.328470
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -30.797
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -19.311
tors. eta vs tors. theta energy: -34.986
Dist. restrs. and SS energy: 14.294 (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: 5
=====================================
Write number: 109
Temperature: 1.200000
Total energy: -276.824020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.824020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.578122 (E_RNA)
where:
Base-Base interactions energy: -167.285
where: short stacking energy: -88.076
Base-Backbone interact. energy: -1.401
local terms energy: -119.892262
where:
bonds (distance) C4'-P energy: -18.421
bonds (distance) P-C4' energy: -33.800
flat angles C4'-P-C4' energy: -29.038
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -17.508
Dist. restrs. and SS energy: 11.754 (S_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: 109
Temperature: 1.250000
Total energy: -217.894462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.894462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.546725 (E_RNA)
where:
Base-Base interactions energy: -133.640
where: short stacking energy: -55.406
Base-Backbone interact. energy: -0.390
local terms energy: -106.516196
where:
bonds (distance) C4'-P energy: -32.186
bonds (distance) P-C4' energy: -23.441
flat angles C4'-P-C4' energy: -25.143
flat angles P-C4'-P energy: -20.410
tors. eta vs tors. theta energy: -5.336
Dist. restrs. and SS energy: 22.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -155.401621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.401621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.482191 (E_RNA)
where:
Base-Base interactions energy: -67.016
where: short stacking energy: -35.463
Base-Backbone interact. energy: -0.341
local terms energy: -100.124621
where:
bonds (distance) C4'-P energy: -32.302
bonds (distance) P-C4' energy: -36.739
flat angles C4'-P-C4' energy: -22.897
flat angles P-C4'-P energy: -11.980
tors. eta vs tors. theta energy: 3.794
Dist. restrs. and SS energy: 12.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -148.905373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.905373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.921361 (E_RNA)
where:
Base-Base interactions energy: -79.634
where: short stacking energy: -41.217
Base-Backbone interact. energy: -1.405
local terms energy: -79.883190
where:
bonds (distance) C4'-P energy: -34.584
bonds (distance) P-C4' energy: -20.518
flat angles C4'-P-C4' energy: -19.352
flat angles P-C4'-P energy: -5.985
tors. eta vs tors. theta energy: 0.555
Dist. restrs. and SS energy: 12.016 (S_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: 110
Temperature: 0.900000
Total energy: -522.099158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.099158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.512941 (E_RNA)
where:
Base-Base interactions energy: -363.498
where: short stacking energy: -143.454
Base-Backbone interact. energy: -2.356
local terms energy: -163.659568
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -35.785
flat angles P-C4'-P energy: -28.359
tors. eta vs tors. theta energy: -37.834
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: 2, replica: 3
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -514.970661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.970661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.208317 (E_RNA)
where:
Base-Base interactions energy: -357.194
where: short stacking energy: -159.638
Base-Backbone interact. energy: 0.370
local terms energy: -169.383777
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -29.313
flat angles C4'-P-C4' energy: -37.534
flat angles P-C4'-P energy: -21.110
tors. eta vs tors. theta energy: -49.664
Dist. restrs. and SS energy: 11.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -455.242376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.242376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.593565 (E_RNA)
where:
Base-Base interactions energy: -324.268
where: short stacking energy: -136.800
Base-Backbone interact. energy: 2.146
local terms energy: -152.783797
where:
bonds (distance) C4'-P energy: -30.102
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -37.353
Dist. restrs. and SS energy: 17.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -452.506216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.506216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.908370 (E_RNA)
where:
Base-Base interactions energy: -289.694
where: short stacking energy: -145.108
Base-Backbone interact. energy: -0.746
local terms energy: -169.468182
where:
bonds (distance) C4'-P energy: -31.062
bonds (distance) P-C4' energy: -30.712
flat angles C4'-P-C4' energy: -38.272
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -46.466
Dist. restrs. and SS energy: 7.402 (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: 9
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -464.969760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.969760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.207908 (E_RNA)
where:
Base-Base interactions energy: -323.638
where: short stacking energy: -128.739
Base-Backbone interact. energy: -0.748
local terms energy: -154.821794
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -35.626
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -39.568
Dist. restrs. and SS energy: 14.238 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -364.715537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.715537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.392355 (E_RNA)
where:
Base-Base interactions energy: -236.754
where: short stacking energy: -101.396
Base-Backbone interact. energy: -0.859
local terms energy: -143.779107
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -21.361
tors. eta vs tors. theta energy: -36.029
Dist. restrs. and SS energy: 16.677 (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: 5
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -272.081277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.081277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.851157 (E_RNA)
where:
Base-Base interactions energy: -163.189
where: short stacking energy: -95.943
Base-Backbone interact. energy: -1.066
local terms energy: -120.596796
where:
bonds (distance) C4'-P energy: -27.916
bonds (distance) P-C4' energy: -30.637
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -17.967
tors. eta vs tors. theta energy: -17.144
Dist. restrs. and SS energy: 12.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -208.326249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.326249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.616950 (E_RNA)
where:
Base-Base interactions energy: -102.125
where: short stacking energy: -45.432
Base-Backbone interact. energy: -1.716
local terms energy: -113.775912
where:
bonds (distance) C4'-P energy: -29.615
bonds (distance) P-C4' energy: -36.250
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -16.921
tors. eta vs tors. theta energy: -1.409
Dist. restrs. and SS energy: 9.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -148.146322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.146322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.038836 (E_RNA)
where:
Base-Base interactions energy: -60.013
where: short stacking energy: -40.284
Base-Backbone interact. energy: -0.910
local terms energy: -97.115898
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -34.050
flat angles C4'-P-C4' energy: -27.137
flat angles P-C4'-P energy: -11.056
tors. eta vs tors. theta energy: 0.407
Dist. restrs. and SS energy: 9.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -143.226848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.226848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.787187 (E_RNA)
where:
Base-Base interactions energy: -54.361
where: short stacking energy: -38.054
Base-Backbone interact. energy: -0.435
local terms energy: -99.991371
where:
bonds (distance) C4'-P energy: -28.079
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -27.168
flat angles P-C4'-P energy: -8.577
tors. eta vs tors. theta energy: -1.708
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: 2
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -504.145526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.145526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.281583 (E_RNA)
where:
Base-Base interactions energy: -364.318
where: short stacking energy: -140.867
Base-Backbone interact. energy: 3.406
local terms energy: -151.370113
where:
bonds (distance) C4'-P energy: -28.471
bonds (distance) P-C4' energy: -33.084
flat angles C4'-P-C4' energy: -36.284
flat angles P-C4'-P energy: -16.252
tors. eta vs tors. theta energy: -37.279
Dist. restrs. and SS energy: 8.136 (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: 3
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -511.511577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.511577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.137766 (E_RNA)
where:
Base-Base interactions energy: -361.031
where: short stacking energy: -147.533
Base-Backbone interact. energy: -0.349
local terms energy: -161.758249
where:
bonds (distance) C4'-P energy: -25.742
bonds (distance) P-C4' energy: -35.410
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -23.708
tors. eta vs tors. theta energy: -50.317
Dist. restrs. and SS energy: 11.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -457.468456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.468456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.676338 (E_RNA)
where:
Base-Base interactions energy: -323.293
where: short stacking energy: -139.594
Base-Backbone interact. energy: -0.466
local terms energy: -150.918101
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -33.977
flat angles C4'-P-C4' energy: -31.467
flat angles P-C4'-P energy: -22.662
tors. eta vs tors. theta energy: -36.752
Dist. restrs. and SS energy: 17.208 (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: 9
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -454.856542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.856542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.888027 (E_RNA)
where:
Base-Base interactions energy: -327.520
where: short stacking energy: -118.299
Base-Backbone interact. energy: -0.206
local terms energy: -144.161662
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -34.900
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: -28.812
Dist. restrs. and SS energy: 17.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -438.684473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.684473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.210497 (E_RNA)
where:
Base-Base interactions energy: -300.947
where: short stacking energy: -137.782
Base-Backbone interact. energy: -0.416
local terms energy: -146.846804
where:
bonds (distance) C4'-P energy: -22.922
bonds (distance) P-C4' energy: -26.574
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -19.075
tors. eta vs tors. theta energy: -44.847
Dist. restrs. and SS energy: 9.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -376.602354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.602354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.719495 (E_RNA)
where:
Base-Base interactions energy: -259.332
where: short stacking energy: -131.087
Base-Backbone interact. energy: 2.703
local terms energy: -134.089836
where:
bonds (distance) C4'-P energy: -26.912
bonds (distance) P-C4' energy: -26.346
flat angles C4'-P-C4' energy: -22.986
flat angles P-C4'-P energy: -23.023
tors. eta vs tors. theta energy: -34.823
Dist. restrs. and SS energy: 14.117 (S_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: 111
Temperature: 1.200000
Total energy: -270.357442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.357442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.192988 (E_RNA)
where:
Base-Base interactions energy: -165.421
where: short stacking energy: -67.653
Base-Backbone interact. energy: 0.118
local terms energy: -117.890171
where:
bonds (distance) C4'-P energy: -23.394
bonds (distance) P-C4' energy: -27.677
flat angles C4'-P-C4' energy: -33.620
flat angles P-C4'-P energy: -17.858
tors. eta vs tors. theta energy: -15.340
Dist. restrs. and SS energy: 12.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -193.655801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.655801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.396827 (E_RNA)
where:
Base-Base interactions energy: -114.541
where: short stacking energy: -48.216
Base-Backbone interact. energy: -2.368
local terms energy: -90.487979
where:
bonds (distance) C4'-P energy: -25.727
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -17.804
flat angles P-C4'-P energy: -11.808
tors. eta vs tors. theta energy: -1.806
Dist. restrs. and SS energy: 13.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 111
Temperature: 1.300000
Total energy: -180.012037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.012037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.239399 (E_RNA)
where:
Base-Base interactions energy: -87.341
where: short stacking energy: -60.176
Base-Backbone interact. energy: -1.143
local terms energy: -106.755370
where:
bonds (distance) C4'-P energy: -27.274
bonds (distance) P-C4' energy: -27.147
flat angles C4'-P-C4' energy: -21.966
flat angles P-C4'-P energy: -25.116
tors. eta vs tors. theta energy: -5.252
Dist. restrs. and SS energy: 15.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 111
Temperature: 1.350000
Total energy: -162.153244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.153244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.378067 (E_RNA)
where:
Base-Base interactions energy: -98.035
where: short stacking energy: -36.168
Base-Backbone interact. energy: 0.319
local terms energy: -79.080782
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -25.934
flat angles C4'-P-C4' energy: -13.688
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: 0.386
Dist. restrs. and SS energy: 14.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -544.307502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.307502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.764349 (E_RNA)
where:
Base-Base interactions energy: -386.456
where: short stacking energy: -157.097
Base-Backbone interact. energy: -0.132
local terms energy: -169.176106
where:
bonds (distance) C4'-P energy: -32.232
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -37.853
flat angles P-C4'-P energy: -20.010
tors. eta vs tors. theta energy: -52.701
Dist. restrs. and SS energy: 11.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -504.086374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.086374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.035841 (E_RNA)
where:
Base-Base interactions energy: -349.306
where: short stacking energy: -130.003
Base-Backbone interact. energy: 0.818
local terms energy: -163.547324
where:
bonds (distance) C4'-P energy: -37.438
bonds (distance) P-C4' energy: -37.262
flat angles C4'-P-C4' energy: -29.223
flat angles P-C4'-P energy: -24.767
tors. eta vs tors. theta energy: -34.857
Dist. restrs. and SS energy: 7.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -463.613448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.613448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.485156 (E_RNA)
where:
Base-Base interactions energy: -330.602
where: short stacking energy: -141.990
Base-Backbone interact. energy: -0.226
local terms energy: -150.657165
where:
bonds (distance) C4'-P energy: -33.028
bonds (distance) P-C4' energy: -35.927
flat angles C4'-P-C4' energy: -31.178
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -31.804
Dist. restrs. and SS energy: 17.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -442.908447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.908447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.299838 (E_RNA)
where:
Base-Base interactions energy: -304.228
where: short stacking energy: -127.843
Base-Backbone interact. energy: -0.962
local terms energy: -156.110008
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -37.477
flat angles C4'-P-C4' energy: -27.338
flat angles P-C4'-P energy: -22.461
tors. eta vs tors. theta energy: -39.784
Dist. restrs. and SS energy: 18.391 (S_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: 112
Temperature: 1.100000
Total energy: -452.933258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.933258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.673496 (E_RNA)
where:
Base-Base interactions energy: -294.855
where: short stacking energy: -127.154
Base-Backbone interact. energy: -0.449
local terms energy: -167.369896
where:
bonds (distance) C4'-P energy: -32.678
bonds (distance) P-C4' energy: -36.339
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -41.350
Dist. restrs. and SS energy: 9.740 (S_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: 112
Temperature: 1.150000
Total energy: -378.726893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.726893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.516555 (E_RNA)
where:
Base-Base interactions energy: -249.019
where: short stacking energy: -112.965
Base-Backbone interact. energy: -0.312
local terms energy: -146.185289
where:
bonds (distance) C4'-P energy: -24.918
bonds (distance) P-C4' energy: -35.052
flat angles C4'-P-C4' energy: -26.628
flat angles P-C4'-P energy: -24.252
tors. eta vs tors. theta energy: -35.336
Dist. restrs. and SS energy: 16.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -214.857741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.857741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.584744 (E_RNA)
where:
Base-Base interactions energy: -127.021
where: short stacking energy: -75.192
Base-Backbone interact. energy: -0.103
local terms energy: -104.460692
where:
bonds (distance) C4'-P energy: -16.513
bonds (distance) P-C4' energy: -31.938
flat angles C4'-P-C4' energy: -24.450
flat angles P-C4'-P energy: -15.056
tors. eta vs tors. theta energy: -16.503
Dist. restrs. and SS energy: 16.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -287.986855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.986855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.832265 (E_RNA)
where:
Base-Base interactions energy: -189.714
where: short stacking energy: -78.152
Base-Backbone interact. energy: 2.055
local terms energy: -118.672918
where:
bonds (distance) C4'-P energy: -19.344
bonds (distance) P-C4' energy: -28.179
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -21.621
Dist. restrs. and SS energy: 15.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.500 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 112
Temperature: 1.300000
Total energy: -160.290226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.290226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.835725 (E_RNA)
where:
Base-Base interactions energy: -74.726
where: short stacking energy: -31.690
Base-Backbone interact. energy: -2.095
local terms energy: -101.014486
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -36.382
flat angles C4'-P-C4' energy: -25.113
flat angles P-C4'-P energy: -10.320
tors. eta vs tors. theta energy: -2.435
Dist. restrs. and SS energy: 17.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -153.729673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.729673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.936281 (E_RNA)
where:
Base-Base interactions energy: -73.480
where: short stacking energy: -37.569
Base-Backbone interact. energy: 0.132
local terms energy: -92.587650
where:
bonds (distance) C4'-P energy: -21.883
bonds (distance) P-C4' energy: -33.563
flat angles C4'-P-C4' energy: -23.873
flat angles P-C4'-P energy: -5.660
tors. eta vs tors. theta energy: -7.609
Dist. restrs. and SS energy: 12.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -539.774775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.774775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.562867 (E_RNA)
where:
Base-Base interactions energy: -371.464
where: short stacking energy: -153.091
Base-Backbone interact. energy: -1.139
local terms energy: -177.959321
where:
bonds (distance) C4'-P energy: -33.389
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -36.606
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -53.526
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: 2
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -519.663153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.663153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.917851 (E_RNA)
where:
Base-Base interactions energy: -368.685
where: short stacking energy: -138.167
Base-Backbone interact. energy: 0.064
local terms energy: -162.297119
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -37.279
flat angles C4'-P-C4' energy: -33.119
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -39.977
Dist. restrs. and SS energy: 11.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -493.461956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.461956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.789347 (E_RNA)
where:
Base-Base interactions energy: -348.614
where: short stacking energy: -127.447
Base-Backbone interact. energy: 1.369
local terms energy: -158.544090
where:
bonds (distance) C4'-P energy: -27.455
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -34.322
flat angles P-C4'-P energy: -29.089
tors. eta vs tors. theta energy: -36.139
Dist. restrs. and SS energy: 12.327 (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: 7
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -439.632863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.632863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.351409 (E_RNA)
where:
Base-Base interactions energy: -285.746
where: short stacking energy: -128.314
Base-Backbone interact. energy: -0.593
local terms energy: -167.012493
where:
bonds (distance) C4'-P energy: -34.006
bonds (distance) P-C4' energy: -31.680
flat angles C4'-P-C4' energy: -37.450
flat angles P-C4'-P energy: -22.446
tors. eta vs tors. theta energy: -41.431
Dist. restrs. and SS energy: 13.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -401.260036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.260036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.381118 (E_RNA)
where:
Base-Base interactions energy: -281.671
where: short stacking energy: -109.529
Base-Backbone interact. energy: -0.417
local terms energy: -138.292754
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -29.760
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -22.023
tors. eta vs tors. theta energy: -30.871
Dist. restrs. and SS energy: 19.121 (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: 1
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -373.054274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.054274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.321069 (E_RNA)
where:
Base-Base interactions energy: -252.810
where: short stacking energy: -117.343
Base-Backbone interact. energy: 2.154
local terms energy: -137.665305
where:
bonds (distance) C4'-P energy: -24.674
bonds (distance) P-C4' energy: -24.627
flat angles C4'-P-C4' energy: -27.079
flat angles P-C4'-P energy: -27.588
tors. eta vs tors. theta energy: -33.696
Dist. restrs. and SS energy: 15.267 (S_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: 113
Temperature: 1.200000
Total energy: -254.646169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.646169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.615014 (E_RNA)
where:
Base-Base interactions energy: -144.084
where: short stacking energy: -73.788
Base-Backbone interact. energy: -0.556
local terms energy: -120.974808
where:
bonds (distance) C4'-P energy: -30.782
bonds (distance) P-C4' energy: -26.631
flat angles C4'-P-C4' energy: -28.728
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -18.661
Dist. restrs. and SS energy: 10.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -256.747277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.747277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.947984 (E_RNA)
where:
Base-Base interactions energy: -159.430
where: short stacking energy: -77.837
Base-Backbone interact. energy: 3.369
local terms energy: -112.886868
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -26.052
flat angles C4'-P-C4' energy: -23.567
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -17.937
Dist. restrs. and SS energy: 12.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -167.975657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.975657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.444295 (E_RNA)
where:
Base-Base interactions energy: -75.788
where: short stacking energy: -45.855
Base-Backbone interact. energy: -0.767
local terms energy: -105.890119
where:
bonds (distance) C4'-P energy: -32.815
bonds (distance) P-C4' energy: -34.672
flat angles C4'-P-C4' energy: -24.854
flat angles P-C4'-P energy: -12.837
tors. eta vs tors. theta energy: -0.711
Dist. restrs. and SS energy: 14.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 113
Temperature: 1.350000
Total energy: -137.013559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.013559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.594244 (E_RNA)
where:
Base-Base interactions energy: -58.646
where: short stacking energy: -34.368
Base-Backbone interact. energy: -1.811
local terms energy: -85.137451
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -27.762
flat angles C4'-P-C4' energy: -15.486
flat angles P-C4'-P energy: -18.044
tors. eta vs tors. theta energy: 5.584
Dist. restrs. and SS energy: 8.581 (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: 2
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -525.325314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.325314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.901641 (E_RNA)
where:
Base-Base interactions energy: -378.139
where: short stacking energy: -139.790
Base-Backbone interact. energy: 1.450
local terms energy: -160.212435
where:
bonds (distance) C4'-P energy: -33.642
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -21.409
tors. eta vs tors. theta energy: -41.121
Dist. restrs. and SS energy: 11.576 (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: 3
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -528.832177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.832177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.609469 (E_RNA)
where:
Base-Base interactions energy: -361.700
where: short stacking energy: -156.820
Base-Backbone interact. energy: -0.857
local terms energy: -177.052507
where:
bonds (distance) C4'-P energy: -33.521
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -37.511
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -48.682
Dist. restrs. and SS energy: 10.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -472.746691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.746691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.267132 (E_RNA)
where:
Base-Base interactions energy: -331.335
where: short stacking energy: -127.376
Base-Backbone interact. energy: -0.304
local terms energy: -154.628428
where:
bonds (distance) C4'-P energy: -31.773
bonds (distance) P-C4' energy: -32.375
flat angles C4'-P-C4' energy: -31.761
flat angles P-C4'-P energy: -23.717
tors. eta vs tors. theta energy: -35.003
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: 4, replica: 7
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -436.579380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.579380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.299384 (E_RNA)
where:
Base-Base interactions energy: -289.772
where: short stacking energy: -125.085
Base-Backbone interact. energy: -0.488
local terms energy: -157.039340
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -35.781
flat angles P-C4'-P energy: -24.427
tors. eta vs tors. theta energy: -38.238
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: 5, replica: 10
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -405.689763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.689763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.149229 (E_RNA)
where:
Base-Base interactions energy: -283.298
where: short stacking energy: -123.003
Base-Backbone interact. energy: -0.411
local terms energy: -138.439378
where:
bonds (distance) C4'-P energy: -21.956
bonds (distance) P-C4' energy: -23.627
flat angles C4'-P-C4' energy: -33.055
flat angles P-C4'-P energy: -27.279
tors. eta vs tors. theta energy: -32.523
Dist. restrs. and SS energy: 16.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -380.704220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.704220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.020549 (E_RNA)
where:
Base-Base interactions energy: -262.348
where: short stacking energy: -113.701
Base-Backbone interact. energy: 0.208
local terms energy: -134.881369
where:
bonds (distance) C4'-P energy: -34.687
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -28.876
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -28.044
Dist. restrs. and SS energy: 16.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -284.671867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.671867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.731929 (E_RNA)
where:
Base-Base interactions energy: -157.289
where: short stacking energy: -75.892
Base-Backbone interact. energy: -1.039
local terms energy: -136.403902
where:
bonds (distance) C4'-P energy: -34.901
bonds (distance) P-C4' energy: -37.179
flat angles C4'-P-C4' energy: -26.165
flat angles P-C4'-P energy: -18.679
tors. eta vs tors. theta energy: -19.480
Dist. restrs. and SS energy: 10.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -247.853693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.853693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.137279 (E_RNA)
where:
Base-Base interactions energy: -154.167
where: short stacking energy: -60.130
Base-Backbone interact. energy: -1.162
local terms energy: -99.808214
where:
bonds (distance) C4'-P energy: -21.476
bonds (distance) P-C4' energy: -34.661
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -12.235
tors. eta vs tors. theta energy: -7.574
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: 9, replica: 4
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -162.702730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.702730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.412778 (E_RNA)
where:
Base-Base interactions energy: -91.238
where: short stacking energy: -59.172
Base-Backbone interact. energy: -0.356
local terms energy: -86.818863
where:
bonds (distance) C4'-P energy: -31.289
bonds (distance) P-C4' energy: -27.129
flat angles C4'-P-C4' energy: -15.105
flat angles P-C4'-P energy: -14.496
tors. eta vs tors. theta energy: 1.199
Dist. restrs. and SS energy: 15.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -130.780462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.780462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.324103 (E_RNA)
where:
Base-Base interactions energy: -48.562
where: short stacking energy: -31.268
Base-Backbone interact. energy: -1.119
local terms energy: -95.642477
where:
bonds (distance) C4'-P energy: -19.741
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -26.396
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -3.600
Dist. restrs. and SS energy: 14.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -526.017833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.017833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.350069 (E_RNA)
where:
Base-Base interactions energy: -367.554
where: short stacking energy: -144.486
Base-Backbone interact. energy: 0.038
local terms energy: -163.833884
where:
bonds (distance) C4'-P energy: -33.950
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -23.025
tors. eta vs tors. theta energy: -41.217
Dist. restrs. and SS energy: 5.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -521.531944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.531944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.462518 (E_RNA)
where:
Base-Base interactions energy: -377.786
where: short stacking energy: -148.569
Base-Backbone interact. energy: -0.991
local terms energy: -154.685812
where:
bonds (distance) C4'-P energy: -26.651
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -33.956
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -45.905
Dist. restrs. and SS energy: 11.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -487.769534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.769534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.430683 (E_RNA)
where:
Base-Base interactions energy: -356.029
where: short stacking energy: -130.591
Base-Backbone interact. energy: -0.514
local terms energy: -147.887537
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -32.245
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -37.117
Dist. restrs. and SS energy: 16.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 115
Temperature: 1.050000
Total energy: -448.118444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.118444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.615428 (E_RNA)
where:
Base-Base interactions energy: -297.845
where: short stacking energy: -135.977
Base-Backbone interact. energy: -1.380
local terms energy: -158.390355
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -22.086
tors. eta vs tors. theta energy: -41.965
Dist. restrs. and SS energy: 9.497 (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: 10
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -403.956726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.956726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.266029 (E_RNA)
where:
Base-Base interactions energy: -275.393
where: short stacking energy: -112.213
Base-Backbone interact. energy: 0.077
local terms energy: -147.949786
where:
bonds (distance) C4'-P energy: -30.995
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -33.699
flat angles P-C4'-P energy: -21.197
tors. eta vs tors. theta energy: -30.468
Dist. restrs. and SS energy: 19.309 (S_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: 1.150000
Total energy: -340.123714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.123714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.070088 (E_RNA)
where:
Base-Base interactions energy: -231.543
where: short stacking energy: -95.902
Base-Backbone interact. energy: -1.029
local terms energy: -125.962296
where:
bonds (distance) C4'-P energy: -22.748
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -21.717
tors. eta vs tors. theta energy: -24.137
Dist. restrs. and SS energy: 17.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -248.447390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.447390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.781233 (E_RNA)
where:
Base-Base interactions energy: -142.863
where: short stacking energy: -68.566
Base-Backbone interact. energy: -0.630
local terms energy: -115.288162
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -28.126
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -14.014
Dist. restrs. and SS energy: 10.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -265.950782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.950782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.568577 (E_RNA)
where:
Base-Base interactions energy: -151.199
where: short stacking energy: -80.129
Base-Backbone interact. energy: -1.528
local terms energy: -127.841146
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -36.239
flat angles C4'-P-C4' energy: -32.096
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -23.239
Dist. restrs. and SS energy: 14.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 115
Temperature: 1.300000
Total energy: -165.832804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.832804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.552431 (E_RNA)
where:
Base-Base interactions energy: -78.348
where: short stacking energy: -60.641
Base-Backbone interact. energy: 1.584
local terms energy: -103.787761
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -28.955
flat angles C4'-P-C4' energy: -18.511
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -8.906
Dist. restrs. and SS energy: 14.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -153.026815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.026815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.665573 (E_RNA)
where:
Base-Base interactions energy: -59.189
where: short stacking energy: -25.022
Base-Backbone interact. energy: -0.941
local terms energy: -105.348706
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -31.192
flat angles C4'-P-C4' energy: -30.464
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: 4.096
Dist. restrs. and SS energy: 11.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -534.024440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.024440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.821444 (E_RNA)
where:
Base-Base interactions energy: -377.201
where: short stacking energy: -146.709
Base-Backbone interact. energy: -1.547
local terms energy: -161.073967
where:
bonds (distance) C4'-P energy: -37.691
bonds (distance) P-C4' energy: -25.720
flat angles C4'-P-C4' energy: -33.739
flat angles P-C4'-P energy: -23.053
tors. eta vs tors. theta energy: -40.871
Dist. restrs. and SS energy: 5.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -511.935012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.935012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.573984 (E_RNA)
where:
Base-Base interactions energy: -354.717
where: short stacking energy: -148.363
Base-Backbone interact. energy: -0.498
local terms energy: -169.358293
where:
bonds (distance) C4'-P energy: -29.760
bonds (distance) P-C4' energy: -31.909
flat angles C4'-P-C4' energy: -35.018
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -47.438
Dist. restrs. and SS energy: 12.639 (S_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: 116
Temperature: 1.000000
Total energy: -453.093439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.093439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.967976 (E_RNA)
where:
Base-Base interactions energy: -297.332
where: short stacking energy: -133.967
Base-Backbone interact. energy: -2.043
local terms energy: -165.593764
where:
bonds (distance) C4'-P energy: -33.549
bonds (distance) P-C4' energy: -35.274
flat angles C4'-P-C4' energy: -36.978
flat angles P-C4'-P energy: -18.971
tors. eta vs tors. theta energy: -40.822
Dist. restrs. and SS energy: 11.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -459.021225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.021225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.937657 (E_RNA)
where:
Base-Base interactions energy: -324.046
where: short stacking energy: -126.297
Base-Backbone interact. energy: -0.394
local terms energy: -149.497560
where:
bonds (distance) C4'-P energy: -33.532
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -34.254
flat angles P-C4'-P energy: -18.676
tors. eta vs tors. theta energy: -36.698
Dist. restrs. and SS energy: 14.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -398.002932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.002932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.439352 (E_RNA)
where:
Base-Base interactions energy: -262.371
where: short stacking energy: -111.205
Base-Backbone interact. energy: -0.699
local terms energy: -150.369590
where:
bonds (distance) C4'-P energy: -24.112
bonds (distance) P-C4' energy: -35.276
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -35.219
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: 6, replica: 10
=====================================
Write number: 116
Temperature: 1.150000
Total energy: -378.975108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.975108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.161066 (E_RNA)
where:
Base-Base interactions energy: -261.074
where: short stacking energy: -112.712
Base-Backbone interact. energy: -0.151
local terms energy: -138.935777
where:
bonds (distance) C4'-P energy: -35.324
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -26.604
flat angles P-C4'-P energy: -20.153
tors. eta vs tors. theta energy: -27.555
Dist. restrs. and SS energy: 21.186 (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: 5
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -329.661595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.661595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.763565 (E_RNA)
where:
Base-Base interactions energy: -189.561
where: short stacking energy: -86.812
Base-Backbone interact. energy: -0.360
local terms energy: -147.843030
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -30.413
flat angles C4'-P-C4' energy: -33.020
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -33.224
Dist. restrs. and SS energy: 8.102 (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: 6
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -229.978668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.978668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.082695 (E_RNA)
where:
Base-Base interactions energy: -127.488
where: short stacking energy: -65.849
Base-Backbone interact. energy: -0.957
local terms energy: -112.637391
where:
bonds (distance) C4'-P energy: -20.247
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -25.406
flat angles P-C4'-P energy: -16.981
tors. eta vs tors. theta energy: -22.121
Dist. restrs. and SS energy: 11.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 116
Temperature: 1.300000
Total energy: -136.360827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.360827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.742535 (E_RNA)
where:
Base-Base interactions energy: -62.999
where: short stacking energy: -35.178
Base-Backbone interact. energy: 0.850
local terms energy: -85.593607
where:
bonds (distance) C4'-P energy: -22.237
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -24.918
flat angles P-C4'-P energy: -14.168
tors. eta vs tors. theta energy: 8.610
Dist. restrs. and SS energy: 11.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -143.962549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.962549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.977648 (E_RNA)
where:
Base-Base interactions energy: -68.173
where: short stacking energy: -51.041
Base-Backbone interact. energy: 0.936
local terms energy: -94.740702
where:
bonds (distance) C4'-P energy: -24.834
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -24.499
flat angles P-C4'-P energy: -15.697
tors. eta vs tors. theta energy: -1.590
Dist. restrs. and SS energy: 18.015 (S_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: 117
Temperature: 0.900000
Total energy: -524.147041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.147041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.200341 (E_RNA)
where:
Base-Base interactions energy: -363.578
where: short stacking energy: -133.707
Base-Backbone interact. energy: -0.135
local terms energy: -170.487113
where:
bonds (distance) C4'-P energy: -36.305
bonds (distance) P-C4' energy: -33.108
flat angles C4'-P-C4' energy: -40.942
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -43.591
Dist. restrs. and SS energy: 10.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -524.499950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.499950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.994036 (E_RNA)
where:
Base-Base interactions energy: -366.305
where: short stacking energy: -156.960
Base-Backbone interact. energy: 0.277
local terms energy: -171.966061
where:
bonds (distance) C4'-P energy: -29.970
bonds (distance) P-C4' energy: -32.775
flat angles C4'-P-C4' energy: -36.434
flat angles P-C4'-P energy: -20.964
tors. eta vs tors. theta energy: -51.824
Dist. restrs. and SS energy: 13.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -459.074238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.074238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.313862 (E_RNA)
where:
Base-Base interactions energy: -305.293
where: short stacking energy: -139.935
Base-Backbone interact. energy: -0.613
local terms energy: -163.408431
where:
bonds (distance) C4'-P energy: -31.231
bonds (distance) P-C4' energy: -37.072
flat angles C4'-P-C4' energy: -29.081
flat angles P-C4'-P energy: -23.777
tors. eta vs tors. theta energy: -42.249
Dist. restrs. and SS energy: 10.240 (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: 9
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -449.549036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.549036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.727479 (E_RNA)
where:
Base-Base interactions energy: -313.260
where: short stacking energy: -119.656
Base-Backbone interact. energy: -0.066
local terms energy: -151.401914
where:
bonds (distance) C4'-P energy: -35.249
bonds (distance) P-C4' energy: -30.860
flat angles C4'-P-C4' energy: -29.032
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -31.286
Dist. restrs. and SS energy: 15.178 (S_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: 117
Temperature: 1.100000
Total energy: -398.636772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.636772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.799380 (E_RNA)
where:
Base-Base interactions energy: -270.152
where: short stacking energy: -116.493
Base-Backbone interact. energy: -1.215
local terms energy: -141.432551
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -30.735
flat angles P-C4'-P energy: -16.118
tors. eta vs tors. theta energy: -38.372
Dist. restrs. and SS energy: 14.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 117
Temperature: 1.150000
Total energy: -360.496914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.496914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.602586 (E_RNA)
where:
Base-Base interactions energy: -243.450
where: short stacking energy: -99.664
Base-Backbone interact. energy: -0.361
local terms energy: -127.792021
where:
bonds (distance) C4'-P energy: -31.754
bonds (distance) P-C4' energy: -30.293
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: -27.558
Dist. restrs. and SS energy: 11.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -315.317605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.317605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.642367 (E_RNA)
where:
Base-Base interactions energy: -202.999
where: short stacking energy: -89.096
Base-Backbone interact. energy: -0.581
local terms energy: -121.062878
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -26.950
flat angles P-C4'-P energy: -13.597
tors. eta vs tors. theta energy: -27.767
Dist. restrs. and SS energy: 9.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -171.033029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.033029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.360979 (E_RNA)
where:
Base-Base interactions energy: -92.180
where: short stacking energy: -56.789
Base-Backbone interact. energy: -0.691
local terms energy: -94.490225
where:
bonds (distance) C4'-P energy: -16.390
bonds (distance) P-C4' energy: -31.310
flat angles C4'-P-C4' energy: -24.524
flat angles P-C4'-P energy: -9.633
tors. eta vs tors. theta energy: -12.634
Dist. restrs. and SS energy: 16.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -150.000020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.000020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.319070 (E_RNA)
where:
Base-Base interactions energy: -63.068
where: short stacking energy: -51.724
Base-Backbone interact. energy: 0.641
local terms energy: -97.891962
where:
bonds (distance) C4'-P energy: -35.961
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -22.107
flat angles P-C4'-P energy: -9.808
tors. eta vs tors. theta energy: -1.563
Dist. restrs. and SS energy: 10.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 117
Temperature: 1.350000
Total energy: -141.200610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.200610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.662945 (E_RNA)
where:
Base-Base interactions energy: -61.261
where: short stacking energy: -33.176
Base-Backbone interact. energy: -0.370
local terms energy: -97.031991
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -35.505
flat angles C4'-P-C4' energy: -18.476
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: 2.484
Dist. restrs. and SS energy: 17.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -539.970794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.970794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.372516 (E_RNA)
where:
Base-Base interactions energy: -374.035
where: short stacking energy: -150.426
Base-Backbone interact. energy: -0.713
local terms energy: -176.624535
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -33.164
flat angles C4'-P-C4' energy: -38.939
flat angles P-C4'-P energy: -22.964
tors. eta vs tors. theta energy: -50.083
Dist. restrs. and SS energy: 11.402 (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: 2
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -511.977536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.977536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.609778 (E_RNA)
where:
Base-Base interactions energy: -363.043
where: short stacking energy: -128.661
Base-Backbone interact. energy: 0.059
local terms energy: -156.625332
where:
bonds (distance) C4'-P energy: -28.386
bonds (distance) P-C4' energy: -35.226
flat angles C4'-P-C4' energy: -35.742
flat angles P-C4'-P energy: -18.140
tors. eta vs tors. theta energy: -39.131
Dist. restrs. and SS energy: 7.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -451.473893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.473893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.004568 (E_RNA)
where:
Base-Base interactions energy: -325.266
where: short stacking energy: -112.848
Base-Backbone interact. energy: 0.213
local terms energy: -142.951648
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -22.301
flat angles C4'-P-C4' energy: -30.250
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -36.362
Dist. restrs. and SS energy: 16.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -440.736876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.736876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.042314 (E_RNA)
where:
Base-Base interactions energy: -291.715
where: short stacking energy: -131.065
Base-Backbone interact. energy: -0.432
local terms energy: -162.895545
where:
bonds (distance) C4'-P energy: -33.866
bonds (distance) P-C4' energy: -36.148
flat angles C4'-P-C4' energy: -32.246
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -38.406
Dist. restrs. and SS energy: 14.305 (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: 10
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -333.119519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.119519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.439758 (E_RNA)
where:
Base-Base interactions energy: -214.057
where: short stacking energy: -103.664
Base-Backbone interact. energy: -0.610
local terms energy: -132.772365
where:
bonds (distance) C4'-P energy: -26.107
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -17.956
tors. eta vs tors. theta energy: -22.119
Dist. restrs. and SS energy: 14.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -376.484845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.484845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.982051 (E_RNA)
where:
Base-Base interactions energy: -259.103
where: short stacking energy: -96.265
Base-Backbone interact. energy: -0.596
local terms energy: -137.283725
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -30.092
flat angles P-C4'-P energy: -21.335
tors. eta vs tors. theta energy: -30.656
Dist. restrs. and SS energy: 20.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 118
Temperature: 1.200000
Total energy: -314.852763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.852763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.007785 (E_RNA)
where:
Base-Base interactions energy: -186.743
where: short stacking energy: -82.857
Base-Backbone interact. energy: -0.403
local terms energy: -136.861923
where:
bonds (distance) C4'-P energy: -28.104
bonds (distance) P-C4' energy: -32.947
flat angles C4'-P-C4' energy: -37.587
flat angles P-C4'-P energy: -15.839
tors. eta vs tors. theta energy: -22.385
Dist. restrs. and SS energy: 9.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -165.715591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.715591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.312294 (E_RNA)
where:
Base-Base interactions energy: -85.020
where: short stacking energy: -50.498
Base-Backbone interact. energy: 0.641
local terms energy: -95.933884
where:
bonds (distance) C4'-P energy: -16.169
bonds (distance) P-C4' energy: -36.770
flat angles C4'-P-C4' energy: -25.591
flat angles P-C4'-P energy: -17.496
tors. eta vs tors. theta energy: 0.093
Dist. restrs. and SS energy: 14.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 118
Temperature: 1.300000
Total energy: -165.418292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.418292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.207104 (E_RNA)
where:
Base-Base interactions energy: -79.373
where: short stacking energy: -53.384
Base-Backbone interact. energy: -0.311
local terms energy: -104.522748
where:
bonds (distance) C4'-P energy: -26.208
bonds (distance) P-C4' energy: -32.620
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -16.414
tors. eta vs tors. theta energy: -1.483
Dist. restrs. and SS energy: 18.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -132.537128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.537128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.007135 (E_RNA)
where:
Base-Base interactions energy: -50.627
where: short stacking energy: -31.389
Base-Backbone interact. energy: -1.634
local terms energy: -94.746985
where:
bonds (distance) C4'-P energy: -22.282
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: 0.597
Dist. restrs. and SS energy: 14.470 (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: 3
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -529.866303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.866303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.891751 (E_RNA)
where:
Base-Base interactions energy: -373.638
where: short stacking energy: -162.537
Base-Backbone interact. energy: -0.350
local terms energy: -167.904389
where:
bonds (distance) C4'-P energy: -29.578
bonds (distance) P-C4' energy: -30.442
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -23.875
tors. eta vs tors. theta energy: -51.083
Dist. restrs. and SS energy: 12.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -506.913160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.913160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.067654 (E_RNA)
where:
Base-Base interactions energy: -358.893
where: short stacking energy: -149.272
Base-Backbone interact. energy: -0.764
local terms energy: -155.410363
where:
bonds (distance) C4'-P energy: -27.602
bonds (distance) P-C4' energy: -39.238
flat angles C4'-P-C4' energy: -30.341
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -37.270
Dist. restrs. and SS energy: 8.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -464.806317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.806317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.549049 (E_RNA)
where:
Base-Base interactions energy: -329.802
where: short stacking energy: -132.263
Base-Backbone interact. energy: -1.200
local terms energy: -149.546950
where:
bonds (distance) C4'-P energy: -27.094
bonds (distance) P-C4' energy: -36.000
flat angles C4'-P-C4' energy: -30.835
flat angles P-C4'-P energy: -21.077
tors. eta vs tors. theta energy: -34.541
Dist. restrs. and SS energy: 15.743 (S_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: 119
Temperature: 1.050000
Total energy: -436.902069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.902069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.205491 (E_RNA)
where:
Base-Base interactions energy: -303.952
where: short stacking energy: -134.278
Base-Backbone interact. energy: -1.959
local terms energy: -145.294244
where:
bonds (distance) C4'-P energy: -21.095
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -30.731
flat angles P-C4'-P energy: -20.633
tors. eta vs tors. theta energy: -42.386
Dist. restrs. and SS energy: 14.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -354.470831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.470831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.268805 (E_RNA)
where:
Base-Base interactions energy: -245.422
where: short stacking energy: -112.507
Base-Backbone interact. energy: -0.571
local terms energy: -128.276604
where:
bonds (distance) C4'-P energy: -23.834
bonds (distance) P-C4' energy: -27.776
flat angles C4'-P-C4' energy: -29.071
flat angles P-C4'-P energy: -25.696
tors. eta vs tors. theta energy: -21.898
Dist. restrs. and SS energy: 19.798 (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: 1
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -377.572723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.572723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.684452 (E_RNA)
where:
Base-Base interactions energy: -257.365
where: short stacking energy: -120.821
Base-Backbone interact. energy: -1.338
local terms energy: -136.981198
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -33.199
Dist. restrs. and SS energy: 18.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -337.912297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.912297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.949189 (E_RNA)
where:
Base-Base interactions energy: -203.858
where: short stacking energy: -102.594
Base-Backbone interact. energy: -1.241
local terms energy: -142.850102
where:
bonds (distance) C4'-P energy: -24.231
bonds (distance) P-C4' energy: -30.147
flat angles C4'-P-C4' energy: -35.532
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -30.821
Dist. restrs. and SS energy: 10.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -193.929587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.929587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.690114 (E_RNA)
where:
Base-Base interactions energy: -108.571
where: short stacking energy: -55.767
Base-Backbone interact. energy: -0.990
local terms energy: -105.128802
where:
bonds (distance) C4'-P energy: -25.147
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -26.628
flat angles P-C4'-P energy: -20.186
tors. eta vs tors. theta energy: -2.475
Dist. restrs. and SS energy: 20.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 119
Temperature: 1.300000
Total energy: -140.327448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.327448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.984070 (E_RNA)
where:
Base-Base interactions energy: -62.925
where: short stacking energy: -44.711
Base-Backbone interact. energy: -0.941
local terms energy: -94.117969
where:
bonds (distance) C4'-P energy: -22.081
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -10.910
tors. eta vs tors. theta energy: -0.436
Dist. restrs. and SS energy: 17.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -171.910636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.910636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.023965 (E_RNA)
where:
Base-Base interactions energy: -85.491
where: short stacking energy: -42.307
Base-Backbone interact. energy: -1.157
local terms energy: -99.871007
where:
bonds (distance) C4'-P energy: -25.218
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -26.556
flat angles P-C4'-P energy: -13.656
tors. eta vs tors. theta energy: -6.480
Dist. restrs. and SS energy: 14.113 (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: 3
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -535.313875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.313875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.281350 (E_RNA)
where:
Base-Base interactions energy: -371.869
where: short stacking energy: -161.438
Base-Backbone interact. energy: 1.070
local terms energy: -173.482326
where:
bonds (distance) C4'-P energy: -36.610
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -36.587
flat angles P-C4'-P energy: -20.717
tors. eta vs tors. theta energy: -53.340
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: 2, replica: 2
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -515.763417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.763417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.135823 (E_RNA)
where:
Base-Base interactions energy: -354.359
where: short stacking energy: -130.947
Base-Backbone interact. energy: -1.851
local terms energy: -165.925309
where:
bonds (distance) C4'-P energy: -35.569
bonds (distance) P-C4' energy: -36.738
flat angles C4'-P-C4' energy: -32.508
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -36.968
Dist. restrs. and SS energy: 6.372 (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: 9
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -463.285543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.285543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.031177 (E_RNA)
where:
Base-Base interactions energy: -331.381
where: short stacking energy: -142.822
Base-Backbone interact. energy: -1.576
local terms energy: -145.074682
where:
bonds (distance) C4'-P energy: -24.045
bonds (distance) P-C4' energy: -23.563
flat angles C4'-P-C4' energy: -37.638
flat angles P-C4'-P energy: -20.405
tors. eta vs tors. theta energy: -39.423
Dist. restrs. and SS energy: 14.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -414.234370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.234370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.276124 (E_RNA)
where:
Base-Base interactions energy: -287.474
where: short stacking energy: -116.703
Base-Backbone interact. energy: -1.688
local terms energy: -138.113562
where:
bonds (distance) C4'-P energy: -24.527
bonds (distance) P-C4' energy: -27.304
flat angles C4'-P-C4' energy: -29.428
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -34.091
Dist. restrs. and SS energy: 13.042 (S_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: 1.100000
Total energy: -402.191792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.191792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.980970 (E_RNA)
where:
Base-Base interactions energy: -274.436
where: short stacking energy: -114.306
Base-Backbone interact. energy: -0.589
local terms energy: -139.956299
where:
bonds (distance) C4'-P energy: -25.332
bonds (distance) P-C4' energy: -26.759
flat angles C4'-P-C4' energy: -30.746
flat angles P-C4'-P energy: -24.448
tors. eta vs tors. theta energy: -32.671
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: 6, replica: 10
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -309.003983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.003983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.662383 (E_RNA)
where:
Base-Base interactions energy: -210.524
where: short stacking energy: -96.042
Base-Backbone interact. energy: -0.951
local terms energy: -117.187288
where:
bonds (distance) C4'-P energy: -23.770
bonds (distance) P-C4' energy: -19.957
flat angles C4'-P-C4' energy: -28.642
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -21.410
Dist. restrs. and SS energy: 19.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -315.478552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.478552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.010861 (E_RNA)
where:
Base-Base interactions energy: -202.032
where: short stacking energy: -95.825
Base-Backbone interact. energy: -0.201
local terms energy: -124.778039
where:
bonds (distance) C4'-P energy: -24.861
bonds (distance) P-C4' energy: -34.191
flat angles C4'-P-C4' energy: -28.030
flat angles P-C4'-P energy: -10.408
tors. eta vs tors. theta energy: -27.288
Dist. restrs. and SS energy: 11.532 (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: 4
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -179.758328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.758328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.609881 (E_RNA)
where:
Base-Base interactions energy: -88.927
where: short stacking energy: -46.591
Base-Backbone interact. energy: -1.009
local terms energy: -102.673517
where:
bonds (distance) C4'-P energy: -23.131
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -31.101
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: 4.797
Dist. restrs. and SS energy: 12.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 120
Temperature: 1.300000
Total energy: -193.738755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.738755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.533278 (E_RNA)
where:
Base-Base interactions energy: -125.053
where: short stacking energy: -66.109
Base-Backbone interact. energy: -2.912
local terms energy: -92.567598
where:
bonds (distance) C4'-P energy: -19.136
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -18.063
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: -11.673
Dist. restrs. and SS energy: 26.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -149.522185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.522185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.976352 (E_RNA)
where:
Base-Base interactions energy: -69.751
where: short stacking energy: -46.415
Base-Backbone interact. energy: -0.382
local terms energy: -98.842701
where:
bonds (distance) C4'-P energy: -34.711
bonds (distance) P-C4' energy: -31.729
flat angles C4'-P-C4' energy: -13.470
flat angles P-C4'-P energy: -17.890
tors. eta vs tors. theta energy: -1.041
Dist. restrs. and SS energy: 19.454 (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: 3
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -542.423537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.423537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.392392 (E_RNA)
where:
Base-Base interactions energy: -384.393
where: short stacking energy: -156.620
Base-Backbone interact. energy: -0.731
local terms energy: -168.267763
where:
bonds (distance) C4'-P energy: -33.979
bonds (distance) P-C4' energy: -33.549
flat angles C4'-P-C4' energy: -35.586
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -48.059
Dist. restrs. and SS energy: 10.969 (S_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: 121
Temperature: 0.950000
Total energy: -512.426997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.426997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.261228 (E_RNA)
where:
Base-Base interactions energy: -361.290
where: short stacking energy: -122.734
Base-Backbone interact. energy: -2.146
local terms energy: -154.825816
where:
bonds (distance) C4'-P energy: -28.442
bonds (distance) P-C4' energy: -33.041
flat angles C4'-P-C4' energy: -35.685
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -37.599
Dist. restrs. and SS energy: 5.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -457.464192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.464192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.792764 (E_RNA)
where:
Base-Base interactions energy: -322.970
where: short stacking energy: -142.828
Base-Backbone interact. energy: 0.937
local terms energy: -150.759800
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -27.814
flat angles C4'-P-C4' energy: -38.763
flat angles P-C4'-P energy: -17.132
tors. eta vs tors. theta energy: -33.141
Dist. restrs. and SS energy: 15.329 (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: 7
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -428.675084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.675084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.004559 (E_RNA)
where:
Base-Base interactions energy: -279.445
where: short stacking energy: -124.033
Base-Backbone interact. energy: -0.658
local terms energy: -165.901780
where:
bonds (distance) C4'-P energy: -35.275
bonds (distance) P-C4' energy: -36.890
flat angles C4'-P-C4' energy: -32.198
flat angles P-C4'-P energy: -19.880
tors. eta vs tors. theta energy: -41.660
Dist. restrs. and SS energy: 17.329 (S_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: 1.100000
Total energy: -382.215677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.215677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.184152 (E_RNA)
where:
Base-Base interactions energy: -258.154
where: short stacking energy: -109.703
Base-Backbone interact. energy: -1.214
local terms energy: -134.816607
where:
bonds (distance) C4'-P energy: -26.306
bonds (distance) P-C4' energy: -28.702
flat angles C4'-P-C4' energy: -28.581
flat angles P-C4'-P energy: -25.661
tors. eta vs tors. theta energy: -25.567
Dist. restrs. and SS energy: 11.968 (S_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: 121
Temperature: 1.150000
Total energy: -280.896138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.896138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.579455 (E_RNA)
where:
Base-Base interactions energy: -172.374
where: short stacking energy: -87.825
Base-Backbone interact. energy: -0.331
local terms energy: -118.875254
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -24.578
flat angles P-C4'-P energy: -18.744
tors. eta vs tors. theta energy: -18.021
Dist. restrs. and SS energy: 10.683 (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: 10
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -297.044623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.044623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.354778 (E_RNA)
where:
Base-Base interactions energy: -192.967
where: short stacking energy: -84.403
Base-Backbone interact. energy: -1.178
local terms energy: -123.222737
where:
bonds (distance) C4'-P energy: -34.151
bonds (distance) P-C4' energy: -29.883
flat angles C4'-P-C4' energy: -27.381
flat angles P-C4'-P energy: -17.808
tors. eta vs tors. theta energy: -14.000
Dist. restrs. and SS energy: 20.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -251.265921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.265921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.703038 (E_RNA)
where:
Base-Base interactions energy: -139.163
where: short stacking energy: -66.475
Base-Backbone interact. energy: -2.261
local terms energy: -120.278851
where:
bonds (distance) C4'-P energy: -20.869
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -29.121
flat angles P-C4'-P energy: -16.249
tors. eta vs tors. theta energy: -21.650
Dist. restrs. and SS energy: 10.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 121
Temperature: 1.300000
Total energy: -175.375000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.375000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.451867 (E_RNA)
where:
Base-Base interactions energy: -101.169
where: short stacking energy: -43.896
Base-Backbone interact. energy: -0.720
local terms energy: -88.562523
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -28.699
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -7.379
tors. eta vs tors. theta energy: -3.303
Dist. restrs. and SS energy: 15.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 121
Temperature: 1.350000
Total energy: -135.248093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.248093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.255673 (E_RNA)
where:
Base-Base interactions energy: -46.201
where: short stacking energy: -32.753
Base-Backbone interact. energy: 1.777
local terms energy: -103.831987
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -26.262
flat angles C4'-P-C4' energy: -26.423
flat angles P-C4'-P energy: -17.785
tors. eta vs tors. theta energy: 0.152
Dist. restrs. and SS energy: 13.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -541.922044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.922044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.303824 (E_RNA)
where:
Base-Base interactions energy: -374.905
where: short stacking energy: -152.305
Base-Backbone interact. energy: -0.688
local terms energy: -177.711194
where:
bonds (distance) C4'-P energy: -30.404
bonds (distance) P-C4' energy: -38.233
flat angles C4'-P-C4' energy: -38.089
flat angles P-C4'-P energy: -20.857
tors. eta vs tors. theta energy: -50.128
Dist. restrs. and SS energy: 11.382 (S_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: 122
Temperature: 0.950000
Total energy: -515.513431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.513431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.607745 (E_RNA)
where:
Base-Base interactions energy: -360.941
where: short stacking energy: -126.426
Base-Backbone interact. energy: -1.290
local terms energy: -162.376561
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -34.506
flat angles C4'-P-C4' energy: -34.023
flat angles P-C4'-P energy: -27.642
tors. eta vs tors. theta energy: -40.747
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: 3, replica: 7
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -454.800264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.800264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.560776 (E_RNA)
where:
Base-Base interactions energy: -312.317
where: short stacking energy: -130.052
Base-Backbone interact. energy: -0.702
local terms energy: -152.541007
where:
bonds (distance) C4'-P energy: -35.816
bonds (distance) P-C4' energy: -27.703
flat angles C4'-P-C4' energy: -30.644
flat angles P-C4'-P energy: -21.885
tors. eta vs tors. theta energy: -36.492
Dist. restrs. and SS energy: 10.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -420.920990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.920990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.614030 (E_RNA)
where:
Base-Base interactions energy: -288.525
where: short stacking energy: -128.461
Base-Backbone interact. energy: -0.640
local terms energy: -146.449248
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -36.261
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -31.721
Dist. restrs. and SS energy: 14.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -378.686501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.686501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.346317 (E_RNA)
where:
Base-Base interactions energy: -246.265
where: short stacking energy: -105.825
Base-Backbone interact. energy: -0.247
local terms energy: -145.834155
where:
bonds (distance) C4'-P energy: -36.456
bonds (distance) P-C4' energy: -27.812
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -24.771
Dist. restrs. and SS energy: 13.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -303.452047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.452047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.222357 (E_RNA)
where:
Base-Base interactions energy: -177.406
where: short stacking energy: -88.932
Base-Backbone interact. energy: -0.736
local terms energy: -130.080851
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -31.648
flat angles P-C4'-P energy: -13.540
tors. eta vs tors. theta energy: -18.454
Dist. restrs. and SS energy: 4.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -282.523826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.523826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.209442 (E_RNA)
where:
Base-Base interactions energy: -170.296
where: short stacking energy: -91.082
Base-Backbone interact. energy: -0.519
local terms energy: -119.393980
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -28.094
flat angles C4'-P-C4' energy: -25.419
flat angles P-C4'-P energy: -17.115
tors. eta vs tors. theta energy: -18.650
Dist. restrs. and SS energy: 7.686 (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: 10
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -291.394069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.394069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.532455 (E_RNA)
where:
Base-Base interactions energy: -180.361
where: short stacking energy: -87.194
Base-Backbone interact. energy: -0.208
local terms energy: -133.650613
where:
bonds (distance) C4'-P energy: -35.809
bonds (distance) P-C4' energy: -35.395
flat angles C4'-P-C4' energy: -23.667
flat angles P-C4'-P energy: -20.711
tors. eta vs tors. theta energy: -18.068
Dist. restrs. and SS energy: 21.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.687 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -160.853502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.853502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.633527 (E_RNA)
where:
Base-Base interactions energy: -83.549
where: short stacking energy: -49.279
Base-Backbone interact. energy: -1.113
local terms energy: -89.971925
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -37.378
flat angles C4'-P-C4' energy: -14.089
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: 5.296
Dist. restrs. and SS energy: 13.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -204.974778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.974778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.649152 (E_RNA)
where:
Base-Base interactions energy: -128.274
where: short stacking energy: -44.086
Base-Backbone interact. energy: -0.355
local terms energy: -95.020196
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -30.246
flat angles C4'-P-C4' energy: -25.039
flat angles P-C4'-P energy: -9.694
tors. eta vs tors. theta energy: -5.782
Dist. restrs. and SS energy: 18.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -523.804507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.804507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.827331 (E_RNA)
where:
Base-Base interactions energy: -368.336
where: short stacking energy: -132.897
Base-Backbone interact. energy: -0.741
local terms energy: -165.749624
where:
bonds (distance) C4'-P energy: -33.429
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -38.428
flat angles P-C4'-P energy: -19.879
tors. eta vs tors. theta energy: -40.939
Dist. restrs. and SS energy: 11.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -511.700598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.700598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.535149 (E_RNA)
where:
Base-Base interactions energy: -354.864
where: short stacking energy: -127.626
Base-Backbone interact. energy: -0.259
local terms energy: -167.411889
where:
bonds (distance) C4'-P energy: -36.591
bonds (distance) P-C4' energy: -30.153
flat angles C4'-P-C4' energy: -38.105
flat angles P-C4'-P energy: -23.133
tors. eta vs tors. theta energy: -39.430
Dist. restrs. and SS energy: 10.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -434.499147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.499147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.984607 (E_RNA)
where:
Base-Base interactions energy: -291.757
where: short stacking energy: -124.518
Base-Backbone interact. energy: 1.019
local terms energy: -158.246771
where:
bonds (distance) C4'-P energy: -29.475
bonds (distance) P-C4' energy: -30.213
flat angles C4'-P-C4' energy: -31.494
flat angles P-C4'-P energy: -27.349
tors. eta vs tors. theta energy: -39.716
Dist. restrs. and SS energy: 14.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -407.042828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.042828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.795561 (E_RNA)
where:
Base-Base interactions energy: -278.490
where: short stacking energy: -108.241
Base-Backbone interact. energy: -0.212
local terms energy: -144.093805
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -29.595
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -19.772
tors. eta vs tors. theta energy: -31.414
Dist. restrs. and SS energy: 15.753 (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: 1
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -360.463002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.463002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.449231 (E_RNA)
where:
Base-Base interactions energy: -241.837
where: short stacking energy: -116.672
Base-Backbone interact. energy: 0.841
local terms energy: -134.452978
where:
bonds (distance) C4'-P energy: -27.239
bonds (distance) P-C4' energy: -31.507
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -20.952
tors. eta vs tors. theta energy: -29.699
Dist. restrs. and SS energy: 14.986 (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: 6
=====================================
Write number: 123
Temperature: 1.150000
Total energy: -271.696976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.696976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.637210 (E_RNA)
where:
Base-Base interactions energy: -171.248
where: short stacking energy: -94.858
Base-Backbone interact. energy: -0.678
local terms energy: -118.710562
where:
bonds (distance) C4'-P energy: -23.458
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -24.192
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: -19.382
Dist. restrs. and SS energy: 18.940 (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: 5
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -285.133412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.133412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.536575 (E_RNA)
where:
Base-Base interactions energy: -167.347
where: short stacking energy: -89.186
Base-Backbone interact. energy: -0.671
local terms energy: -134.518485
where:
bonds (distance) C4'-P energy: -30.495
bonds (distance) P-C4' energy: -32.681
flat angles C4'-P-C4' energy: -31.176
flat angles P-C4'-P energy: -18.124
tors. eta vs tors. theta energy: -22.043
Dist. restrs. and SS energy: 17.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -288.539178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.539178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.486410 (E_RNA)
where:
Base-Base interactions energy: -184.711
where: short stacking energy: -62.717
Base-Backbone interact. energy: -0.494
local terms energy: -121.319283
where:
bonds (distance) C4'-P energy: -24.781
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -21.931
tors. eta vs tors. theta energy: -13.993
Dist. restrs. and SS energy: 17.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 123
Temperature: 1.300000
Total energy: -135.915406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.915406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.400432 (E_RNA)
where:
Base-Base interactions energy: -58.838
where: short stacking energy: -27.967
Base-Backbone interact. energy: 0.322
local terms energy: -93.884009
where:
bonds (distance) C4'-P energy: -27.279
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -26.925
flat angles P-C4'-P energy: -21.120
tors. eta vs tors. theta energy: 6.555
Dist. restrs. and SS energy: 16.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -199.204308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.204308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.631397 (E_RNA)
where:
Base-Base interactions energy: -118.805
where: short stacking energy: -57.833
Base-Backbone interact. energy: -1.066
local terms energy: -96.760558
where:
bonds (distance) C4'-P energy: -23.506
bonds (distance) P-C4' energy: -23.334
flat angles C4'-P-C4' energy: -25.551
flat angles P-C4'-P energy: -18.953
tors. eta vs tors. theta energy: -5.417
Dist. restrs. and SS energy: 17.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -521.900834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.900834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.556837 (E_RNA)
where:
Base-Base interactions energy: -366.346
where: short stacking energy: -139.003
Base-Backbone interact. energy: -1.000
local terms energy: -167.210939
where:
bonds (distance) C4'-P energy: -36.238
bonds (distance) P-C4' energy: -36.348
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -17.367
tors. eta vs tors. theta energy: -41.666
Dist. restrs. and SS energy: 12.656 (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: 124
Temperature: 0.950000
Total energy: -518.035448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.035448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.551976 (E_RNA)
where:
Base-Base interactions energy: -359.869
where: short stacking energy: -148.039
Base-Backbone interact. energy: 0.489
local terms energy: -173.243565
where:
bonds (distance) C4'-P energy: -29.724
bonds (distance) P-C4' energy: -36.211
flat angles C4'-P-C4' energy: -37.066
flat angles P-C4'-P energy: -27.508
tors. eta vs tors. theta energy: -42.735
Dist. restrs. and SS energy: 14.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -429.990984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.990984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.968895 (E_RNA)
where:
Base-Base interactions energy: -289.657
where: short stacking energy: -125.411
Base-Backbone interact. energy: -0.761
local terms energy: -151.550786
where:
bonds (distance) C4'-P energy: -25.065
bonds (distance) P-C4' energy: -36.086
flat angles C4'-P-C4' energy: -29.979
flat angles P-C4'-P energy: -21.960
tors. eta vs tors. theta energy: -38.460
Dist. restrs. and SS energy: 11.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -422.523645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.523645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.634594 (E_RNA)
where:
Base-Base interactions energy: -276.343
where: short stacking energy: -114.002
Base-Backbone interact. energy: -1.834
local terms energy: -162.670042
where:
bonds (distance) C4'-P energy: -30.628
bonds (distance) P-C4' energy: -32.868
flat angles C4'-P-C4' energy: -34.786
flat angles P-C4'-P energy: -27.468
tors. eta vs tors. theta energy: -36.920
Dist. restrs. and SS energy: 18.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -350.588734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.588734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.608922 (E_RNA)
where:
Base-Base interactions energy: -234.304
where: short stacking energy: -109.656
Base-Backbone interact. energy: 0.878
local terms energy: -135.183014
where:
bonds (distance) C4'-P energy: -26.433
bonds (distance) P-C4' energy: -32.730
flat angles C4'-P-C4' energy: -36.584
flat angles P-C4'-P energy: -16.003
tors. eta vs tors. theta energy: -23.433
Dist. restrs. and SS energy: 18.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -278.747191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.747191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.866003 (E_RNA)
where:
Base-Base interactions energy: -173.699
where: short stacking energy: -81.538
Base-Backbone interact. energy: -0.741
local terms energy: -114.426504
where:
bonds (distance) C4'-P energy: -23.703
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -22.949
flat angles P-C4'-P energy: -24.353
tors. eta vs tors. theta energy: -13.988
Dist. restrs. and SS energy: 10.119 (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: 10
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -307.627665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.627665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.121966 (E_RNA)
where:
Base-Base interactions energy: -208.494
where: short stacking energy: -82.037
Base-Backbone interact. energy: -1.116
local terms energy: -117.512016
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -28.035
flat angles C4'-P-C4' energy: -26.538
flat angles P-C4'-P energy: -21.024
tors. eta vs tors. theta energy: -15.781
Dist. restrs. and SS energy: 19.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -251.610739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.610739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.555618 (E_RNA)
where:
Base-Base interactions energy: -150.766
where: short stacking energy: -76.870
Base-Backbone interact. energy: -0.290
local terms energy: -110.499389
where:
bonds (distance) C4'-P energy: -18.007
bonds (distance) P-C4' energy: -36.564
flat angles C4'-P-C4' energy: -27.595
flat angles P-C4'-P energy: -10.428
tors. eta vs tors. theta energy: -17.906
Dist. restrs. and SS energy: 9.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 124
Temperature: 1.300000
Total energy: -233.208116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.208116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.510512 (E_RNA)
where:
Base-Base interactions energy: -130.687
where: short stacking energy: -74.310
Base-Backbone interact. energy: -0.837
local terms energy: -120.986906
where:
bonds (distance) C4'-P energy: -29.717
bonds (distance) P-C4' energy: -32.629
flat angles C4'-P-C4' energy: -24.580
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -15.165
Dist. restrs. and SS energy: 19.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -159.286969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.286969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.894064 (E_RNA)
where:
Base-Base interactions energy: -67.802
where: short stacking energy: -51.798
Base-Backbone interact. energy: 0.116
local terms energy: -104.215282
where:
bonds (distance) C4'-P energy: -23.501
bonds (distance) P-C4' energy: -28.248
flat angles C4'-P-C4' energy: -28.445
flat angles P-C4'-P energy: -13.671
tors. eta vs tors. theta energy: -10.351
Dist. restrs. and SS energy: 11.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -533.360271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.360271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.060931 (E_RNA)
where:
Base-Base interactions energy: -369.858
where: short stacking energy: -149.230
Base-Backbone interact. energy: -1.610
local terms energy: -174.036333
where:
bonds (distance) C4'-P energy: -32.808
bonds (distance) P-C4' energy: -34.076
flat angles C4'-P-C4' energy: -35.487
flat angles P-C4'-P energy: -24.574
tors. eta vs tors. theta energy: -47.091
Dist. restrs. and SS energy: 11.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.443 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -445.439777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.439777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.440529 (E_RNA)
where:
Base-Base interactions energy: -293.602
where: short stacking energy: -111.627
Base-Backbone interact. energy: -0.741
local terms energy: -164.097174
where:
bonds (distance) C4'-P energy: -35.488
bonds (distance) P-C4' energy: -33.299
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -40.965
Dist. restrs. and SS energy: 13.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 125
Temperature: 1.000000
Total energy: -490.397272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.397272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.228841 (E_RNA)
where:
Base-Base interactions energy: -366.432
where: short stacking energy: -125.726
Base-Backbone interact. energy: -0.404
local terms energy: -130.949603
where:
bonds (distance) C4'-P energy: -17.290
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -36.004
Dist. restrs. and SS energy: 5.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -420.548865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.850231 (E_RNA)
where:
Base-Base interactions energy: -287.602
where: short stacking energy: -120.775
Base-Backbone interact. energy: -0.509
local terms energy: -153.739784
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -35.888
flat angles C4'-P-C4' energy: -34.944
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -36.308
Dist. restrs. and SS energy: 21.301 (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: 1
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -383.289615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.289615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.879593 (E_RNA)
where:
Base-Base interactions energy: -251.023
where: short stacking energy: -119.672
Base-Backbone interact. energy: 0.854
local terms energy: -151.709920
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -38.399
flat angles C4'-P-C4' energy: -32.121
flat angles P-C4'-P energy: -19.656
tors. eta vs tors. theta energy: -33.032
Dist. restrs. and SS energy: 18.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -335.849342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.849342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.085927 (E_RNA)
where:
Base-Base interactions energy: -228.632
where: short stacking energy: -98.701
Base-Backbone interact. energy: 1.897
local terms energy: -128.350417
where:
bonds (distance) C4'-P energy: -16.632
bonds (distance) P-C4' energy: -34.516
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -23.502
tors. eta vs tors. theta energy: -23.526
Dist. restrs. and SS energy: 19.237 (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: 125
Temperature: 1.200000
Total energy: -277.878664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.878664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.262256 (E_RNA)
where:
Base-Base interactions energy: -180.171
where: short stacking energy: -87.947
Base-Backbone interact. energy: 0.660
local terms energy: -111.751158
where:
bonds (distance) C4'-P energy: -21.072
bonds (distance) P-C4' energy: -27.336
flat angles C4'-P-C4' energy: -26.535
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -17.544
Dist. restrs. and SS energy: 13.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -232.818839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.818839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.705889 (E_RNA)
where:
Base-Base interactions energy: -149.389
where: short stacking energy: -70.090
Base-Backbone interact. energy: -0.686
local terms energy: -102.630523
where:
bonds (distance) C4'-P energy: -31.446
bonds (distance) P-C4' energy: -33.019
flat angles C4'-P-C4' energy: -16.601
flat angles P-C4'-P energy: -12.087
tors. eta vs tors. theta energy: -9.478
Dist. restrs. and SS energy: 19.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -209.630138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.630138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.729609 (E_RNA)
where:
Base-Base interactions energy: -123.150
where: short stacking energy: -62.739
Base-Backbone interact. energy: -1.246
local terms energy: -95.333361
where:
bonds (distance) C4'-P energy: -27.029
bonds (distance) P-C4' energy: -28.165
flat angles C4'-P-C4' energy: -22.748
flat angles P-C4'-P energy: -7.450
tors. eta vs tors. theta energy: -9.941
Dist. restrs. and SS energy: 10.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -135.798531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.798531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.964308 (E_RNA)
where:
Base-Base interactions energy: -83.535
where: short stacking energy: -25.071
Base-Backbone interact. energy: 1.355
local terms energy: -67.832803
where:
bonds (distance) C4'-P energy: -27.601
bonds (distance) P-C4' energy: -27.926
flat angles C4'-P-C4' energy: -14.660
flat angles P-C4'-P energy: -8.486
tors. eta vs tors. theta energy: 10.840
Dist. restrs. and SS energy: 14.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -550.266447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.266447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.753415 (E_RNA)
where:
Base-Base interactions energy: -389.611
where: short stacking energy: -155.908
Base-Backbone interact. energy: -0.996
local terms energy: -173.146429
where:
bonds (distance) C4'-P energy: -35.375
bonds (distance) P-C4' energy: -35.371
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -50.831
Dist. restrs. and SS energy: 13.487 (S_DIST_RNA)
chem. 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: 0.950000
Total energy: -466.403998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.403998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.276232 (E_RNA)
where:
Base-Base interactions energy: -313.184
where: short stacking energy: -138.579
Base-Backbone interact. energy: 0.854
local terms energy: -165.946281
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -33.179
flat angles C4'-P-C4' energy: -37.999
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -46.088
Dist. restrs. and SS energy: 11.872 (S_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: 126
Temperature: 1.000000
Total energy: -489.953917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.953917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.432847 (E_RNA)
where:
Base-Base interactions energy: -347.614
where: short stacking energy: -127.238
Base-Backbone interact. energy: 0.328
local terms energy: -149.259809
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -36.153
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -37.789
Dist. restrs. and SS energy: 6.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -435.967966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.967966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.597620 (E_RNA)
where:
Base-Base interactions energy: -294.154
where: short stacking energy: -126.369
Base-Backbone interact. energy: -0.247
local terms energy: -156.196663
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -22.917
tors. eta vs tors. theta energy: -32.321
Dist. restrs. and SS energy: 14.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -352.478028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.478028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.075311 (E_RNA)
where:
Base-Base interactions energy: -224.085
where: short stacking energy: -113.507
Base-Backbone interact. energy: 0.779
local terms energy: -144.768394
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -36.138
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -27.488
Dist. restrs. and SS energy: 15.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -359.552330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.552330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.542683 (E_RNA)
where:
Base-Base interactions energy: -244.067
where: short stacking energy: -98.816
Base-Backbone interact. energy: -0.940
local terms energy: -135.536265
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -31.685
flat angles C4'-P-C4' energy: -33.029
flat angles P-C4'-P energy: -19.002
tors. eta vs tors. theta energy: -20.543
Dist. restrs. and SS energy: 20.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -295.974130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.974130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.746179 (E_RNA)
where:
Base-Base interactions energy: -174.877
where: short stacking energy: -74.746
Base-Backbone interact. energy: 0.839
local terms energy: -137.707927
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -38.689
flat angles C4'-P-C4' energy: -35.269
flat angles P-C4'-P energy: -18.616
tors. eta vs tors. theta energy: -18.910
Dist. restrs. and SS energy: 15.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -246.509501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.509501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.407968 (E_RNA)
where:
Base-Base interactions energy: -158.720
where: short stacking energy: -68.203
Base-Backbone interact. energy: -0.398
local terms energy: -97.290411
where:
bonds (distance) C4'-P energy: -12.888
bonds (distance) P-C4' energy: -21.688
flat angles C4'-P-C4' energy: -34.428
flat angles P-C4'-P energy: -15.617
tors. eta vs tors. theta energy: -12.670
Dist. restrs. and SS energy: 9.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -255.985651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.985651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.993905 (E_RNA)
where:
Base-Base interactions energy: -157.639
where: short stacking energy: -72.986
Base-Backbone interact. energy: -0.909
local terms energy: -110.445768
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -24.653
flat angles C4'-P-C4' energy: -24.604
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: -12.457
Dist. restrs. and SS energy: 13.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 126
Temperature: 1.350000
Total energy: -149.985200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.985200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.745368 (E_RNA)
where:
Base-Base interactions energy: -59.424
where: short stacking energy: -34.316
Base-Backbone interact. energy: -0.184
local terms energy: -107.136501
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -34.774
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -19.914
tors. eta vs tors. theta energy: 3.246
Dist. restrs. and SS energy: 16.760 (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: 3
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -520.061936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.061936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.593866 (E_RNA)
where:
Base-Base interactions energy: -358.658
where: short stacking energy: -143.820
Base-Backbone interact. energy: -0.919
local terms energy: -172.016690
where:
bonds (distance) C4'-P energy: -32.534
bonds (distance) P-C4' energy: -37.710
flat angles C4'-P-C4' energy: -35.927
flat angles P-C4'-P energy: -19.997
tors. eta vs tors. theta energy: -45.849
Dist. restrs. and SS energy: 11.532 (S_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: 127
Temperature: 0.950000
Total energy: -497.562353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.562353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.957495 (E_RNA)
where:
Base-Base interactions energy: -351.744
where: short stacking energy: -123.891
Base-Backbone interact. energy: -1.687
local terms energy: -156.526941
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -36.340
flat angles C4'-P-C4' energy: -30.623
flat angles P-C4'-P energy: -24.963
tors. eta vs tors. theta energy: -35.310
Dist. restrs. and SS energy: 12.395 (S_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: 1.000000
Total energy: -457.766785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.766785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.310811 (E_RNA)
where:
Base-Base interactions energy: -305.948
where: short stacking energy: -129.489
Base-Backbone interact. energy: -0.384
local terms energy: -161.978820
where:
bonds (distance) C4'-P energy: -32.911
bonds (distance) P-C4' energy: -34.810
flat angles C4'-P-C4' energy: -33.428
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -41.841
Dist. restrs. and SS energy: 10.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 127
Temperature: 1.050000
Total energy: -414.954041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.954041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.691389 (E_RNA)
where:
Base-Base interactions energy: -283.114
where: short stacking energy: -106.961
Base-Backbone interact. energy: 0.448
local terms energy: -147.025340
where:
bonds (distance) C4'-P energy: -29.655
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -29.854
Dist. restrs. and SS energy: 14.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -333.750185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.750185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.698843 (E_RNA)
where:
Base-Base interactions energy: -224.533
where: short stacking energy: -94.379
Base-Backbone interact. energy: -1.593
local terms energy: -121.572466
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -26.524
flat angles C4'-P-C4' energy: -29.593
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -19.028
Dist. restrs. and SS energy: 13.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -370.239831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.239831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.233139 (E_RNA)
where:
Base-Base interactions energy: -243.027
where: short stacking energy: -107.640
Base-Backbone interact. energy: -0.586
local terms energy: -139.620662
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -32.197
flat angles C4'-P-C4' energy: -28.149
flat angles P-C4'-P energy: -11.624
tors. eta vs tors. theta energy: -37.922
Dist. restrs. and SS energy: 12.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -295.640672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.640672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.868215 (E_RNA)
where:
Base-Base interactions energy: -168.413
where: short stacking energy: -93.528
Base-Backbone interact. energy: -1.443
local terms energy: -138.013040
where:
bonds (distance) C4'-P energy: -26.880
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -40.545
flat angles P-C4'-P energy: -16.892
tors. eta vs tors. theta energy: -27.116
Dist. restrs. and SS energy: 12.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -291.959898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.959898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.062657 (E_RNA)
where:
Base-Base interactions energy: -191.770
where: short stacking energy: -88.145
Base-Backbone interact. energy: -1.086
local terms energy: -114.206371
where:
bonds (distance) C4'-P energy: -19.256
bonds (distance) P-C4' energy: -26.585
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -22.424
tors. eta vs tors. theta energy: -22.654
Dist. restrs. and SS energy: 15.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 127
Temperature: 1.300000
Total energy: -252.013385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.013385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.178065 (E_RNA)
where:
Base-Base interactions energy: -157.998
where: short stacking energy: -80.625
Base-Backbone interact. energy: -0.696
local terms energy: -110.484245
where:
bonds (distance) C4'-P energy: -22.688
bonds (distance) P-C4' energy: -28.414
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -11.007
tors. eta vs tors. theta energy: -16.844
Dist. restrs. and SS energy: 17.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -128.504121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.504121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.991633 (E_RNA)
where:
Base-Base interactions energy: -55.048
where: short stacking energy: -27.684
Base-Backbone interact. energy: -1.674
local terms energy: -79.269894
where:
bonds (distance) C4'-P energy: -20.301
bonds (distance) P-C4' energy: -24.229
flat angles C4'-P-C4' energy: -22.087
flat angles P-C4'-P energy: -18.690
tors. eta vs tors. theta energy: 6.037
Dist. restrs. and SS energy: 7.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -530.640020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.640020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.360578 (E_RNA)
where:
Base-Base interactions energy: -379.901
where: short stacking energy: -144.723
Base-Backbone interact. energy: 0.373
local terms energy: -165.180686
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -27.218
flat angles C4'-P-C4' energy: -39.266
flat angles P-C4'-P energy: -18.555
tors. eta vs tors. theta energy: -47.481
Dist. restrs. and SS energy: 13.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -493.903591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.903591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.827720 (E_RNA)
where:
Base-Base interactions energy: -345.794
where: short stacking energy: -122.103
Base-Backbone interact. energy: -0.942
local terms energy: -156.092170
where:
bonds (distance) C4'-P energy: -33.804
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -35.382
flat angles P-C4'-P energy: -19.810
tors. eta vs tors. theta energy: -33.723
Dist. restrs. and SS energy: 8.924 (S_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: 1.000000
Total energy: -474.233790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.233790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.882996 (E_RNA)
where:
Base-Base interactions energy: -315.135
where: short stacking energy: -144.332
Base-Backbone interact. energy: -0.617
local terms energy: -169.130545
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -34.342
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -50.496
Dist. restrs. and SS energy: 10.649 (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: 9
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -411.639530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.639530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.021655 (E_RNA)
where:
Base-Base interactions energy: -291.952
where: short stacking energy: -123.083
Base-Backbone interact. energy: -0.931
local terms energy: -130.137973
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -33.268
flat angles C4'-P-C4' energy: -30.162
flat angles P-C4'-P energy: -11.029
tors. eta vs tors. theta energy: -31.662
Dist. restrs. and SS energy: 11.382 (S_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: 128
Temperature: 1.100000
Total energy: -347.026255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.026255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.235319 (E_RNA)
where:
Base-Base interactions energy: -225.854
where: short stacking energy: -105.624
Base-Backbone interact. energy: -1.072
local terms energy: -137.308836
where:
bonds (distance) C4'-P energy: -32.122
bonds (distance) P-C4' energy: -27.569
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -28.887
Dist. restrs. and SS energy: 17.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -322.218896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.218896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.875687 (E_RNA)
where:
Base-Base interactions energy: -206.193
where: short stacking energy: -99.938
Base-Backbone interact. energy: 0.212
local terms energy: -133.894556
where:
bonds (distance) C4'-P energy: -31.218
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -25.087
tors. eta vs tors. theta energy: -15.581
Dist. restrs. and SS energy: 17.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -271.619754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.619754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.500889 (E_RNA)
where:
Base-Base interactions energy: -173.415
where: short stacking energy: -69.747
Base-Backbone interact. energy: -0.037
local terms energy: -108.048406
where:
bonds (distance) C4'-P energy: -14.648
bonds (distance) P-C4' energy: -35.828
flat angles C4'-P-C4' energy: -23.988
flat angles P-C4'-P energy: -17.581
tors. eta vs tors. theta energy: -16.003
Dist. restrs. and SS energy: 9.881 (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: 5
=====================================
Write number: 128
Temperature: 1.250000
Total energy: -223.866628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.866628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.327794 (E_RNA)
where:
Base-Base interactions energy: -148.841
where: short stacking energy: -77.588
Base-Backbone interact. energy: -0.297
local terms energy: -94.190382
where:
bonds (distance) C4'-P energy: -29.797
bonds (distance) P-C4' energy: -25.288
flat angles C4'-P-C4' energy: -20.775
flat angles P-C4'-P energy: -13.011
tors. eta vs tors. theta energy: -5.319
Dist. restrs. and SS energy: 19.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 128
Temperature: 1.300000
Total energy: -162.962556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.962556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.244693 (E_RNA)
where:
Base-Base interactions energy: -66.412
where: short stacking energy: -56.359
Base-Backbone interact. energy: 0.193
local terms energy: -113.025930
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -7.401
Dist. restrs. and SS energy: 16.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -209.524970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.524970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.470878 (E_RNA)
where:
Base-Base interactions energy: -111.746
where: short stacking energy: -54.753
Base-Backbone interact. energy: -0.437
local terms energy: -110.287865
where:
bonds (distance) C4'-P energy: -25.401
bonds (distance) P-C4' energy: -21.039
flat angles C4'-P-C4' energy: -31.346
flat angles P-C4'-P energy: -20.064
tors. eta vs tors. theta energy: -12.439
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: 1, replica: 3
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -529.626166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.626166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.596758 (E_RNA)
where:
Base-Base interactions energy: -369.093
where: short stacking energy: -163.491
Base-Backbone interact. energy: -0.519
local terms energy: -172.414335
where:
bonds (distance) C4'-P energy: -35.944
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -18.000
tors. eta vs tors. theta energy: -49.257
Dist. restrs. and SS energy: 11.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.430 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -484.596615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.596615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.989497 (E_RNA)
where:
Base-Base interactions energy: -323.046
where: short stacking energy: -141.978
Base-Backbone interact. energy: -0.436
local terms energy: -173.506605
where:
bonds (distance) C4'-P energy: -30.513
bonds (distance) P-C4' energy: -33.732
flat angles C4'-P-C4' energy: -37.976
flat angles P-C4'-P energy: -26.506
tors. eta vs tors. theta energy: -44.780
Dist. restrs. and SS energy: 12.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -468.951237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.951237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.423558 (E_RNA)
where:
Base-Base interactions energy: -334.341
where: short stacking energy: -126.858
Base-Backbone interact. energy: -0.781
local terms energy: -142.300678
where:
bonds (distance) C4'-P energy: -28.562
bonds (distance) P-C4' energy: -25.456
flat angles C4'-P-C4' energy: -36.014
flat angles P-C4'-P energy: -18.104
tors. eta vs tors. theta energy: -34.164
Dist. restrs. and SS energy: 8.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -422.304501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.304501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.978631 (E_RNA)
where:
Base-Base interactions energy: -289.984
where: short stacking energy: -128.363
Base-Backbone interact. energy: -0.525
local terms energy: -146.585629
where:
bonds (distance) C4'-P energy: -32.814
bonds (distance) P-C4' energy: -33.351
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -17.078
tors. eta vs tors. theta energy: -33.769
Dist. restrs. and SS energy: 14.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 129
Temperature: 1.100000
Total energy: -371.018120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.018120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.256856 (E_RNA)
where:
Base-Base interactions energy: -233.439
where: short stacking energy: -96.097
Base-Backbone interact. energy: -1.120
local terms energy: -148.920594
where:
bonds (distance) C4'-P energy: -35.666
bonds (distance) P-C4' energy: -29.653
flat angles C4'-P-C4' energy: -34.807
flat angles P-C4'-P energy: -19.801
tors. eta vs tors. theta energy: -28.994
Dist. restrs. and SS energy: 11.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.222 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -318.274843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.274843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.354677 (E_RNA)
where:
Base-Base interactions energy: -210.597
where: short stacking energy: -94.990
Base-Backbone interact. energy: -1.028
local terms energy: -124.729424
where:
bonds (distance) C4'-P energy: -31.852
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -31.192
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: -16.110
Dist. restrs. and SS energy: 18.080 (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: 129
Temperature: 1.200000
Total energy: -269.246934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.246934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.176835 (E_RNA)
where:
Base-Base interactions energy: -160.607
where: short stacking energy: -79.548
Base-Backbone interact. energy: 1.742
local terms energy: -119.311700
where:
bonds (distance) C4'-P energy: -32.431
bonds (distance) P-C4' energy: -29.830
flat angles C4'-P-C4' energy: -19.218
flat angles P-C4'-P energy: -15.290
tors. eta vs tors. theta energy: -22.543
Dist. restrs. and SS energy: 8.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -242.107472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.107472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.149727 (E_RNA)
where:
Base-Base interactions energy: -135.520
where: short stacking energy: -72.715
Base-Backbone interact. energy: -0.515
local terms energy: -119.114510
where:
bonds (distance) C4'-P energy: -32.507
bonds (distance) P-C4' energy: -27.578
flat angles C4'-P-C4' energy: -24.791
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -12.500
Dist. restrs. and SS energy: 13.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -184.579006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.579006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.050144 (E_RNA)
where:
Base-Base interactions energy: -98.134
where: short stacking energy: -44.765
Base-Backbone interact. energy: 1.425
local terms energy: -101.341347
where:
bonds (distance) C4'-P energy: -35.682
bonds (distance) P-C4' energy: -34.222
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -13.253
tors. eta vs tors. theta energy: 8.383
Dist. restrs. and SS energy: 13.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 129
Temperature: 1.350000
Total energy: -184.441888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.441888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.063406 (E_RNA)
where:
Base-Base interactions energy: -108.085
where: short stacking energy: -61.105
Base-Backbone interact. energy: -1.115
local terms energy: -98.414774
where:
bonds (distance) C4'-P energy: -22.828
bonds (distance) P-C4' energy: -25.320
flat angles C4'-P-C4' energy: -26.478
flat angles P-C4'-P energy: -15.573
tors. eta vs tors. theta energy: -8.217
Dist. restrs. and SS energy: 22.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -538.440429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.440429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.704995 (E_RNA)
where:
Base-Base interactions energy: -363.982
where: short stacking energy: -152.677
Base-Backbone interact. energy: 2.366
local terms energy: -189.089584
where:
bonds (distance) C4'-P energy: -35.911
bonds (distance) P-C4' energy: -34.605
flat angles C4'-P-C4' energy: -41.756
flat angles P-C4'-P energy: -24.645
tors. eta vs tors. theta energy: -52.172
Dist. restrs. and SS energy: 12.265 (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: 7
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -468.754462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.754462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.094870 (E_RNA)
where:
Base-Base interactions energy: -315.211
where: short stacking energy: -138.991
Base-Backbone interact. energy: -0.350
local terms energy: -166.050208
where:
bonds (distance) C4'-P energy: -30.845
bonds (distance) P-C4' energy: -35.602
flat angles C4'-P-C4' energy: -30.608
flat angles P-C4'-P energy: -23.147
tors. eta vs tors. theta energy: -45.848
Dist. restrs. and SS energy: 11.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -473.804177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.804177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.762456 (E_RNA)
where:
Base-Base interactions energy: -328.947
where: short stacking energy: -116.905
Base-Backbone interact. energy: -1.764
local terms energy: -151.051679
where:
bonds (distance) C4'-P energy: -37.431
bonds (distance) P-C4' energy: -28.526
flat angles C4'-P-C4' energy: -33.322
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: -33.902
Dist. restrs. and SS energy: 7.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 130
Temperature: 1.050000
Total energy: -415.893882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.893882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.777636 (E_RNA)
where:
Base-Base interactions energy: -276.564
where: short stacking energy: -134.004
Base-Backbone interact. energy: -0.282
local terms energy: -153.931992
where:
bonds (distance) C4'-P energy: -22.572
bonds (distance) P-C4' energy: -38.467
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -35.010
Dist. restrs. and SS energy: 14.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -356.770906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.770906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.593222 (E_RNA)
where:
Base-Base interactions energy: -243.537
where: short stacking energy: -103.633
Base-Backbone interact. energy: -1.339
local terms energy: -131.205412
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -32.682
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -20.458
Dist. restrs. and SS energy: 18.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -333.490720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.490720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.879235 (E_RNA)
where:
Base-Base interactions energy: -227.922
where: short stacking energy: -89.571
Base-Backbone interact. energy: -0.756
local terms energy: -121.201358
where:
bonds (distance) C4'-P energy: -22.605
bonds (distance) P-C4' energy: -30.026
flat angles C4'-P-C4' energy: -34.941
flat angles P-C4'-P energy: -10.083
tors. eta vs tors. theta energy: -23.546
Dist. restrs. and SS energy: 16.389 (S_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: 130
Temperature: 1.200000
Total energy: -239.082252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.082252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.079855 (E_RNA)
where:
Base-Base interactions energy: -140.026
where: short stacking energy: -79.272
Base-Backbone interact. energy: -1.034
local terms energy: -111.019830
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -25.741
flat angles C4'-P-C4' energy: -26.565
flat angles P-C4'-P energy: -24.444
tors. eta vs tors. theta energy: -11.402
Dist. restrs. and SS energy: 12.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -266.586862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.586862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.047835 (E_RNA)
where:
Base-Base interactions energy: -172.831
where: short stacking energy: -79.181
Base-Backbone interact. energy: -0.947
local terms energy: -108.270360
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -28.542
flat angles C4'-P-C4' energy: -22.171
flat angles P-C4'-P energy: -24.406
tors. eta vs tors. theta energy: -6.028
Dist. restrs. and SS energy: 15.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -200.584820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.584820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.462865 (E_RNA)
where:
Base-Base interactions energy: -110.775
where: short stacking energy: -60.083
Base-Backbone interact. energy: -1.831
local terms energy: -104.856589
where:
bonds (distance) C4'-P energy: -28.330
bonds (distance) P-C4' energy: -33.036
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -1.117
Dist. restrs. and SS energy: 16.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 130
Temperature: 1.350000
Total energy: -165.393015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.393015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.513752 (E_RNA)
where:
Base-Base interactions energy: -76.437
where: short stacking energy: -36.975
Base-Backbone interact. energy: 1.253
local terms energy: -105.330305
where:
bonds (distance) C4'-P energy: -32.043
bonds (distance) P-C4' energy: -36.142
flat angles C4'-P-C4' energy: -20.076
flat angles P-C4'-P energy: -18.115
tors. eta vs tors. theta energy: 1.046
Dist. restrs. and SS energy: 15.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -526.866195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.866195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.507260 (E_RNA)
where:
Base-Base interactions energy: -360.559
where: short stacking energy: -149.887
Base-Backbone interact. energy: -1.821
local terms energy: -176.831731
where:
bonds (distance) C4'-P energy: -35.453
bonds (distance) P-C4' energy: -39.164
flat angles C4'-P-C4' energy: -31.806
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -50.171
Dist. restrs. and SS energy: 11.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.705 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -495.994224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.994224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.234966 (E_RNA)
where:
Base-Base interactions energy: -337.034
where: short stacking energy: -130.069
Base-Backbone interact. energy: 0.557
local terms energy: -171.757952
where:
bonds (distance) C4'-P energy: -32.462
bonds (distance) P-C4' energy: -39.119
flat angles C4'-P-C4' energy: -34.136
flat angles P-C4'-P energy: -23.050
tors. eta vs tors. theta energy: -42.991
Dist. restrs. and SS energy: 12.241 (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: 131
Temperature: 1.000000
Total energy: -469.718777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.718777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.560048 (E_RNA)
where:
Base-Base interactions energy: -320.948
where: short stacking energy: -142.226
Base-Backbone interact. energy: 0.161
local terms energy: -160.773551
where:
bonds (distance) C4'-P energy: -30.322
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -37.818
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -42.350
Dist. restrs. and SS energy: 11.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -416.618167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.618167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.829112 (E_RNA)
where:
Base-Base interactions energy: -288.705
where: short stacking energy: -114.833
Base-Backbone interact. energy: 1.239
local terms energy: -143.362318
where:
bonds (distance) C4'-P energy: -31.032
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -34.171
flat angles P-C4'-P energy: -15.213
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 14.211 (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: 10
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -375.195262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.195262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.865347 (E_RNA)
where:
Base-Base interactions energy: -258.836
where: short stacking energy: -115.974
Base-Backbone interact. energy: 0.454
local terms energy: -135.482981
where:
bonds (distance) C4'-P energy: -34.049
bonds (distance) P-C4' energy: -27.825
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -19.832
tors. eta vs tors. theta energy: -24.906
Dist. restrs. and SS energy: 18.670 (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: 1
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -338.036469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.036469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.083493 (E_RNA)
where:
Base-Base interactions energy: -221.772
where: short stacking energy: -82.031
Base-Backbone interact. energy: -1.157
local terms energy: -128.154474
where:
bonds (distance) C4'-P energy: -33.798
bonds (distance) P-C4' energy: -31.626
flat angles C4'-P-C4' energy: -24.239
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -21.479
Dist. restrs. and SS energy: 13.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -243.178196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.178196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.352675 (E_RNA)
where:
Base-Base interactions energy: -121.703
where: short stacking energy: -82.003
Base-Backbone interact. energy: 1.610
local terms energy: -134.259946
where:
bonds (distance) C4'-P energy: -35.940
bonds (distance) P-C4' energy: -33.182
flat angles C4'-P-C4' energy: -36.540
flat angles P-C4'-P energy: -9.421
tors. eta vs tors. theta energy: -19.177
Dist. restrs. and SS energy: 11.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -212.473691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.473691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.978269 (E_RNA)
where:
Base-Base interactions energy: -127.783
where: short stacking energy: -60.245
Base-Backbone interact. energy: -0.659
local terms energy: -100.535998
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -28.269
flat angles C4'-P-C4' energy: -22.909
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -6.146
Dist. restrs. and SS energy: 16.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 131
Temperature: 1.300000
Total energy: -203.576100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.576100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.458808 (E_RNA)
where:
Base-Base interactions energy: -120.826
where: short stacking energy: -50.716
Base-Backbone interact. energy: 0.810
local terms energy: -100.442773
where:
bonds (distance) C4'-P energy: -27.190
bonds (distance) P-C4' energy: -32.012
flat angles C4'-P-C4' energy: -25.165
flat angles P-C4'-P energy: -9.220
tors. eta vs tors. theta energy: -6.856
Dist. restrs. and SS energy: 16.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -146.537176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.537176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.797715 (E_RNA)
where:
Base-Base interactions energy: -61.697
where: short stacking energy: -34.514
Base-Backbone interact. energy: 0.449
local terms energy: -103.549967
where:
bonds (distance) C4'-P energy: -37.567
bonds (distance) P-C4' energy: -30.969
flat angles C4'-P-C4' energy: -23.953
flat angles P-C4'-P energy: -14.990
tors. eta vs tors. theta energy: 3.928
Dist. restrs. and SS energy: 18.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -525.587457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.587457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.179987 (E_RNA)
where:
Base-Base interactions energy: -367.772
where: short stacking energy: -148.938
Base-Backbone interact. energy: -1.380
local terms energy: -167.027989
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -32.581
flat angles P-C4'-P energy: -24.006
tors. eta vs tors. theta energy: -45.972
Dist. restrs. and SS energy: 10.593 (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: 2
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -493.093878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.093878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.671706 (E_RNA)
where:
Base-Base interactions energy: -341.105
where: short stacking energy: -132.651
Base-Backbone interact. energy: -0.937
local terms energy: -159.629318
where:
bonds (distance) C4'-P energy: -39.027
bonds (distance) P-C4' energy: -29.703
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -24.354
tors. eta vs tors. theta energy: -36.397
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: 3, replica: 7
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -492.713196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.713196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.718942 (E_RNA)
where:
Base-Base interactions energy: -337.898
where: short stacking energy: -148.664
Base-Backbone interact. energy: -0.202
local terms energy: -166.618849
where:
bonds (distance) C4'-P energy: -30.700
bonds (distance) P-C4' energy: -28.939
flat angles C4'-P-C4' energy: -32.563
flat angles P-C4'-P energy: -26.666
tors. eta vs tors. theta energy: -47.751
Dist. restrs. and SS energy: 12.006 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -441.115953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.115953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.787832 (E_RNA)
where:
Base-Base interactions energy: -301.621
where: short stacking energy: -141.333
Base-Backbone interact. energy: -1.305
local terms energy: -152.879692
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -34.270
flat angles C4'-P-C4' energy: -35.316
flat angles P-C4'-P energy: -19.009
tors. eta vs tors. theta energy: -40.227
Dist. restrs. and SS energy: 14.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -349.964551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.964551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.337062 (E_RNA)
where:
Base-Base interactions energy: -229.730
where: short stacking energy: -93.922
Base-Backbone interact. energy: -1.771
local terms energy: -134.835892
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -34.192
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -18.699
tors. eta vs tors. theta energy: -21.061
Dist. restrs. and SS energy: 16.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -375.191040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.191040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.387013 (E_RNA)
where:
Base-Base interactions energy: -274.821
where: short stacking energy: -100.468
Base-Backbone interact. energy: 2.552
local terms energy: -122.117697
where:
bonds (distance) C4'-P energy: -24.011
bonds (distance) P-C4' energy: -31.049
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -19.291
tors. eta vs tors. theta energy: -22.160
Dist. restrs. and SS energy: 19.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 132
Temperature: 1.200000
Total energy: -220.324290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.324290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.915727 (E_RNA)
where:
Base-Base interactions energy: -117.326
where: short stacking energy: -62.905
Base-Backbone interact. energy: -1.122
local terms energy: -112.467475
where:
bonds (distance) C4'-P energy: -33.825
bonds (distance) P-C4' energy: -34.343
flat angles C4'-P-C4' energy: -20.487
flat angles P-C4'-P energy: -19.255
tors. eta vs tors. theta energy: -4.558
Dist. restrs. and SS energy: 10.591 (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: 5
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -210.951718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.951718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.018994 (E_RNA)
where:
Base-Base interactions energy: -110.318
where: short stacking energy: -56.699
Base-Backbone interact. energy: -0.460
local terms energy: -114.240320
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -35.363
flat angles C4'-P-C4' energy: -24.826
flat angles P-C4'-P energy: -21.869
tors. eta vs tors. theta energy: -4.989
Dist. restrs. and SS energy: 14.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 132
Temperature: 1.300000
Total energy: -211.842633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.842633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.268591 (E_RNA)
where:
Base-Base interactions energy: -127.933
where: short stacking energy: -61.729
Base-Backbone interact. energy: 0.799
local terms energy: -102.134095
where:
bonds (distance) C4'-P energy: -25.402
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -18.078
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -11.503
Dist. restrs. and SS energy: 17.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 132
Temperature: 1.350000
Total energy: -129.458585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.458585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.490281 (E_RNA)
where:
Base-Base interactions energy: -54.226
where: short stacking energy: -47.368
Base-Backbone interact. energy: -0.656
local terms energy: -84.609191
where:
bonds (distance) C4'-P energy: -21.759
bonds (distance) P-C4' energy: -33.386
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -1.652
tors. eta vs tors. theta energy: -2.832
Dist. restrs. and SS energy: 10.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -519.292976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.292976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.136137 (E_RNA)
where:
Base-Base interactions energy: -374.060
where: short stacking energy: -151.216
Base-Backbone interact. energy: 2.975
local terms energy: -159.050815
where:
bonds (distance) C4'-P energy: -30.788
bonds (distance) P-C4' energy: -29.637
flat angles C4'-P-C4' energy: -35.221
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -42.184
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: 2, replica: 7
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -484.406458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.406458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.290668 (E_RNA)
where:
Base-Base interactions energy: -324.107
where: short stacking energy: -156.428
Base-Backbone interact. energy: -0.174
local terms energy: -171.009407
where:
bonds (distance) C4'-P energy: -31.392
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -35.791
flat angles P-C4'-P energy: -25.395
tors. eta vs tors. theta energy: -45.102
Dist. restrs. and SS energy: 10.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -474.520369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.520369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.744228 (E_RNA)
where:
Base-Base interactions energy: -331.553
where: short stacking energy: -130.873
Base-Backbone interact. energy: -0.129
local terms energy: -158.062304
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -31.415
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -24.849
tors. eta vs tors. theta energy: -37.557
Dist. restrs. and SS energy: 15.224 (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: 9
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -446.583454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.583454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.595724 (E_RNA)
where:
Base-Base interactions energy: -299.343
where: short stacking energy: -130.249
Base-Backbone interact. energy: -0.858
local terms energy: -160.364879
where:
bonds (distance) C4'-P energy: -33.379
bonds (distance) P-C4' energy: -32.420
flat angles C4'-P-C4' energy: -33.772
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -35.347
Dist. restrs. and SS energy: 12.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.970 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 133
Temperature: 1.100000
Total energy: -346.103589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.103589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.597074 (E_RNA)
where:
Base-Base interactions energy: -221.740
where: short stacking energy: -91.891
Base-Backbone interact. energy: -0.601
local terms energy: -138.255808
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -36.580
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -17.621
Dist. restrs. and SS energy: 14.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -383.706802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.706802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.950668 (E_RNA)
where:
Base-Base interactions energy: -280.152
where: short stacking energy: -111.462
Base-Backbone interact. energy: 1.450
local terms energy: -127.249145
where:
bonds (distance) C4'-P energy: -24.279
bonds (distance) P-C4' energy: -38.203
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -8.046
tors. eta vs tors. theta energy: -28.490
Dist. restrs. and SS energy: 22.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -239.200331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.200331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.994998 (E_RNA)
where:
Base-Base interactions energy: -138.019
where: short stacking energy: -63.854
Base-Backbone interact. energy: -1.386
local terms energy: -113.589379
where:
bonds (distance) C4'-P energy: -30.737
bonds (distance) P-C4' energy: -29.232
flat angles C4'-P-C4' energy: -21.466
flat angles P-C4'-P energy: -20.524
tors. eta vs tors. theta energy: -11.630
Dist. restrs. and SS energy: 13.795 (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: 6
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -245.596943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.596943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.699831 (E_RNA)
where:
Base-Base interactions energy: -143.938
where: short stacking energy: -64.327
Base-Backbone interact. energy: -0.771
local terms energy: -113.991144
where:
bonds (distance) C4'-P energy: -22.966
bonds (distance) P-C4' energy: -33.979
flat angles C4'-P-C4' energy: -24.824
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: -16.058
Dist. restrs. and SS energy: 13.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -238.179304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.179304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.784387 (E_RNA)
where:
Base-Base interactions energy: -135.078
where: short stacking energy: -65.496
Base-Backbone interact. energy: 1.664
local terms energy: -119.370214
where:
bonds (distance) C4'-P energy: -27.462
bonds (distance) P-C4' energy: -28.649
flat angles C4'-P-C4' energy: -30.235
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -12.841
Dist. restrs. and SS energy: 14.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -132.714241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.714241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.070968 (E_RNA)
where:
Base-Base interactions energy: -68.965
where: short stacking energy: -40.596
Base-Backbone interact. energy: 0.701
local terms energy: -77.806649
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -18.979
flat angles C4'-P-C4' energy: -20.972
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: 5.612
Dist. restrs. and SS energy: 13.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -524.910772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.910772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.909857 (E_RNA)
where:
Base-Base interactions energy: -365.488
where: short stacking energy: -146.780
Base-Backbone interact. energy: -1.531
local terms energy: -167.891017
where:
bonds (distance) C4'-P energy: -35.540
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -32.269
flat angles P-C4'-P energy: -22.700
tors. eta vs tors. theta energy: -44.981
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: 2, replica: 7
=====================================
Write number: 134
Temperature: 0.950000
Total energy: -485.082828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.082828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.008862 (E_RNA)
where:
Base-Base interactions energy: -334.013
where: short stacking energy: -147.848
Base-Backbone interact. energy: -0.415
local terms energy: -164.580916
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -34.071
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -22.387
tors. eta vs tors. theta energy: -48.286
Dist. restrs. and SS energy: 13.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 134
Temperature: 1.000000
Total energy: -490.910930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.910930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.283420 (E_RNA)
where:
Base-Base interactions energy: -357.520
where: short stacking energy: -131.720
Base-Backbone interact. energy: -0.608
local terms energy: -141.154757
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -26.798
flat angles P-C4'-P energy: -20.967
tors. eta vs tors. theta energy: -37.551
Dist. restrs. and SS energy: 8.372 (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: 9
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -415.581361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.581361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.941125 (E_RNA)
where:
Base-Base interactions energy: -272.502
where: short stacking energy: -126.098
Base-Backbone interact. energy: -0.430
local terms energy: -157.009829
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -32.985
flat angles C4'-P-C4' energy: -37.573
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -39.146
Dist. restrs. and SS energy: 14.360 (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: 10
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -406.429927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.429927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.980347 (E_RNA)
where:
Base-Base interactions energy: -275.458
where: short stacking energy: -108.425
Base-Backbone interact. energy: -1.256
local terms energy: -147.265444
where:
bonds (distance) C4'-P energy: -35.183
bonds (distance) P-C4' energy: -32.624
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -26.165
Dist. restrs. and SS energy: 17.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -323.816304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.816304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.982536 (E_RNA)
where:
Base-Base interactions energy: -207.321
where: short stacking energy: -88.504
Base-Backbone interact. energy: -0.217
local terms energy: -129.444927
where:
bonds (distance) C4'-P energy: -31.748
bonds (distance) P-C4' energy: -30.845
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -17.026
Dist. restrs. and SS energy: 13.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -223.274552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.274552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.605586 (E_RNA)
where:
Base-Base interactions energy: -129.383
where: short stacking energy: -61.725
Base-Backbone interact. energy: -1.359
local terms energy: -107.863643
where:
bonds (distance) C4'-P energy: -26.640
bonds (distance) P-C4' energy: -32.300
flat angles C4'-P-C4' energy: -30.872
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: 0.247
Dist. restrs. and SS energy: 15.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -195.623506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.623506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.716738 (E_RNA)
where:
Base-Base interactions energy: -111.688
where: short stacking energy: -54.063
Base-Backbone interact. energy: -0.573
local terms energy: -98.455005
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -30.574
flat angles C4'-P-C4' energy: -18.618
flat angles P-C4'-P energy: -24.095
tors. eta vs tors. theta energy: -1.787
Dist. restrs. and SS energy: 15.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 134
Temperature: 1.300000
Total energy: -146.765478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.765478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.028241 (E_RNA)
where:
Base-Base interactions energy: -60.267
where: short stacking energy: -45.494
Base-Backbone interact. energy: 0.545
local terms energy: -101.305838
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -22.940
flat angles P-C4'-P energy: -15.652
tors. eta vs tors. theta energy: -3.997
Dist. restrs. and SS energy: 14.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 134
Temperature: 1.350000
Total energy: -197.208178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.208178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.136710 (E_RNA)
where:
Base-Base interactions energy: -108.638
where: short stacking energy: -44.710
Base-Backbone interact. energy: 0.807
local terms energy: -107.305478
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -37.244
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -0.397
Dist. restrs. and SS energy: 17.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -532.230297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.230297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.829780 (E_RNA)
where:
Base-Base interactions energy: -376.775
where: short stacking energy: -158.601
Base-Backbone interact. energy: -0.879
local terms energy: -165.176295
where:
bonds (distance) C4'-P energy: -31.317
bonds (distance) P-C4' energy: -31.277
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -47.231
Dist. restrs. and SS energy: 10.599 (S_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: 135
Temperature: 0.950000
Total energy: -518.524557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.524557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.005591 (E_RNA)
where:
Base-Base interactions energy: -373.889
where: short stacking energy: -127.737
Base-Backbone interact. energy: -0.684
local terms energy: -151.433279
where:
bonds (distance) C4'-P energy: -30.939
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -32.668
flat angles P-C4'-P energy: -23.804
tors. eta vs tors. theta energy: -32.609
Dist. restrs. and SS energy: 7.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 135
Temperature: 1.000000
Total energy: -480.195180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.195180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.025018 (E_RNA)
where:
Base-Base interactions energy: -323.132
where: short stacking energy: -149.162
Base-Backbone interact. energy: -0.773
local terms energy: -167.119330
where:
bonds (distance) C4'-P energy: -25.582
bonds (distance) P-C4' energy: -41.581
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -23.125
tors. eta vs tors. theta energy: -45.255
Dist. restrs. and SS energy: 10.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -420.045407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.045407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.774097 (E_RNA)
where:
Base-Base interactions energy: -290.150
where: short stacking energy: -127.352
Base-Backbone interact. energy: 5.137
local terms energy: -157.760385
where:
bonds (distance) C4'-P energy: -29.234
bonds (distance) P-C4' energy: -32.546
flat angles C4'-P-C4' energy: -33.196
flat angles P-C4'-P energy: -24.797
tors. eta vs tors. theta energy: -37.987
Dist. restrs. and SS energy: 22.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 135
Temperature: 1.100000
Total energy: -409.017614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.017614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.292954 (E_RNA)
where:
Base-Base interactions energy: -278.872
where: short stacking energy: -121.996
Base-Backbone interact. energy: -0.966
local terms energy: -140.827886
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -26.864
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -34.986
Dist. restrs. and SS energy: 11.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 135
Temperature: 1.150000
Total energy: -224.293219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.293219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.684102 (E_RNA)
where:
Base-Base interactions energy: -127.983
where: short stacking energy: -61.763
Base-Backbone interact. energy: -0.572
local terms energy: -106.129330
where:
bonds (distance) C4'-P energy: -24.598
bonds (distance) P-C4' energy: -36.946
flat angles C4'-P-C4' energy: -23.487
flat angles P-C4'-P energy: -14.614
tors. eta vs tors. theta energy: -6.485
Dist. restrs. and SS energy: 10.391 (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: 135
Temperature: 1.200000
Total energy: -304.054861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.054861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.107893 (E_RNA)
where:
Base-Base interactions energy: -202.217
where: short stacking energy: -70.828
Base-Backbone interact. energy: -1.483
local terms energy: -120.408291
where:
bonds (distance) C4'-P energy: -31.860
bonds (distance) P-C4' energy: -35.395
flat angles C4'-P-C4' energy: -29.309
flat angles P-C4'-P energy: -11.802
tors. eta vs tors. theta energy: -12.042
Dist. restrs. and SS energy: 20.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -210.224784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.224784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.768676 (E_RNA)
where:
Base-Base interactions energy: -137.551
where: short stacking energy: -53.099
Base-Backbone interact. energy: -1.303
local terms energy: -90.914894
where:
bonds (distance) C4'-P energy: -22.336
bonds (distance) P-C4' energy: -25.662
flat angles C4'-P-C4' energy: -31.391
flat angles P-C4'-P energy: -16.027
tors. eta vs tors. theta energy: 4.501
Dist. restrs. and SS energy: 19.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -160.245999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.245999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.151023 (E_RNA)
where:
Base-Base interactions energy: -83.619
where: short stacking energy: -48.451
Base-Backbone interact. energy: 0.175
local terms energy: -88.706756
where:
bonds (distance) C4'-P energy: -24.678
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -20.741
flat angles P-C4'-P energy: -11.508
tors. eta vs tors. theta energy: -3.992
Dist. restrs. and SS energy: 11.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 135
Temperature: 1.350000
Total energy: -164.578707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.578707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.853755 (E_RNA)
where:
Base-Base interactions energy: -84.972
where: short stacking energy: -51.164
Base-Backbone interact. energy: -1.140
local terms energy: -95.741300
where:
bonds (distance) C4'-P energy: -20.675
bonds (distance) P-C4' energy: -33.661
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -10.875
tors. eta vs tors. theta energy: -3.158
Dist. restrs. and SS energy: 17.275 (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: 3
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -531.275238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.275238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.521233 (E_RNA)
where:
Base-Base interactions energy: -375.120
where: short stacking energy: -158.417
Base-Backbone interact. energy: -1.842
local terms energy: -164.558797
where:
bonds (distance) C4'-P energy: -31.455
bonds (distance) P-C4' energy: -34.866
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -49.049
Dist. restrs. and SS energy: 10.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -505.627439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.627439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.042019 (E_RNA)
where:
Base-Base interactions energy: -353.014
where: short stacking energy: -132.353
Base-Backbone interact. energy: -0.485
local terms energy: -158.543223
where:
bonds (distance) C4'-P energy: -32.575
bonds (distance) P-C4' energy: -34.306
flat angles C4'-P-C4' energy: -32.958
flat angles P-C4'-P energy: -24.677
tors. eta vs tors. theta energy: -34.027
Dist. restrs. and SS energy: 6.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -456.910432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.910432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.001797 (E_RNA)
where:
Base-Base interactions energy: -312.970
where: short stacking energy: -139.224
Base-Backbone interact. energy: -0.421
local terms energy: -162.611601
where:
bonds (distance) C4'-P energy: -32.270
bonds (distance) P-C4' energy: -33.548
flat angles C4'-P-C4' energy: -33.906
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -44.426
Dist. restrs. and SS energy: 19.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -415.451866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.451866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.619047 (E_RNA)
where:
Base-Base interactions energy: -276.450
where: short stacking energy: -115.221
Base-Backbone interact. energy: -1.338
local terms energy: -155.831019
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -29.175
flat angles C4'-P-C4' energy: -31.700
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -34.652
Dist. restrs. and SS energy: 18.167 (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: 9
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -405.613831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.613831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.128233 (E_RNA)
where:
Base-Base interactions energy: -274.278
where: short stacking energy: -115.674
Base-Backbone interact. energy: 0.955
local terms energy: -146.385371
where:
bonds (distance) C4'-P energy: -31.559
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -35.842
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -35.026
Dist. restrs. and SS energy: 13.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -253.890928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.890928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.943972 (E_RNA)
where:
Base-Base interactions energy: -156.122
where: short stacking energy: -65.776
Base-Backbone interact. energy: -0.945
local terms energy: -114.892392
where:
bonds (distance) C4'-P energy: -21.002
bonds (distance) P-C4' energy: -33.904
flat angles C4'-P-C4' energy: -27.901
flat angles P-C4'-P energy: -22.477
tors. eta vs tors. theta energy: -9.609
Dist. restrs. and SS energy: 16.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -315.630738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.630738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.364890 (E_RNA)
where:
Base-Base interactions energy: -205.278
where: short stacking energy: -99.995
Base-Backbone interact. energy: 1.033
local terms energy: -128.119525
where:
bonds (distance) C4'-P energy: -30.654
bonds (distance) P-C4' energy: -33.637
flat angles C4'-P-C4' energy: -26.892
flat angles P-C4'-P energy: -15.606
tors. eta vs tors. theta energy: -21.331
Dist. restrs. and SS energy: 16.734 (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: 6
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -216.055882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.055882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.619056 (E_RNA)
where:
Base-Base interactions energy: -126.741
where: short stacking energy: -71.475
Base-Backbone interact. energy: -0.567
local terms energy: -103.310902
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -23.720
flat angles C4'-P-C4' energy: -27.273
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -5.771
Dist. restrs. and SS energy: 14.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 136
Temperature: 1.300000
Total energy: -193.012552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.012552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.166405 (E_RNA)
where:
Base-Base interactions energy: -111.081
where: short stacking energy: -49.555
Base-Backbone interact. energy: -0.372
local terms energy: -93.713672
where:
bonds (distance) C4'-P energy: -23.441
bonds (distance) P-C4' energy: -34.007
flat angles C4'-P-C4' energy: -26.333
flat angles P-C4'-P energy: -8.916
tors. eta vs tors. theta energy: -1.017
Dist. restrs. and SS energy: 12.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -156.006588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.006588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.192849 (E_RNA)
where:
Base-Base interactions energy: -65.977
where: short stacking energy: -46.362
Base-Backbone interact. energy: 0.333
local terms energy: -106.548603
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -26.665
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -20.693
tors. eta vs tors. theta energy: 1.565
Dist. restrs. and SS energy: 16.186 (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: 3
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -522.540192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.540192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.745425 (E_RNA)
where:
Base-Base interactions energy: -360.993
where: short stacking energy: -140.452
Base-Backbone interact. energy: -1.435
local terms energy: -172.380717
where:
bonds (distance) C4'-P energy: -30.603
bonds (distance) P-C4' energy: -33.023
flat angles C4'-P-C4' energy: -37.682
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -49.699
Dist. restrs. and SS energy: 10.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.064 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -502.773210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.773210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.640198 (E_RNA)
where:
Base-Base interactions energy: -353.013
where: short stacking energy: -121.145
Base-Backbone interact. energy: -1.516
local terms energy: -155.110653
where:
bonds (distance) C4'-P energy: -30.985
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -31.370
flat angles P-C4'-P energy: -21.161
tors. eta vs tors. theta energy: -37.044
Dist. restrs. and SS energy: 6.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -458.491310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.491310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.580203 (E_RNA)
where:
Base-Base interactions energy: -301.129
where: short stacking energy: -123.641
Base-Backbone interact. energy: -0.237
local terms energy: -168.213982
where:
bonds (distance) C4'-P energy: -36.491
bonds (distance) P-C4' energy: -32.761
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 11.089 (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: 9
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -438.398522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.398522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.152925 (E_RNA)
where:
Base-Base interactions energy: -297.597
where: short stacking energy: -123.284
Base-Backbone interact. energy: -0.894
local terms energy: -156.989005
where:
bonds (distance) C4'-P energy: -30.957
bonds (distance) P-C4' energy: -30.019
flat angles C4'-P-C4' energy: -36.502
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -39.240
Dist. restrs. and SS energy: 16.754 (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: 10
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -396.184965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.184965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.126669 (E_RNA)
where:
Base-Base interactions energy: -268.178
where: short stacking energy: -117.794
Base-Backbone interact. energy: -0.701
local terms energy: -145.247984
where:
bonds (distance) C4'-P energy: -26.112
bonds (distance) P-C4' energy: -34.020
flat angles C4'-P-C4' energy: -38.506
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -31.375
Dist. restrs. and SS energy: 17.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -354.629119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.629119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.023955 (E_RNA)
where:
Base-Base interactions energy: -221.806
where: short stacking energy: -120.067
Base-Backbone interact. energy: -0.291
local terms energy: -151.926779
where:
bonds (distance) C4'-P energy: -27.645
bonds (distance) P-C4' energy: -34.233
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -23.224
tors. eta vs tors. theta energy: -35.938
Dist. restrs. and SS energy: 19.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -237.549570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.549570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.037375 (E_RNA)
where:
Base-Base interactions energy: -154.752
where: short stacking energy: -61.987
Base-Backbone interact. energy: -0.788
local terms energy: -95.497299
where:
bonds (distance) C4'-P energy: -29.851
bonds (distance) P-C4' energy: -26.652
flat angles C4'-P-C4' energy: -18.417
flat angles P-C4'-P energy: -19.170
tors. eta vs tors. theta energy: -1.408
Dist. restrs. and SS energy: 13.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -188.628390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.628390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.126732 (E_RNA)
where:
Base-Base interactions energy: -97.415
where: short stacking energy: -52.691
Base-Backbone interact. energy: -0.926
local terms energy: -101.785837
where:
bonds (distance) C4'-P energy: -22.526
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -2.318
Dist. restrs. and SS energy: 11.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -211.498205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.498205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.810415 (E_RNA)
where:
Base-Base interactions energy: -123.798
where: short stacking energy: -67.411
Base-Backbone interact. energy: 2.342
local terms energy: -114.354071
where:
bonds (distance) C4'-P energy: -34.460
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -16.219
tors. eta vs tors. theta energy: -5.325
Dist. restrs. and SS energy: 24.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -151.291968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.291968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.007894 (E_RNA)
where:
Base-Base interactions energy: -67.015
where: short stacking energy: -36.113
Base-Backbone interact. energy: 1.866
local terms energy: -96.858378
where:
bonds (distance) C4'-P energy: -21.664
bonds (distance) P-C4' energy: -37.844
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: 8.476
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: 1, replica: 3
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -536.674715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.674715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.133366 (E_RNA)
where:
Base-Base interactions energy: -376.069
where: short stacking energy: -149.918
Base-Backbone interact. energy: -1.047
local terms energy: -171.308945
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -27.472
flat angles C4'-P-C4' energy: -36.714
flat angles P-C4'-P energy: -23.326
tors. eta vs tors. theta energy: -51.998
Dist. restrs. and SS energy: 10.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 138
Temperature: 0.950000
Total energy: -495.143969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.143969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.567760 (E_RNA)
where:
Base-Base interactions energy: -350.670
where: short stacking energy: -115.014
Base-Backbone interact. energy: 1.450
local terms energy: -153.347697
where:
bonds (distance) C4'-P energy: -34.507
bonds (distance) P-C4' energy: -34.084
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -17.204
tors. eta vs tors. theta energy: -34.421
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: 3, replica: 9
=====================================
Write number: 138
Temperature: 1.000000
Total energy: -473.807201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.807201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.188713 (E_RNA)
where:
Base-Base interactions energy: -311.841
where: short stacking energy: -136.518
Base-Backbone interact. energy: -0.441
local terms energy: -172.907285
where:
bonds (distance) C4'-P energy: -37.440
bonds (distance) P-C4' energy: -36.273
flat angles C4'-P-C4' energy: -31.318
flat angles P-C4'-P energy: -25.041
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 11.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 138
Temperature: 1.050000
Total energy: -449.717584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.717584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.982603 (E_RNA)
where:
Base-Base interactions energy: -307.496
where: short stacking energy: -132.056
Base-Backbone interact. energy: -0.494
local terms energy: -163.992292
where:
bonds (distance) C4'-P energy: -32.435
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -45.227
Dist. restrs. and SS energy: 22.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -391.391816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.391816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.675693 (E_RNA)
where:
Base-Base interactions energy: -269.046
where: short stacking energy: -108.525
Base-Backbone interact. energy: 0.446
local terms energy: -143.075987
where:
bonds (distance) C4'-P energy: -30.633
bonds (distance) P-C4' energy: -33.047
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -25.775
Dist. restrs. and SS energy: 20.284 (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: 1
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -316.212494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.212494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.466184 (E_RNA)
where:
Base-Base interactions energy: -208.583
where: short stacking energy: -79.488
Base-Backbone interact. energy: 0.765
local terms energy: -127.647706
where:
bonds (distance) C4'-P energy: -31.847
bonds (distance) P-C4' energy: -22.249
flat angles C4'-P-C4' energy: -31.953
flat angles P-C4'-P energy: -18.341
tors. eta vs tors. theta energy: -23.256
Dist. restrs. and SS energy: 19.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 138
Temperature: 1.200000
Total energy: -226.657091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.657091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.194790 (E_RNA)
where:
Base-Base interactions energy: -122.303
where: short stacking energy: -66.029
Base-Backbone interact. energy: -1.694
local terms energy: -120.488496
where:
bonds (distance) C4'-P energy: -30.109
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -34.815
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -10.856
Dist. restrs. and SS energy: 17.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 138
Temperature: 1.250000
Total energy: -264.772428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.772428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.410204 (E_RNA)
where:
Base-Base interactions energy: -150.959
where: short stacking energy: -81.230
Base-Backbone interact. energy: -1.578
local terms energy: -124.872914
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -31.356
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -21.466
tors. eta vs tors. theta energy: -13.278
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: 9, replica: 5
=====================================
Write number: 138
Temperature: 1.300000
Total energy: -192.128237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.128237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.791513 (E_RNA)
where:
Base-Base interactions energy: -122.232
where: short stacking energy: -62.913
Base-Backbone interact. energy: 0.385
local terms energy: -84.944554
where:
bonds (distance) C4'-P energy: -19.735
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -21.980
flat angles P-C4'-P energy: -8.911
tors. eta vs tors. theta energy: -4.085
Dist. restrs. and SS energy: 14.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 138
Temperature: 1.350000
Total energy: -132.965400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.965400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.749800 (E_RNA)
where:
Base-Base interactions energy: -54.341
where: short stacking energy: -33.858
Base-Backbone interact. energy: 0.463
local terms energy: -92.871151
where:
bonds (distance) C4'-P energy: -27.680
bonds (distance) P-C4' energy: -28.355
flat angles C4'-P-C4' energy: -28.537
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: 7.664
Dist. restrs. and SS energy: 13.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -539.347817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.347817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.939385 (E_RNA)
where:
Base-Base interactions energy: -367.770
where: short stacking energy: -158.026
Base-Backbone interact. energy: -1.606
local terms energy: -179.564050
where:
bonds (distance) C4'-P energy: -32.853
bonds (distance) P-C4' energy: -38.343
flat angles C4'-P-C4' energy: -35.405
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -51.737
Dist. restrs. and SS energy: 9.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -503.858617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.858617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.264744 (E_RNA)
where:
Base-Base interactions energy: -363.553
where: short stacking energy: -134.142
Base-Backbone interact. energy: -0.317
local terms energy: -148.394722
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -29.076
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -24.093
tors. eta vs tors. theta energy: -36.273
Dist. restrs. and SS energy: 8.406 (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: 9
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -480.258121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.258121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.819930 (E_RNA)
where:
Base-Base interactions energy: -325.524
where: short stacking energy: -143.110
Base-Backbone interact. energy: -0.313
local terms energy: -168.982688
where:
bonds (distance) C4'-P energy: -33.613
bonds (distance) P-C4' energy: -27.437
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -47.333
Dist. restrs. and SS energy: 14.562 (S_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: 139
Temperature: 1.050000
Total energy: -435.853246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.853246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.981791 (E_RNA)
where:
Base-Base interactions energy: -281.012
where: short stacking energy: -116.263
Base-Backbone interact. energy: -0.002
local terms energy: -164.967124
where:
bonds (distance) C4'-P energy: -37.247
bonds (distance) P-C4' energy: -31.889
flat angles C4'-P-C4' energy: -37.463
flat angles P-C4'-P energy: -19.630
tors. eta vs tors. theta energy: -38.739
Dist. restrs. and SS energy: 10.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 139
Temperature: 1.100000
Total energy: -409.810670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.810670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.686128 (E_RNA)
where:
Base-Base interactions energy: -281.383
where: short stacking energy: -107.710
Base-Backbone interact. energy: -0.604
local terms energy: -145.698717
where:
bonds (distance) C4'-P energy: -30.848
bonds (distance) P-C4' energy: -33.988
flat angles C4'-P-C4' energy: -30.581
flat angles P-C4'-P energy: -26.399
tors. eta vs tors. theta energy: -23.883
Dist. restrs. and SS energy: 17.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 139
Temperature: 1.150000
Total energy: -270.162738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.162738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.238123 (E_RNA)
where:
Base-Base interactions energy: -173.457
where: short stacking energy: -71.417
Base-Backbone interact. energy: -0.896
local terms energy: -105.885257
where:
bonds (distance) C4'-P energy: -29.490
bonds (distance) P-C4' energy: -22.995
flat angles C4'-P-C4' energy: -35.030
flat angles P-C4'-P energy: -6.883
tors. eta vs tors. theta energy: -11.487
Dist. restrs. and SS energy: 10.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 139
Temperature: 1.200000
Total energy: -236.836396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.836396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.169997 (E_RNA)
where:
Base-Base interactions energy: -131.331
where: short stacking energy: -73.686
Base-Backbone interact. energy: -0.235
local terms energy: -112.920171
where:
bonds (distance) C4'-P energy: -28.738
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -32.265
flat angles P-C4'-P energy: -9.442
tors. eta vs tors. theta energy: -12.957
Dist. restrs. and SS energy: 7.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -285.599679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.599679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.409697 (E_RNA)
where:
Base-Base interactions energy: -166.543
where: short stacking energy: -74.342
Base-Backbone interact. energy: -1.264
local terms energy: -126.602287
where:
bonds (distance) C4'-P energy: -34.628
bonds (distance) P-C4' energy: -28.944
flat angles C4'-P-C4' energy: -25.634
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -19.095
Dist. restrs. and SS energy: 8.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -153.017299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.017299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.002718 (E_RNA)
where:
Base-Base interactions energy: -59.899
where: short stacking energy: -31.526
Base-Backbone interact. energy: -0.034
local terms energy: -104.069965
where:
bonds (distance) C4'-P energy: -27.638
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -22.085
flat angles P-C4'-P energy: -20.954
tors. eta vs tors. theta energy: -2.041
Dist. restrs. and SS energy: 10.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -152.383257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.383257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.912750 (E_RNA)
where:
Base-Base interactions energy: -83.805
where: short stacking energy: -46.152
Base-Backbone interact. energy: -0.391
local terms energy: -92.717047
where:
bonds (distance) C4'-P energy: -21.523
bonds (distance) P-C4' energy: -32.191
flat angles C4'-P-C4' energy: -33.002
flat angles P-C4'-P energy: -9.966
tors. eta vs tors. theta energy: 3.966
Dist. restrs. and SS energy: 24.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -522.895630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.895630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.716430 (E_RNA)
where:
Base-Base interactions energy: -376.980
where: short stacking energy: -139.034
Base-Backbone interact. energy: -0.515
local terms energy: -157.220760
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -32.144
flat angles C4'-P-C4' energy: -33.212
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -38.224
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: 3
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -527.997146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.997146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.071619 (E_RNA)
where:
Base-Base interactions energy: -367.631
where: short stacking energy: -154.353
Base-Backbone interact. energy: -0.917
local terms energy: -171.522830
where:
bonds (distance) C4'-P energy: -31.969
bonds (distance) P-C4' energy: -29.355
flat angles C4'-P-C4' energy: -36.968
flat angles P-C4'-P energy: -24.904
tors. eta vs tors. theta energy: -48.328
Dist. restrs. and SS energy: 12.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -482.520210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.520210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.518540 (E_RNA)
where:
Base-Base interactions energy: -324.900
where: short stacking energy: -155.240
Base-Backbone interact. energy: -0.572
local terms energy: -171.046910
where:
bonds (distance) C4'-P energy: -31.218
bonds (distance) P-C4' energy: -33.089
flat angles C4'-P-C4' energy: -39.477
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -46.265
Dist. restrs. and SS energy: 13.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -412.214573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.214573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.017324 (E_RNA)
where:
Base-Base interactions energy: -274.449
where: short stacking energy: -120.649
Base-Backbone interact. energy: -0.924
local terms energy: -153.645132
where:
bonds (distance) C4'-P energy: -37.137
bonds (distance) P-C4' energy: -31.568
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -17.926
tors. eta vs tors. theta energy: -32.713
Dist. restrs. and SS energy: 16.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -413.275896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.275896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.478602 (E_RNA)
where:
Base-Base interactions energy: -272.313
where: short stacking energy: -111.078
Base-Backbone interact. energy: -0.387
local terms energy: -158.778143
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -34.335
flat angles C4'-P-C4' energy: -29.763
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -38.480
Dist. restrs. and SS energy: 18.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -331.225616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.225616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.855980 (E_RNA)
where:
Base-Base interactions energy: -203.896
where: short stacking energy: -88.354
Base-Backbone interact. energy: -1.192
local terms energy: -136.768236
where:
bonds (distance) C4'-P energy: -28.043
bonds (distance) P-C4' energy: -28.324
flat angles C4'-P-C4' energy: -35.313
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -22.054
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: 7, replica: 4
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -289.344758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.344758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.394542 (E_RNA)
where:
Base-Base interactions energy: -180.709
where: short stacking energy: -90.318
Base-Backbone interact. energy: -0.230
local terms energy: -123.455295
where:
bonds (distance) C4'-P energy: -32.235
bonds (distance) P-C4' energy: -23.284
flat angles C4'-P-C4' energy: -30.377
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -21.643
Dist. restrs. and SS energy: 15.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -227.616540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.616540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.793272 (E_RNA)
where:
Base-Base interactions energy: -133.778
where: short stacking energy: -61.919
Base-Backbone interact. energy: 0.062
local terms energy: -102.077391
where:
bonds (distance) C4'-P energy: -24.575
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -23.368
flat angles P-C4'-P energy: -13.136
tors. eta vs tors. theta energy: -7.070
Dist. restrs. and SS energy: 8.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -182.120010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.120010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.155952 (E_RNA)
where:
Base-Base interactions energy: -83.520
where: short stacking energy: -60.840
Base-Backbone interact. energy: 4.677
local terms energy: -111.313180
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -27.383
flat angles P-C4'-P energy: -15.917
tors. eta vs tors. theta energy: -7.201
Dist. restrs. and SS energy: 8.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -119.273956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.273956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.586221 (E_RNA)
where:
Base-Base interactions energy: -45.514
where: short stacking energy: -42.747
Base-Backbone interact. energy: -1.598
local terms energy: -90.474368
where:
bonds (distance) C4'-P energy: -29.156
bonds (distance) P-C4' energy: -28.511
flat angles C4'-P-C4' energy: -20.647
flat angles P-C4'-P energy: -18.137
tors. eta vs tors. theta energy: 5.977
Dist. restrs. and SS energy: 18.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -534.275910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.275910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.230852 (E_RNA)
where:
Base-Base interactions energy: -397.412
where: short stacking energy: -145.332
Base-Backbone interact. energy: -0.354
local terms energy: -146.465232
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -29.663
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -41.851
Dist. restrs. and SS energy: 9.955 (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: 3
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -533.553431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.553431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.322643 (E_RNA)
where:
Base-Base interactions energy: -373.116
where: short stacking energy: -161.656
Base-Backbone interact. energy: -1.511
local terms energy: -170.424596
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -32.596
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -51.043
Dist. restrs. and SS energy: 10.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -468.861663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.861663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.820142 (E_RNA)
where:
Base-Base interactions energy: -314.910
where: short stacking energy: -134.367
Base-Backbone interact. energy: -0.096
local terms energy: -168.019172
where:
bonds (distance) C4'-P energy: -33.773
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -35.857
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -46.134
Dist. restrs. and SS energy: 12.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.205 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -419.265627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.265627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.417135 (E_RNA)
where:
Base-Base interactions energy: -296.404
where: short stacking energy: -106.829
Base-Backbone interact. energy: -0.051
local terms energy: -139.962250
where:
bonds (distance) C4'-P energy: -23.841
bonds (distance) P-C4' energy: -34.512
flat angles C4'-P-C4' energy: -30.062
flat angles P-C4'-P energy: -22.431
tors. eta vs tors. theta energy: -29.116
Dist. restrs. and SS energy: 17.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -399.990472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.990472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.378300 (E_RNA)
where:
Base-Base interactions energy: -273.167
where: short stacking energy: -130.346
Base-Backbone interact. energy: -1.134
local terms energy: -141.077161
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -35.216
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -14.783
tors. eta vs tors. theta energy: -35.949
Dist. restrs. and SS energy: 15.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -358.535790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.535790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.842619 (E_RNA)
where:
Base-Base interactions energy: -229.645
where: short stacking energy: -106.905
Base-Backbone interact. energy: 0.411
local terms energy: -137.608910
where:
bonds (distance) C4'-P energy: -28.804
bonds (distance) P-C4' energy: -30.464
flat angles C4'-P-C4' energy: -28.673
flat angles P-C4'-P energy: -19.962
tors. eta vs tors. theta energy: -29.706
Dist. restrs. and SS energy: 8.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -295.591153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.591153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.800543 (E_RNA)
where:
Base-Base interactions energy: -177.595
where: short stacking energy: -89.212
Base-Backbone interact. energy: -1.485
local terms energy: -126.720487
where:
bonds (distance) C4'-P energy: -32.215
bonds (distance) P-C4' energy: -24.357
flat angles C4'-P-C4' energy: -29.331
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -18.612
Dist. restrs. and SS energy: 10.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -184.079151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.569523 (E_RNA)
where:
Base-Base interactions energy: -103.837
where: short stacking energy: -52.021
Base-Backbone interact. energy: 0.079
local terms energy: -95.811508
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -32.745
flat angles C4'-P-C4' energy: -21.691
flat angles P-C4'-P energy: -17.395
tors. eta vs tors. theta energy: 2.638
Dist. restrs. and SS energy: 15.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -158.424599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.424599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.708641 (E_RNA)
where:
Base-Base interactions energy: -74.914
where: short stacking energy: -43.197
Base-Backbone interact. energy: 1.732
local terms energy: -100.526592
where:
bonds (distance) C4'-P energy: -28.509
bonds (distance) P-C4' energy: -25.940
flat angles C4'-P-C4' energy: -28.358
flat angles P-C4'-P energy: -20.197
tors. eta vs tors. theta energy: 2.477
Dist. restrs. and SS energy: 15.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 141
Temperature: 1.350000
Total energy: -163.556750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.556750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.136420 (E_RNA)
where:
Base-Base interactions energy: -71.335
where: short stacking energy: -49.023
Base-Backbone interact. energy: -0.776
local terms energy: -103.025753
where:
bonds (distance) C4'-P energy: -31.518
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -21.827
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -5.311
Dist. restrs. and SS energy: 11.580 (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: 2
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -526.162488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.162488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.622862 (E_RNA)
where:
Base-Base interactions energy: -374.728
where: short stacking energy: -139.880
Base-Backbone interact. energy: 2.713
local terms energy: -161.607738
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -37.593
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -29.188
tors. eta vs tors. theta energy: -38.161
Dist. restrs. and SS energy: 7.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 142
Temperature: 0.950000
Total energy: -517.290255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.290255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.263646 (E_RNA)
where:
Base-Base interactions energy: -352.422
where: short stacking energy: -150.939
Base-Backbone interact. energy: -0.393
local terms energy: -174.447894
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -25.309
tors. eta vs tors. theta energy: -46.558
Dist. restrs. and SS energy: 9.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -470.482664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.482664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.348566 (E_RNA)
where:
Base-Base interactions energy: -324.166
where: short stacking energy: -140.428
Base-Backbone interact. energy: -0.996
local terms energy: -161.186773
where:
bonds (distance) C4'-P energy: -23.467
bonds (distance) P-C4' energy: -36.493
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -28.157
tors. eta vs tors. theta energy: -39.108
Dist. restrs. and SS energy: 15.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -410.295226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.295226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.152679 (E_RNA)
where:
Base-Base interactions energy: -275.601
where: short stacking energy: -124.304
Base-Backbone interact. energy: -0.478
local terms energy: -149.073439
where:
bonds (distance) C4'-P energy: -29.297
bonds (distance) P-C4' energy: -35.619
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -18.530
tors. eta vs tors. theta energy: -32.849
Dist. restrs. and SS energy: 14.857 (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: 7
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -388.329999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.329999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.311733 (E_RNA)
where:
Base-Base interactions energy: -250.339
where: short stacking energy: -94.414
Base-Backbone interact. energy: -0.858
local terms energy: -153.113967
where:
bonds (distance) C4'-P energy: -33.249
bonds (distance) P-C4' energy: -33.713
flat angles C4'-P-C4' energy: -33.720
flat angles P-C4'-P energy: -21.562
tors. eta vs tors. theta energy: -30.870
Dist. restrs. and SS energy: 15.982 (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: 1
=====================================
Write number: 142
Temperature: 1.150000
Total energy: -341.835728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.835728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.181585 (E_RNA)
where:
Base-Base interactions energy: -232.535
where: short stacking energy: -98.892
Base-Backbone interact. energy: 1.761
local terms energy: -118.407164
where:
bonds (distance) C4'-P energy: -26.510
bonds (distance) P-C4' energy: -32.715
flat angles C4'-P-C4' energy: -25.477
flat angles P-C4'-P energy: -16.756
tors. eta vs tors. theta energy: -16.949
Dist. restrs. and SS energy: 7.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -290.023193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.023193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.694507 (E_RNA)
where:
Base-Base interactions energy: -180.358
where: short stacking energy: -85.663
Base-Backbone interact. energy: -0.383
local terms energy: -122.952742
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -26.633
flat angles C4'-P-C4' energy: -26.828
flat angles P-C4'-P energy: -17.694
tors. eta vs tors. theta energy: -20.821
Dist. restrs. and SS energy: 13.671 (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: 8
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -158.780084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.780084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.195239 (E_RNA)
where:
Base-Base interactions energy: -74.705
where: short stacking energy: -49.521
Base-Backbone interact. energy: 1.655
local terms energy: -98.144589
where:
bonds (distance) C4'-P energy: -28.594
bonds (distance) P-C4' energy: -24.025
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -13.827
tors. eta vs tors. theta energy: -3.414
Dist. restrs. and SS energy: 12.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 142
Temperature: 1.300000
Total energy: -166.799241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.799241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.875900 (E_RNA)
where:
Base-Base interactions energy: -103.225
where: short stacking energy: -39.420
Base-Backbone interact. energy: -0.077
local terms energy: -83.574460
where:
bonds (distance) C4'-P energy: -26.987
bonds (distance) P-C4' energy: -23.208
flat angles C4'-P-C4' energy: -26.907
flat angles P-C4'-P energy: -13.153
tors. eta vs tors. theta energy: 6.681
Dist. restrs. and SS energy: 20.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -138.016044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.016044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.203634 (E_RNA)
where:
Base-Base interactions energy: -73.382
where: short stacking energy: -25.588
Base-Backbone interact. energy: 0.373
local terms energy: -77.194260
where:
bonds (distance) C4'-P energy: -24.391
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -18.398
flat angles P-C4'-P energy: -13.843
tors. eta vs tors. theta energy: 11.741
Dist. restrs. and SS energy: 12.188 (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: 2
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -530.863944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.863944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.293328 (E_RNA)
where:
Base-Base interactions energy: -365.431
where: short stacking energy: -124.054
Base-Backbone interact. energy: -1.113
local terms energy: -170.749943
where:
bonds (distance) C4'-P energy: -34.872
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -34.284
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -40.633
Dist. restrs. and SS energy: 6.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 143
Temperature: 0.950000
Total energy: -502.269865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.269865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.366897 (E_RNA)
where:
Base-Base interactions energy: -344.888
where: short stacking energy: -152.553
Base-Backbone interact. energy: -0.544
local terms energy: -166.935293
where:
bonds (distance) C4'-P energy: -33.213
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -24.128
tors. eta vs tors. theta energy: -47.668
Dist. restrs. and SS energy: 10.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -455.617877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.617877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.438333 (E_RNA)
where:
Base-Base interactions energy: -314.202
where: short stacking energy: -126.013
Base-Backbone interact. energy: -1.641
local terms energy: -153.595445
where:
bonds (distance) C4'-P energy: -31.221
bonds (distance) P-C4' energy: -32.848
flat angles C4'-P-C4' energy: -34.263
flat angles P-C4'-P energy: -20.167
tors. eta vs tors. theta energy: -35.097
Dist. restrs. and SS energy: 13.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -451.665314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.665314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.661651 (E_RNA)
where:
Base-Base interactions energy: -318.701
where: short stacking energy: -133.675
Base-Backbone interact. energy: 1.387
local terms energy: -152.346747
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -33.362
flat angles C4'-P-C4' energy: -33.906
flat angles P-C4'-P energy: -24.156
tors. eta vs tors. theta energy: -34.607
Dist. restrs. and SS energy: 17.996 (S_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: 143
Temperature: 1.100000
Total energy: -414.965751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.965751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.397008 (E_RNA)
where:
Base-Base interactions energy: -278.010
where: short stacking energy: -116.574
Base-Backbone interact. energy: -0.163
local terms energy: -149.223739
where:
bonds (distance) C4'-P energy: -29.389
bonds (distance) P-C4' energy: -35.271
flat angles C4'-P-C4' energy: -25.170
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -38.882
Dist. restrs. and SS energy: 12.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -335.835822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.835822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.232097 (E_RNA)
where:
Base-Base interactions energy: -208.161
where: short stacking energy: -91.810
Base-Backbone interact. energy: -0.432
local terms energy: -137.639069
where:
bonds (distance) C4'-P energy: -34.616
bonds (distance) P-C4' energy: -28.994
flat angles C4'-P-C4' energy: -29.169
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -21.542
Dist. restrs. and SS energy: 10.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -285.309230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.309230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.759849 (E_RNA)
where:
Base-Base interactions energy: -173.937
where: short stacking energy: -90.647
Base-Backbone interact. energy: -1.212
local terms energy: -120.609987
where:
bonds (distance) C4'-P energy: -25.775
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -24.570
flat angles P-C4'-P energy: -20.105
tors. eta vs tors. theta energy: -19.154
Dist. restrs. and SS energy: 10.451 (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: 143
Temperature: 1.250000
Total energy: -176.094565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.094565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.859944 (E_RNA)
where:
Base-Base interactions energy: -67.235
where: short stacking energy: -45.503
Base-Backbone interact. energy: 0.058
local terms energy: -127.682868
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -33.659
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -14.443
Dist. restrs. and SS energy: 18.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -189.424577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.424577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.330099 (E_RNA)
where:
Base-Base interactions energy: -94.638
where: short stacking energy: -54.434
Base-Backbone interact. energy: -0.450
local terms energy: -104.241800
where:
bonds (distance) C4'-P energy: -26.591
bonds (distance) P-C4' energy: -29.176
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -12.817
tors. eta vs tors. theta energy: -12.010
Dist. restrs. and SS energy: 9.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -163.642157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.642157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.568054 (E_RNA)
where:
Base-Base interactions energy: -81.230
where: short stacking energy: -62.031
Base-Backbone interact. energy: -0.440
local terms energy: -96.897980
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -22.290
flat angles P-C4'-P energy: -13.208
tors. eta vs tors. theta energy: -6.546
Dist. restrs. and SS energy: 14.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -525.103348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.103348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.973074 (E_RNA)
where:
Base-Base interactions energy: -368.235
where: short stacking energy: -155.552
Base-Backbone interact. energy: -0.082
local terms energy: -167.655377
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -31.205
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -19.606
tors. eta vs tors. theta energy: -50.446
Dist. restrs. and SS energy: 10.870 (S_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: 144
Temperature: 0.950000
Total energy: -505.373597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.373597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.392381 (E_RNA)
where:
Base-Base interactions energy: -360.132
where: short stacking energy: -131.166
Base-Backbone interact. energy: -0.704
local terms energy: -151.556565
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -25.814
flat angles C4'-P-C4' energy: -35.317
flat angles P-C4'-P energy: -22.233
tors. eta vs tors. theta energy: -38.528
Dist. restrs. and SS energy: 7.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -454.537159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.537159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.168868 (E_RNA)
where:
Base-Base interactions energy: -303.888
where: short stacking energy: -133.493
Base-Backbone interact. energy: -0.776
local terms energy: -164.504984
where:
bonds (distance) C4'-P energy: -27.827
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -46.472
Dist. restrs. and SS energy: 14.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -425.663938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.663938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.751530 (E_RNA)
where:
Base-Base interactions energy: -292.134
where: short stacking energy: -128.526
Base-Backbone interact. energy: -0.235
local terms energy: -152.382340
where:
bonds (distance) C4'-P energy: -30.981
bonds (distance) P-C4' energy: -27.753
flat angles C4'-P-C4' energy: -38.126
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -34.626
Dist. restrs. and SS energy: 19.088 (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: 7
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -396.352871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.352871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.453529 (E_RNA)
where:
Base-Base interactions energy: -255.128
where: short stacking energy: -103.091
Base-Backbone interact. energy: 1.441
local terms energy: -155.765984
where:
bonds (distance) C4'-P energy: -35.002
bonds (distance) P-C4' energy: -33.522
flat angles C4'-P-C4' energy: -37.255
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -35.683
Dist. restrs. and SS energy: 13.101 (S_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: 1.150000
Total energy: -281.436262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.436262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.785645 (E_RNA)
where:
Base-Base interactions energy: -158.788
where: short stacking energy: -78.988
Base-Backbone interact. energy: 4.383
local terms energy: -136.301112
where:
bonds (distance) C4'-P energy: -29.890
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -35.562
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -19.608
Dist. restrs. and SS energy: 8.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -263.113452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.113452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.679015 (E_RNA)
where:
Base-Base interactions energy: -163.251
where: short stacking energy: -67.825
Base-Backbone interact. energy: -1.326
local terms energy: -108.102129
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -25.774
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -9.711
Dist. restrs. and SS energy: 9.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 144
Temperature: 1.250000
Total energy: -189.968957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.968957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.539530 (E_RNA)
where:
Base-Base interactions energy: -92.300
where: short stacking energy: -45.687
Base-Backbone interact. energy: 0.060
local terms energy: -107.299512
where:
bonds (distance) C4'-P energy: -33.217
bonds (distance) P-C4' energy: -37.140
flat angles C4'-P-C4' energy: -23.414
flat angles P-C4'-P energy: -12.123
tors. eta vs tors. theta energy: -1.406
Dist. restrs. and SS energy: 9.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 144
Temperature: 1.300000
Total energy: -167.533486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.533486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.900662 (E_RNA)
where:
Base-Base interactions energy: -95.653
where: short stacking energy: -52.153
Base-Backbone interact. energy: 4.541
local terms energy: -93.789001
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -35.870
flat angles C4'-P-C4' energy: -18.892
flat angles P-C4'-P energy: -8.459
tors. eta vs tors. theta energy: -1.523
Dist. restrs. and SS energy: 17.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -173.167166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.167166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.443070 (E_RNA)
where:
Base-Base interactions energy: -90.277
where: short stacking energy: -50.152
Base-Backbone interact. energy: -1.530
local terms energy: -94.636197
where:
bonds (distance) C4'-P energy: -32.685
bonds (distance) P-C4' energy: -26.788
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -15.570
tors. eta vs tors. theta energy: -0.959
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: 3
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -543.435826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.435826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.846918 (E_RNA)
where:
Base-Base interactions energy: -380.142
where: short stacking energy: -155.133
Base-Backbone interact. energy: -0.198
local terms energy: -174.688304
where:
bonds (distance) C4'-P energy: -30.115
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -37.580
flat angles P-C4'-P energy: -27.262
tors. eta vs tors. theta energy: -45.861
Dist. restrs. and SS energy: 11.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -491.694405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.694405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.052911 (E_RNA)
where:
Base-Base interactions energy: -350.843
where: short stacking energy: -126.759
Base-Backbone interact. energy: -2.027
local terms energy: -147.182570
where:
bonds (distance) C4'-P energy: -26.962
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -38.567
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -33.279
Dist. restrs. and SS energy: 8.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 145
Temperature: 1.000000
Total energy: -463.933514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.933514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.566348 (E_RNA)
where:
Base-Base interactions energy: -310.449
where: short stacking energy: -132.045
Base-Backbone interact. energy: -0.652
local terms energy: -165.465511
where:
bonds (distance) C4'-P energy: -30.762
bonds (distance) P-C4' energy: -38.554
flat angles C4'-P-C4' energy: -36.416
flat angles P-C4'-P energy: -22.672
tors. eta vs tors. theta energy: -37.061
Dist. restrs. and SS energy: 12.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -430.331638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.331638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.298693 (E_RNA)
where:
Base-Base interactions energy: -307.449
where: short stacking energy: -128.235
Base-Backbone interact. energy: -0.691
local terms energy: -141.159158
where:
bonds (distance) C4'-P energy: -30.484
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -35.962
flat angles P-C4'-P energy: -11.142
tors. eta vs tors. theta energy: -34.759
Dist. restrs. and SS energy: 18.967 (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: 7
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -385.663599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.663599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.240565 (E_RNA)
where:
Base-Base interactions energy: -255.508
where: short stacking energy: -105.695
Base-Backbone interact. energy: -1.447
local terms energy: -145.286071
where:
bonds (distance) C4'-P energy: -32.749
bonds (distance) P-C4' energy: -30.622
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -27.942
tors. eta vs tors. theta energy: -26.792
Dist. restrs. and SS energy: 16.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 145
Temperature: 1.150000
Total energy: -303.236735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.236735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.475985 (E_RNA)
where:
Base-Base interactions energy: -183.597
where: short stacking energy: -88.057
Base-Backbone interact. energy: 0.094
local terms energy: -129.973021
where:
bonds (distance) C4'-P energy: -32.312
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -29.880
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -25.583
Dist. restrs. and SS energy: 10.239 (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: 1
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -286.544885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.544885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.765784 (E_RNA)
where:
Base-Base interactions energy: -166.377
where: short stacking energy: -86.503
Base-Backbone interact. energy: -0.235
local terms energy: -130.916307
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -26.890
flat angles P-C4'-P energy: -19.669
tors. eta vs tors. theta energy: -25.595
Dist. restrs. and SS energy: 10.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -177.789204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.789204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.511089 (E_RNA)
where:
Base-Base interactions energy: -87.944
where: short stacking energy: -65.825
Base-Backbone interact. energy: -0.454
local terms energy: -102.113744
where:
bonds (distance) C4'-P energy: -20.379
bonds (distance) P-C4' energy: -27.959
flat angles C4'-P-C4' energy: -21.922
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -15.400
Dist. restrs. and SS energy: 12.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -167.319670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.319670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.380373 (E_RNA)
where:
Base-Base interactions energy: -75.841
where: short stacking energy: -32.290
Base-Backbone interact. energy: -1.581
local terms energy: -104.958866
where:
bonds (distance) C4'-P energy: -32.296
bonds (distance) P-C4' energy: -28.402
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: 4.538
Dist. restrs. and SS energy: 15.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -149.940664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.940664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.087393 (E_RNA)
where:
Base-Base interactions energy: -77.420
where: short stacking energy: -38.938
Base-Backbone interact. energy: 0.685
local terms energy: -88.352511
where:
bonds (distance) C4'-P energy: -23.252
bonds (distance) P-C4' energy: -29.278
flat angles C4'-P-C4' energy: -19.942
flat angles P-C4'-P energy: -11.214
tors. eta vs tors. theta energy: -4.666
Dist. restrs. and SS energy: 15.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -526.286845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.286845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.538360 (E_RNA)
where:
Base-Base interactions energy: -364.190
where: short stacking energy: -153.459
Base-Backbone interact. energy: -1.097
local terms energy: -173.251184
where:
bonds (distance) C4'-P energy: -35.072
bonds (distance) P-C4' energy: -33.909
flat angles C4'-P-C4' energy: -32.583
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -47.973
Dist. restrs. and SS energy: 12.252 (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: 2
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -513.769351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.769351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.561082 (E_RNA)
where:
Base-Base interactions energy: -366.727
where: short stacking energy: -136.115
Base-Backbone interact. energy: -0.837
local terms energy: -153.997573
where:
bonds (distance) C4'-P energy: -28.748
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -30.975
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -39.213
Dist. restrs. and SS energy: 7.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -429.298374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.298374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.217853 (E_RNA)
where:
Base-Base interactions energy: -315.883
where: short stacking energy: -128.251
Base-Backbone interact. energy: -1.562
local terms energy: -132.772990
where:
bonds (distance) C4'-P energy: -25.442
bonds (distance) P-C4' energy: -29.887
flat angles C4'-P-C4' energy: -33.144
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -30.043
Dist. restrs. and SS energy: 20.919 (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: 9
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -456.165517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.165517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.324295 (E_RNA)
where:
Base-Base interactions energy: -310.144
where: short stacking energy: -133.115
Base-Backbone interact. energy: -0.299
local terms energy: -159.881519
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -35.043
flat angles C4'-P-C4' energy: -31.547
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -44.128
Dist. restrs. and SS energy: 14.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -411.056144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.056144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.128468 (E_RNA)
where:
Base-Base interactions energy: -283.741
where: short stacking energy: -112.697
Base-Backbone interact. energy: -1.424
local terms energy: -142.963964
where:
bonds (distance) C4'-P energy: -34.553
bonds (distance) P-C4' energy: -29.250
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -27.026
Dist. restrs. and SS energy: 17.072 (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: 4
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -313.909906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.909906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.929518 (E_RNA)
where:
Base-Base interactions energy: -206.170
where: short stacking energy: -88.338
Base-Backbone interact. energy: -0.958
local terms energy: -123.801378
where:
bonds (distance) C4'-P energy: -32.273
bonds (distance) P-C4' energy: -26.227
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -16.682
tors. eta vs tors. theta energy: -20.891
Dist. restrs. and SS energy: 17.020 (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: 1
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -275.268429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.268429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.226003 (E_RNA)
where:
Base-Base interactions energy: -168.400
where: short stacking energy: -82.807
Base-Backbone interact. energy: -0.415
local terms energy: -115.411418
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -26.508
flat angles C4'-P-C4' energy: -24.792
flat angles P-C4'-P energy: -16.402
tors. eta vs tors. theta energy: -16.843
Dist. restrs. and SS energy: 8.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -164.010238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.010238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.861133 (E_RNA)
where:
Base-Base interactions energy: -74.150
where: short stacking energy: -47.742
Base-Backbone interact. energy: -0.721
local terms energy: -100.989866
where:
bonds (distance) C4'-P energy: -25.584
bonds (distance) P-C4' energy: -32.782
flat angles C4'-P-C4' energy: -22.838
flat angles P-C4'-P energy: -19.783
tors. eta vs tors. theta energy: -0.003
Dist. restrs. and SS energy: 11.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 146
Temperature: 1.300000
Total energy: -164.271976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.271976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.475967 (E_RNA)
where:
Base-Base interactions energy: -86.436
where: short stacking energy: -45.582
Base-Backbone interact. energy: -1.259
local terms energy: -90.781121
where:
bonds (distance) C4'-P energy: -21.913
bonds (distance) P-C4' energy: -27.850
flat angles C4'-P-C4' energy: -18.593
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -1.200
Dist. restrs. and SS energy: 14.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -135.622204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.622204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.975426 (E_RNA)
where:
Base-Base interactions energy: -56.179
where: short stacking energy: -29.864
Base-Backbone interact. energy: -1.965
local terms energy: -93.831778
where:
bonds (distance) C4'-P energy: -26.837
bonds (distance) P-C4' energy: -34.942
flat angles C4'-P-C4' energy: -21.883
flat angles P-C4'-P energy: -14.866
tors. eta vs tors. theta energy: 4.696
Dist. restrs. and SS energy: 16.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -523.746707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.746707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.195548 (E_RNA)
where:
Base-Base interactions energy: -371.163
where: short stacking energy: -153.303
Base-Backbone interact. energy: -1.190
local terms energy: -162.842629
where:
bonds (distance) C4'-P energy: -33.564
bonds (distance) P-C4' energy: -30.671
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -40.696
Dist. restrs. and SS energy: 11.449 (S_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: 147
Temperature: 0.950000
Total energy: -504.611215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.611215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.226993 (E_RNA)
where:
Base-Base interactions energy: -354.654
where: short stacking energy: -131.230
Base-Backbone interact. energy: -0.735
local terms energy: -158.838209
where:
bonds (distance) C4'-P energy: -34.077
bonds (distance) P-C4' energy: -31.994
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -41.126
Dist. restrs. and SS energy: 9.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 147
Temperature: 1.000000
Total energy: -451.387579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.387579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.396038 (E_RNA)
where:
Base-Base interactions energy: -320.010
where: short stacking energy: -134.778
Base-Backbone interact. energy: 0.092
local terms energy: -148.478409
where:
bonds (distance) C4'-P energy: -28.311
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -29.605
flat angles P-C4'-P energy: -28.667
tors. eta vs tors. theta energy: -31.071
Dist. restrs. and SS energy: 17.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -461.792600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.792600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.240269 (E_RNA)
where:
Base-Base interactions energy: -322.917
where: short stacking energy: -142.394
Base-Backbone interact. energy: -1.042
local terms energy: -149.281558
where:
bonds (distance) C4'-P energy: -29.020
bonds (distance) P-C4' energy: -28.162
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: -43.211
Dist. restrs. and SS energy: 11.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 147
Temperature: 1.100000
Total energy: -399.120943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.120943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.074973 (E_RNA)
where:
Base-Base interactions energy: -264.446
where: short stacking energy: -119.798
Base-Backbone interact. energy: -1.666
local terms energy: -149.963743
where:
bonds (distance) C4'-P energy: -30.298
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -33.921
flat angles P-C4'-P energy: -23.833
tors. eta vs tors. theta energy: -34.464
Dist. restrs. and SS energy: 16.954 (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: 4
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -318.881302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.881302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.570711 (E_RNA)
where:
Base-Base interactions energy: -213.668
where: short stacking energy: -98.973
Base-Backbone interact. energy: -0.288
local terms energy: -116.614643
where:
bonds (distance) C4'-P energy: -22.841
bonds (distance) P-C4' energy: -28.707
flat angles C4'-P-C4' energy: -28.661
flat angles P-C4'-P energy: -17.352
tors. eta vs tors. theta energy: -19.053
Dist. restrs. and SS energy: 11.689 (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: 1
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -270.003469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.003469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.270637 (E_RNA)
where:
Base-Base interactions energy: -168.324
where: short stacking energy: -77.987
Base-Backbone interact. energy: 0.007
local terms energy: -113.953865
where:
bonds (distance) C4'-P energy: -31.482
bonds (distance) P-C4' energy: -27.738
flat angles C4'-P-C4' energy: -23.612
flat angles P-C4'-P energy: -13.326
tors. eta vs tors. theta energy: -17.795
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: 8, replica: 6
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -190.421887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.421887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.870049 (E_RNA)
where:
Base-Base interactions energy: -108.554
where: short stacking energy: -58.500
Base-Backbone interact. energy: -1.329
local terms energy: -94.987093
where:
bonds (distance) C4'-P energy: -32.980
bonds (distance) P-C4' energy: -28.374
flat angles C4'-P-C4' energy: -18.821
flat angles P-C4'-P energy: -9.830
tors. eta vs tors. theta energy: -4.981
Dist. restrs. and SS energy: 14.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -193.090769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.090769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.804993 (E_RNA)
where:
Base-Base interactions energy: -103.715
where: short stacking energy: -52.619
Base-Backbone interact. energy: -1.318
local terms energy: -102.771565
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -28.075
flat angles C4'-P-C4' energy: -29.297
flat angles P-C4'-P energy: -9.675
tors. eta vs tors. theta energy: -8.779
Dist. restrs. and SS energy: 14.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 147
Temperature: 1.350000
Total energy: -158.222227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.222227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.377601 (E_RNA)
where:
Base-Base interactions energy: -96.654
where: short stacking energy: -50.540
Base-Backbone interact. energy: -0.042
local terms energy: -79.742917
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -23.594
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -6.087
tors. eta vs tors. theta energy: 7.193
Dist. restrs. and SS energy: 18.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -525.835197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.835197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.857128 (E_RNA)
where:
Base-Base interactions energy: -372.318
where: short stacking energy: -148.601
Base-Backbone interact. energy: -1.147
local terms energy: -162.392043
where:
bonds (distance) C4'-P energy: -29.555
bonds (distance) P-C4' energy: -32.384
flat angles C4'-P-C4' energy: -31.721
flat angles P-C4'-P energy: -20.092
tors. eta vs tors. theta energy: -48.641
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: 2, replica: 2
=====================================
Write number: 148
Temperature: 0.950000
Total energy: -500.334219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.334219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.409902 (E_RNA)
where:
Base-Base interactions energy: -345.802
where: short stacking energy: -132.425
Base-Backbone interact. energy: -0.067
local terms energy: -162.540413
where:
bonds (distance) C4'-P energy: -25.942
bonds (distance) P-C4' energy: -31.445
flat angles C4'-P-C4' energy: -36.009
flat angles P-C4'-P energy: -26.213
tors. eta vs tors. theta energy: -42.931
Dist. restrs. and SS energy: 8.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -451.774132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.774132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.858430 (E_RNA)
where:
Base-Base interactions energy: -314.375
where: short stacking energy: -150.324
Base-Backbone interact. energy: -0.755
local terms energy: -148.727790
where:
bonds (distance) C4'-P energy: -29.008
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -36.425
flat angles P-C4'-P energy: -14.881
tors. eta vs tors. theta energy: -39.679
Dist. restrs. and SS energy: 12.084 (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: 10
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -434.222278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.222278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.327013 (E_RNA)
where:
Base-Base interactions energy: -301.002
where: short stacking energy: -137.016
Base-Backbone interact. energy: -0.195
local terms energy: -151.130493
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -40.577
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -13.026
tors. eta vs tors. theta energy: -42.878
Dist. restrs. and SS energy: 18.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -387.093462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.093462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.233219 (E_RNA)
where:
Base-Base interactions energy: -262.262
where: short stacking energy: -109.575
Base-Backbone interact. energy: -0.421
local terms energy: -142.550687
where:
bonds (distance) C4'-P energy: -24.057
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -28.974
flat angles P-C4'-P energy: -25.826
tors. eta vs tors. theta energy: -33.695
Dist. restrs. and SS energy: 18.140 (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: 4
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -341.805003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.805003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.090899 (E_RNA)
where:
Base-Base interactions energy: -211.992
where: short stacking energy: -88.673
Base-Backbone interact. energy: 0.167
local terms energy: -141.265920
where:
bonds (distance) C4'-P energy: -32.142
bonds (distance) P-C4' energy: -41.458
flat angles C4'-P-C4' energy: -27.984
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -22.808
Dist. restrs. and SS energy: 11.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 148
Temperature: 1.200000
Total energy: -313.424755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.424755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.284230 (E_RNA)
where:
Base-Base interactions energy: -197.476
where: short stacking energy: -84.096
Base-Backbone interact. energy: -0.070
local terms energy: -127.737853
where:
bonds (distance) C4'-P energy: -28.719
bonds (distance) P-C4' energy: -28.210
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -21.386
Dist. restrs. and SS energy: 11.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -191.231959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.231959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.516660 (E_RNA)
where:
Base-Base interactions energy: -118.552
where: short stacking energy: -60.552
Base-Backbone interact. energy: 1.313
local terms energy: -90.277909
where:
bonds (distance) C4'-P energy: -26.928
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -29.483
flat angles P-C4'-P energy: -6.919
tors. eta vs tors. theta energy: 2.108
Dist. restrs. and SS energy: 16.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -208.241858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.241858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.774843 (E_RNA)
where:
Base-Base interactions energy: -110.932
where: short stacking energy: -51.859
Base-Backbone interact. energy: 1.317
local terms energy: -111.159222
where:
bonds (distance) C4'-P energy: -29.406
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -23.651
flat angles P-C4'-P energy: -13.816
tors. eta vs tors. theta energy: -10.693
Dist. restrs. and SS energy: 12.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 148
Temperature: 1.350000
Total energy: -171.386217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.386217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.636826 (E_RNA)
where:
Base-Base interactions energy: -87.165
where: short stacking energy: -55.246
Base-Backbone interact. energy: 0.094
local terms energy: -98.566555
where:
bonds (distance) C4'-P energy: -23.820
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -25.833
flat angles P-C4'-P energy: -13.266
tors. eta vs tors. theta energy: -5.526
Dist. restrs. and SS energy: 14.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -530.835471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.835471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.263273 (E_RNA)
where:
Base-Base interactions energy: -369.703
where: short stacking energy: -166.194
Base-Backbone interact. energy: -1.234
local terms energy: -172.326182
where:
bonds (distance) C4'-P energy: -37.272
bonds (distance) P-C4' energy: -31.202
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -21.376
tors. eta vs tors. theta energy: -49.466
Dist. restrs. and SS energy: 12.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -505.223828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.223828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.217807 (E_RNA)
where:
Base-Base interactions energy: -352.894
where: short stacking energy: -144.068
Base-Backbone interact. energy: 1.534
local terms energy: -166.857592
where:
bonds (distance) C4'-P energy: -33.432
bonds (distance) P-C4' energy: -32.583
flat angles C4'-P-C4' energy: -36.578
flat angles P-C4'-P energy: -21.354
tors. eta vs tors. theta energy: -42.910
Dist. restrs. and SS energy: 12.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -465.091571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.091571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.655461 (E_RNA)
where:
Base-Base interactions energy: -305.964
where: short stacking energy: -136.709
Base-Backbone interact. energy: 0.427
local terms energy: -175.118959
where:
bonds (distance) C4'-P energy: -32.711
bonds (distance) P-C4' energy: -40.384
flat angles C4'-P-C4' energy: -37.337
flat angles P-C4'-P energy: -23.263
tors. eta vs tors. theta energy: -41.423
Dist. restrs. and SS energy: 15.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -413.982771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.982771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.732664 (E_RNA)
where:
Base-Base interactions energy: -285.047
where: short stacking energy: -115.875
Base-Backbone interact. energy: -1.973
local terms energy: -149.033967
where:
bonds (distance) C4'-P energy: -27.098
bonds (distance) P-C4' energy: -37.610
flat angles C4'-P-C4' energy: -29.176
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -32.110
Dist. restrs. and SS energy: 21.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -393.589697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.589697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.959139 (E_RNA)
where:
Base-Base interactions energy: -264.167
where: short stacking energy: -113.461
Base-Backbone interact. energy: -1.041
local terms energy: -142.751275
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -26.159
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -33.434
Dist. restrs. and SS energy: 14.369 (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: 4
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -346.960847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.960847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.815013 (E_RNA)
where:
Base-Base interactions energy: -211.990
where: short stacking energy: -98.431
Base-Backbone interact. energy: -0.740
local terms energy: -145.085011
where:
bonds (distance) C4'-P energy: -32.704
bonds (distance) P-C4' energy: -32.056
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -27.306
Dist. restrs. and SS energy: 10.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -322.778532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.778532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.496957 (E_RNA)
where:
Base-Base interactions energy: -219.414
where: short stacking energy: -89.067
Base-Backbone interact. energy: -1.135
local terms energy: -111.947190
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -29.050
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -15.655
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: 8, replica: 6
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -199.152855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.152855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.364437 (E_RNA)
where:
Base-Base interactions energy: -98.746
where: short stacking energy: -48.840
Base-Backbone interact. energy: -0.481
local terms energy: -112.137234
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -32.474
flat angles C4'-P-C4' energy: -32.836
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: 0.899
Dist. restrs. and SS energy: 12.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -164.089438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.089438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.393042 (E_RNA)
where:
Base-Base interactions energy: -76.179
where: short stacking energy: -54.769
Base-Backbone interact. energy: 0.957
local terms energy: -99.171402
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -24.889
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -14.223
tors. eta vs tors. theta energy: -1.562
Dist. restrs. and SS energy: 10.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 149
Temperature: 1.350000
Total energy: -154.376693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.376693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.351566 (E_RNA)
where:
Base-Base interactions energy: -72.425
where: short stacking energy: -48.529
Base-Backbone interact. energy: -1.203
local terms energy: -95.266326
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -29.331
flat angles C4'-P-C4' energy: -22.125
flat angles P-C4'-P energy: -10.735
tors. eta vs tors. theta energy: -3.825
Dist. restrs. and SS energy: 13.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -531.513358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.513358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.960404 (E_RNA)
where:
Base-Base interactions energy: -369.288
where: short stacking energy: -151.726
Base-Backbone interact. energy: -0.525
local terms energy: -174.266863
where:
bonds (distance) C4'-P energy: -34.877
bonds (distance) P-C4' energy: -36.198
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -19.013
tors. eta vs tors. theta energy: -49.572
Dist. restrs. and SS energy: 12.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.120 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -517.851435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.851435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.161163 (E_RNA)
where:
Base-Base interactions energy: -365.597
where: short stacking energy: -143.713
Base-Backbone interact. energy: -0.880
local terms energy: -161.683967
where:
bonds (distance) C4'-P energy: -29.239
bonds (distance) P-C4' energy: -33.491
flat angles C4'-P-C4' energy: -33.558
flat angles P-C4'-P energy: -25.245
tors. eta vs tors. theta energy: -40.152
Dist. restrs. and SS energy: 10.310 (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: 9
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -466.393482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.393482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.710674 (E_RNA)
where:
Base-Base interactions energy: -323.676
where: short stacking energy: -145.728
Base-Backbone interact. energy: 1.354
local terms energy: -163.388548
where:
bonds (distance) C4'-P energy: -33.420
bonds (distance) P-C4' energy: -28.788
flat angles C4'-P-C4' energy: -34.948
flat angles P-C4'-P energy: -20.975
tors. eta vs tors. theta energy: -45.258
Dist. restrs. and SS energy: 19.317 (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: 10
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -427.135827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.135827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.183622 (E_RNA)
where:
Base-Base interactions energy: -291.137
where: short stacking energy: -125.782
Base-Backbone interact. energy: -1.302
local terms energy: -156.744301
where:
bonds (distance) C4'-P energy: -33.416
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -34.446
Dist. restrs. and SS energy: 22.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 150
Temperature: 1.100000
Total energy: -350.624197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.624197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.677168 (E_RNA)
where:
Base-Base interactions energy: -212.324
where: short stacking energy: -99.223
Base-Backbone interact. energy: -1.590
local terms energy: -149.763654
where:
bonds (distance) C4'-P energy: -37.282
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -35.302
flat angles P-C4'-P energy: -23.434
tors. eta vs tors. theta energy: -22.601
Dist. restrs. and SS energy: 13.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -398.181454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.181454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.962275 (E_RNA)
where:
Base-Base interactions energy: -270.083
where: short stacking energy: -114.160
Base-Backbone interact. energy: -0.752
local terms energy: -140.127553
where:
bonds (distance) C4'-P energy: -33.755
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -14.046
tors. eta vs tors. theta energy: -30.116
Dist. restrs. and SS energy: 12.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -271.268016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.268016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.771440 (E_RNA)
where:
Base-Base interactions energy: -157.515
where: short stacking energy: -80.240
Base-Backbone interact. energy: 1.184
local terms energy: -125.440091
where:
bonds (distance) C4'-P energy: -24.106
bonds (distance) P-C4' energy: -34.949
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -18.708
tors. eta vs tors. theta energy: -18.972
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: 8, replica: 6
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -234.366554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.366554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.828657 (E_RNA)
where:
Base-Base interactions energy: -134.703
where: short stacking energy: -66.072
Base-Backbone interact. energy: -0.455
local terms energy: -112.670623
where:
bonds (distance) C4'-P energy: -34.680
bonds (distance) P-C4' energy: -23.757
flat angles C4'-P-C4' energy: -29.067
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: -11.978
Dist. restrs. and SS energy: 13.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -158.623737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.623737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.153322 (E_RNA)
where:
Base-Base interactions energy: -86.087
where: short stacking energy: -56.218
Base-Backbone interact. energy: -1.115
local terms energy: -88.951705
where:
bonds (distance) C4'-P energy: -25.273
bonds (distance) P-C4' energy: -33.192
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -5.399
tors. eta vs tors. theta energy: -4.556
Dist. restrs. and SS energy: 17.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -148.755044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.755044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.227761 (E_RNA)
where:
Base-Base interactions energy: -56.502
where: short stacking energy: -39.520
Base-Backbone interact. energy: 0.384
local terms energy: -105.109879
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -24.411
tors. eta vs tors. theta energy: 4.556
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: 3
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -533.999250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.999250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.579352 (E_RNA)
where:
Base-Base interactions energy: -369.129
where: short stacking energy: -148.238
Base-Backbone interact. energy: -1.164
local terms energy: -176.286164
where:
bonds (distance) C4'-P energy: -27.218
bonds (distance) P-C4' energy: -37.431
flat angles C4'-P-C4' energy: -36.310
flat angles P-C4'-P energy: -27.409
tors. eta vs tors. theta energy: -47.919
Dist. restrs. and SS energy: 12.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -504.780496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.713388 (E_RNA)
where:
Base-Base interactions energy: -356.374
where: short stacking energy: -133.508
Base-Backbone interact. energy: -0.553
local terms energy: -160.786223
where:
bonds (distance) C4'-P energy: -35.770
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -31.709
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -39.352
Dist. restrs. and SS energy: 12.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -461.868259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.868259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.927208 (E_RNA)
where:
Base-Base interactions energy: -305.036
where: short stacking energy: -132.843
Base-Backbone interact. energy: 1.016
local terms energy: -169.907112
where:
bonds (distance) C4'-P energy: -35.423
bonds (distance) P-C4' energy: -34.411
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -26.584
tors. eta vs tors. theta energy: -39.805
Dist. restrs. and SS energy: 12.059 (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: 10
=====================================
Write number: 151
Temperature: 1.050000
Total energy: -437.052059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.052059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.987225 (E_RNA)
where:
Base-Base interactions energy: -306.787
where: short stacking energy: -112.300
Base-Backbone interact. energy: -0.431
local terms energy: -149.769458
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -36.391
flat angles C4'-P-C4' energy: -27.417
flat angles P-C4'-P energy: -26.141
tors. eta vs tors. theta energy: -30.726
Dist. restrs. and SS energy: 19.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -341.261113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.261113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.741643 (E_RNA)
where:
Base-Base interactions energy: -211.813
where: short stacking energy: -101.038
Base-Backbone interact. energy: -1.228
local terms energy: -140.700782
where:
bonds (distance) C4'-P energy: -28.338
bonds (distance) P-C4' energy: -30.509
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -22.073
tors. eta vs tors. theta energy: -29.492
Dist. restrs. and SS energy: 12.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -387.300078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.300078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.340721 (E_RNA)
where:
Base-Base interactions energy: -256.179
where: short stacking energy: -108.603
Base-Backbone interact. energy: -0.391
local terms energy: -141.771583
where:
bonds (distance) C4'-P energy: -29.429
bonds (distance) P-C4' energy: -31.160
flat angles C4'-P-C4' energy: -28.132
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -34.426
Dist. restrs. and SS energy: 11.041 (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: 151
Temperature: 1.200000
Total energy: -302.337800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.337800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.931909 (E_RNA)
where:
Base-Base interactions energy: -184.293
where: short stacking energy: -100.530
Base-Backbone interact. energy: -1.807
local terms energy: -128.831036
where:
bonds (distance) C4'-P energy: -31.023
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -31.757
flat angles P-C4'-P energy: -12.497
tors. eta vs tors. theta energy: -23.235
Dist. restrs. and SS energy: 12.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -194.879387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.879387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.477534 (E_RNA)
where:
Base-Base interactions energy: -97.766
where: short stacking energy: -62.815
Base-Backbone interact. energy: -0.385
local terms energy: -113.326762
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -34.143
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -5.877
Dist. restrs. and SS energy: 16.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 151
Temperature: 1.300000
Total energy: -207.439091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.439091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.409426 (E_RNA)
where:
Base-Base interactions energy: -113.934
where: short stacking energy: -60.938
Base-Backbone interact. energy: -1.331
local terms energy: -103.144845
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -20.256
flat angles P-C4'-P energy: -16.083
tors. eta vs tors. theta energy: -11.573
Dist. restrs. and SS energy: 10.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -162.090033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.090033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.630747 (E_RNA)
where:
Base-Base interactions energy: -68.688
where: short stacking energy: -42.299
Base-Backbone interact. energy: 0.465
local terms energy: -112.407686
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -34.746
flat angles C4'-P-C4' energy: -24.250
flat angles P-C4'-P energy: -19.118
tors. eta vs tors. theta energy: -4.007
Dist. restrs. and SS energy: 18.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -546.605876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.605876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.598918 (E_RNA)
where:
Base-Base interactions energy: -385.145
where: short stacking energy: -148.552
Base-Backbone interact. energy: -0.434
local terms energy: -173.019637
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -37.780
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -26.291
tors. eta vs tors. theta energy: -44.526
Dist. restrs. and SS energy: 11.993 (S_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: 152
Temperature: 0.950000
Total energy: -503.246607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.246607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.903185 (E_RNA)
where:
Base-Base interactions energy: -358.600
where: short stacking energy: -137.401
Base-Backbone interact. energy: -0.402
local terms energy: -153.901575
where:
bonds (distance) C4'-P energy: -32.461
bonds (distance) P-C4' energy: -32.347
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -36.176
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: 3, replica: 9
=====================================
Write number: 152
Temperature: 1.000000
Total energy: -463.452423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.452423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.320733 (E_RNA)
where:
Base-Base interactions energy: -310.247
where: short stacking energy: -136.265
Base-Backbone interact. energy: -0.496
local terms energy: -168.576821
where:
bonds (distance) C4'-P energy: -31.549
bonds (distance) P-C4' energy: -37.925
flat angles C4'-P-C4' energy: -42.099
flat angles P-C4'-P energy: -16.236
tors. eta vs tors. theta energy: -40.767
Dist. restrs. and SS energy: 15.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -432.078168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.078168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.477992 (E_RNA)
where:
Base-Base interactions energy: -305.483
where: short stacking energy: -124.458
Base-Backbone interact. energy: -0.886
local terms energy: -141.108847
where:
bonds (distance) C4'-P energy: -34.032
bonds (distance) P-C4' energy: -29.680
flat angles C4'-P-C4' energy: -22.524
flat angles P-C4'-P energy: -20.201
tors. eta vs tors. theta energy: -34.672
Dist. restrs. and SS energy: 15.400 (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: 152
Temperature: 1.100000
Total energy: -402.502067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.502067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.075738 (E_RNA)
where:
Base-Base interactions energy: -265.812
where: short stacking energy: -122.752
Base-Backbone interact. energy: 1.538
local terms energy: -151.801665
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -28.719
flat angles C4'-P-C4' energy: -33.180
flat angles P-C4'-P energy: -22.777
tors. eta vs tors. theta energy: -38.587
Dist. restrs. and SS energy: 13.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -333.963218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.963218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.947037 (E_RNA)
where:
Base-Base interactions energy: -213.218
where: short stacking energy: -85.452
Base-Backbone interact. energy: 0.525
local terms energy: -133.253865
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -31.434
flat angles C4'-P-C4' energy: -22.385
flat angles P-C4'-P energy: -23.284
tors. eta vs tors. theta energy: -26.080
Dist. restrs. and SS energy: 11.984 (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: 152
Temperature: 1.200000
Total energy: -295.685602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.685602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.351701 (E_RNA)
where:
Base-Base interactions energy: -178.296
where: short stacking energy: -75.283
Base-Backbone interact. energy: -0.645
local terms energy: -129.410581
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -31.971
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -18.662
tors. eta vs tors. theta energy: -19.080
Dist. restrs. and SS energy: 12.666 (S_DIST_RNA)
chem. 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: 1.250000
Total energy: -184.470888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.470888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.326386 (E_RNA)
where:
Base-Base interactions energy: -96.387
where: short stacking energy: -54.634
Base-Backbone interact. energy: -1.759
local terms energy: -100.180398
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -19.289
tors. eta vs tors. theta energy: 2.760
Dist. restrs. and SS energy: 13.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 152
Temperature: 1.300000
Total energy: -163.480417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.480417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.980828 (E_RNA)
where:
Base-Base interactions energy: -68.347
where: short stacking energy: -39.807
Base-Backbone interact. energy: 0.232
local terms energy: -105.865962
where:
bonds (distance) C4'-P energy: -31.598
bonds (distance) P-C4' energy: -35.100
flat angles C4'-P-C4' energy: -22.358
flat angles P-C4'-P energy: -14.129
tors. eta vs tors. theta energy: -2.681
Dist. restrs. and SS energy: 10.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 152
Temperature: 1.350000
Total energy: -174.351401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.351401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.575547 (E_RNA)
where:
Base-Base interactions energy: -94.853
where: short stacking energy: -54.426
Base-Backbone interact. energy: -0.094
local terms energy: -105.628445
where:
bonds (distance) C4'-P energy: -19.092
bonds (distance) P-C4' energy: -36.768
flat angles C4'-P-C4' energy: -24.007
flat angles P-C4'-P energy: -23.393
tors. eta vs tors. theta energy: -2.369
Dist. restrs. and SS energy: 26.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -531.443844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.443844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.690006 (E_RNA)
where:
Base-Base interactions energy: -369.844
where: short stacking energy: -157.083
Base-Backbone interact. energy: -1.344
local terms energy: -172.502061
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -36.060
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -51.999
Dist. restrs. and SS energy: 12.246 (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: 2
=====================================
Write number: 153
Temperature: 0.950000
Total energy: -506.192204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.192204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.985882 (E_RNA)
where:
Base-Base interactions energy: -365.757
where: short stacking energy: -148.004
Base-Backbone interact. energy: -0.603
local terms energy: -150.626049
where:
bonds (distance) C4'-P energy: -22.162
bonds (distance) P-C4' energy: -34.455
flat angles C4'-P-C4' energy: -36.609
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -41.931
Dist. restrs. and SS energy: 10.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -473.385258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.385258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.588698 (E_RNA)
where:
Base-Base interactions energy: -329.933
where: short stacking energy: -139.464
Base-Backbone interact. energy: 1.028
local terms energy: -159.683749
where:
bonds (distance) C4'-P energy: -32.280
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -23.086
tors. eta vs tors. theta energy: -44.085
Dist. restrs. and SS energy: 15.203 (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: 10
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -446.483172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.483172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.897065 (E_RNA)
where:
Base-Base interactions energy: -322.647
where: short stacking energy: -120.944
Base-Backbone interact. energy: -0.938
local terms energy: -141.312884
where:
bonds (distance) C4'-P energy: -26.014
bonds (distance) P-C4' energy: -30.448
flat angles C4'-P-C4' energy: -27.989
flat angles P-C4'-P energy: -21.427
tors. eta vs tors. theta energy: -35.435
Dist. restrs. and SS energy: 18.414 (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: 7
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -431.654655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.654655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.531932 (E_RNA)
where:
Base-Base interactions energy: -296.502
where: short stacking energy: -140.849
Base-Backbone interact. energy: -0.184
local terms energy: -150.846507
where:
bonds (distance) C4'-P energy: -28.836
bonds (distance) P-C4' energy: -27.159
flat angles C4'-P-C4' energy: -32.174
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -46.367
Dist. restrs. and SS energy: 15.877 (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: 1
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -282.381656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.381656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.448787 (E_RNA)
where:
Base-Base interactions energy: -160.646
where: short stacking energy: -88.877
Base-Backbone interact. energy: -0.814
local terms energy: -133.989395
where:
bonds (distance) C4'-P energy: -34.661
bonds (distance) P-C4' energy: -36.035
flat angles C4'-P-C4' energy: -21.380
flat angles P-C4'-P energy: -20.472
tors. eta vs tors. theta energy: -21.441
Dist. restrs. and SS energy: 13.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -288.546595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.546595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.417943 (E_RNA)
where:
Base-Base interactions energy: -183.128
where: short stacking energy: -71.417
Base-Backbone interact. energy: -2.025
local terms energy: -114.264791
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -28.892
flat angles C4'-P-C4' energy: -24.936
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -10.400
Dist. restrs. and SS energy: 10.871 (S_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: 153
Temperature: 1.250000
Total energy: -202.820994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.820994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.053904 (E_RNA)
where:
Base-Base interactions energy: -114.678
where: short stacking energy: -50.683
Base-Backbone interact. energy: -0.473
local terms energy: -103.902843
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -29.547
flat angles C4'-P-C4' energy: -23.960
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -1.952
Dist. restrs. and SS energy: 16.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 153
Temperature: 1.300000
Total energy: -165.891383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.891383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.606095 (E_RNA)
where:
Base-Base interactions energy: -77.721
where: short stacking energy: -55.995
Base-Backbone interact. energy: -2.667
local terms energy: -97.217511
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -33.201
flat angles C4'-P-C4' energy: -27.561
flat angles P-C4'-P energy: -10.180
tors. eta vs tors. theta energy: -4.343
Dist. restrs. and SS energy: 11.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 153
Temperature: 1.350000
Total energy: -136.535104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.535104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.099370 (E_RNA)
where:
Base-Base interactions energy: -55.661
where: short stacking energy: -50.253
Base-Backbone interact. energy: -3.518
local terms energy: -92.920100
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -25.595
flat angles C4'-P-C4' energy: -29.811
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -0.007
Dist. restrs. and SS energy: 15.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -532.211057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.211057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.770591 (E_RNA)
where:
Base-Base interactions energy: -367.922
where: short stacking energy: -131.481
Base-Backbone interact. energy: -0.913
local terms energy: -170.935301
where:
bonds (distance) C4'-P energy: -36.014
bonds (distance) P-C4' energy: -35.556
flat angles C4'-P-C4' energy: -37.085
flat angles P-C4'-P energy: -19.655
tors. eta vs tors. theta energy: -42.625
Dist. restrs. and SS energy: 7.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -526.565852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.565852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.558907 (E_RNA)
where:
Base-Base interactions energy: -373.198
where: short stacking energy: -152.005
Base-Backbone interact. energy: 0.495
local terms energy: -165.855510
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -41.900
flat angles C4'-P-C4' energy: -23.946
flat angles P-C4'-P energy: -20.459
tors. eta vs tors. theta energy: -51.023
Dist. restrs. and SS energy: 11.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -464.637637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.637637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.475149 (E_RNA)
where:
Base-Base interactions energy: -306.753
where: short stacking energy: -138.993
Base-Backbone interact. energy: -1.068
local terms energy: -167.653567
where:
bonds (distance) C4'-P energy: -33.026
bonds (distance) P-C4' energy: -33.636
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -20.454
tors. eta vs tors. theta energy: -48.518
Dist. restrs. and SS energy: 10.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -437.616478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.616478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.475632 (E_RNA)
where:
Base-Base interactions energy: -292.787
where: short stacking energy: -116.424
Base-Backbone interact. energy: -0.344
local terms energy: -162.344589
where:
bonds (distance) C4'-P energy: -33.730
bonds (distance) P-C4' energy: -32.934
flat angles C4'-P-C4' energy: -35.653
flat angles P-C4'-P energy: -27.414
tors. eta vs tors. theta energy: -32.613
Dist. restrs. and SS energy: 17.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 154
Temperature: 1.100000
Total energy: -404.736092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.736092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.150552 (E_RNA)
where:
Base-Base interactions energy: -263.058
where: short stacking energy: -127.694
Base-Backbone interact. energy: -0.541
local terms energy: -153.551438
where:
bonds (distance) C4'-P energy: -32.776
bonds (distance) P-C4' energy: -25.896
flat angles C4'-P-C4' energy: -31.848
flat angles P-C4'-P energy: -24.045
tors. eta vs tors. theta energy: -38.987
Dist. restrs. and SS energy: 12.414 (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: 1
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -301.066741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.066741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.790271 (E_RNA)
where:
Base-Base interactions energy: -185.563
where: short stacking energy: -91.931
Base-Backbone interact. energy: -1.568
local terms energy: -128.659437
where:
bonds (distance) C4'-P energy: -26.804
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -20.863
Dist. restrs. and SS energy: 14.724 (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: 4
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -274.974847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.974847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.140805 (E_RNA)
where:
Base-Base interactions energy: -183.660
where: short stacking energy: -72.802
Base-Backbone interact. energy: -0.479
local terms energy: -97.001440
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -16.879
flat angles P-C4'-P energy: -16.496
tors. eta vs tors. theta energy: -7.043
Dist. restrs. and SS energy: 6.166 (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: 6
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -222.552948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.552948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.209786 (E_RNA)
where:
Base-Base interactions energy: -121.571
where: short stacking energy: -62.541
Base-Backbone interact. energy: -0.505
local terms energy: -116.904486
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -27.039
flat angles P-C4'-P energy: -16.188
tors. eta vs tors. theta energy: -15.372
Dist. restrs. and SS energy: 15.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -192.125168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.125168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.859214 (E_RNA)
where:
Base-Base interactions energy: -120.967
where: short stacking energy: -51.607
Base-Backbone interact. energy: -2.265
local terms energy: -80.626963
where:
bonds (distance) C4'-P energy: -24.716
bonds (distance) P-C4' energy: -26.094
flat angles C4'-P-C4' energy: -8.387
flat angles P-C4'-P energy: -15.440
tors. eta vs tors. theta energy: -5.990
Dist. restrs. and SS energy: 11.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -138.119594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.119594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.477379 (E_RNA)
where:
Base-Base interactions energy: -56.860
where: short stacking energy: -44.359
Base-Backbone interact. energy: -1.703
local terms energy: -99.914234
where:
bonds (distance) C4'-P energy: -31.696
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -22.335
flat angles P-C4'-P energy: -18.704
tors. eta vs tors. theta energy: 3.024
Dist. restrs. and SS energy: 20.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -526.371935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.371935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.441524 (E_RNA)
where:
Base-Base interactions energy: -365.735
where: short stacking energy: -142.820
Base-Backbone interact. energy: 0.388
local terms energy: -168.093777
where:
bonds (distance) C4'-P energy: -31.150
bonds (distance) P-C4' energy: -37.297
flat angles C4'-P-C4' energy: -35.144
flat angles P-C4'-P energy: -23.889
tors. eta vs tors. theta energy: -40.613
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: 2, replica: 3
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -523.904254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.904254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.109547 (E_RNA)
where:
Base-Base interactions energy: -365.005
where: short stacking energy: -156.137
Base-Backbone interact. energy: -0.530
local terms energy: -169.573901
where:
bonds (distance) C4'-P energy: -30.202
bonds (distance) P-C4' energy: -36.163
flat angles C4'-P-C4' energy: -30.211
flat angles P-C4'-P energy: -23.591
tors. eta vs tors. theta energy: -49.406
Dist. restrs. and SS energy: 11.205 (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: 9
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -474.036965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.036965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.342988 (E_RNA)
where:
Base-Base interactions energy: -307.508
where: short stacking energy: -142.239
Base-Backbone interact. energy: -0.169
local terms energy: -175.665647
where:
bonds (distance) C4'-P energy: -35.036
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -39.058
flat angles P-C4'-P energy: -25.294
tors. eta vs tors. theta energy: -44.998
Dist. restrs. and SS energy: 9.306 (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: 7
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -434.781388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.781388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.827197 (E_RNA)
where:
Base-Base interactions energy: -289.880
where: short stacking energy: -134.184
Base-Backbone interact. energy: -2.311
local terms energy: -156.635844
where:
bonds (distance) C4'-P energy: -29.661
bonds (distance) P-C4' energy: -36.748
flat angles C4'-P-C4' energy: -30.311
flat angles P-C4'-P energy: -20.481
tors. eta vs tors. theta energy: -39.435
Dist. restrs. and SS energy: 14.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -410.728787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.728787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.423625 (E_RNA)
where:
Base-Base interactions energy: -289.722
where: short stacking energy: -113.487
Base-Backbone interact. energy: -0.901
local terms energy: -141.800010
where:
bonds (distance) C4'-P energy: -25.568
bonds (distance) P-C4' energy: -29.381
flat angles C4'-P-C4' energy: -34.202
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -29.711
Dist. restrs. and SS energy: 21.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -291.608160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.608160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.379861 (E_RNA)
where:
Base-Base interactions energy: -176.430
where: short stacking energy: -77.208
Base-Backbone interact. energy: 0.275
local terms energy: -122.224821
where:
bonds (distance) C4'-P energy: -32.917
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -19.393
tors. eta vs tors. theta energy: -12.488
Dist. restrs. and SS energy: 6.772 (S_DIST_RNA)
chem. 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: 1.200000
Total energy: -277.679146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.679146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.754728 (E_RNA)
where:
Base-Base interactions energy: -170.039
where: short stacking energy: -81.890
Base-Backbone interact. energy: -0.227
local terms energy: -118.489124
where:
bonds (distance) C4'-P energy: -26.712
bonds (distance) P-C4' energy: -33.313
flat angles C4'-P-C4' energy: -20.728
flat angles P-C4'-P energy: -21.076
tors. eta vs tors. theta energy: -16.660
Dist. restrs. and SS energy: 11.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -235.176019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.176019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.466798 (E_RNA)
where:
Base-Base interactions energy: -142.027
where: short stacking energy: -78.135
Base-Backbone interact. energy: 0.140
local terms energy: -102.579859
where:
bonds (distance) C4'-P energy: -25.236
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -9.379
tors. eta vs tors. theta energy: -9.653
Dist. restrs. and SS energy: 9.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -167.258998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.258998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.131973 (E_RNA)
where:
Base-Base interactions energy: -76.437
where: short stacking energy: -46.368
Base-Backbone interact. energy: 1.086
local terms energy: -105.780104
where:
bonds (distance) C4'-P energy: -32.858
bonds (distance) P-C4' energy: -30.889
flat angles C4'-P-C4' energy: -21.278
flat angles P-C4'-P energy: -16.858
tors. eta vs tors. theta energy: -3.897
Dist. restrs. and SS energy: 13.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -144.859531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.859531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.687075 (E_RNA)
where:
Base-Base interactions energy: -77.341
where: short stacking energy: -33.169
Base-Backbone interact. energy: 2.050
local terms energy: -80.396447
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -21.189
flat angles C4'-P-C4' energy: -20.556
flat angles P-C4'-P energy: -6.176
tors. eta vs tors. theta energy: -6.739
Dist. restrs. and SS energy: 10.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -531.485498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.485498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.684037 (E_RNA)
where:
Base-Base interactions energy: -369.518
where: short stacking energy: -147.783
Base-Backbone interact. energy: -0.517
local terms energy: -171.649227
where:
bonds (distance) C4'-P energy: -32.439
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -32.983
flat angles P-C4'-P energy: -24.052
tors. eta vs tors. theta energy: -51.761
Dist. restrs. and SS energy: 10.199 (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: 2
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -510.294991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.294991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.269751 (E_RNA)
where:
Base-Base interactions energy: -364.293
where: short stacking energy: -142.082
Base-Backbone interact. energy: -0.191
local terms energy: -151.785870
where:
bonds (distance) C4'-P energy: -32.390
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -28.885
flat angles P-C4'-P energy: -21.098
tors. eta vs tors. theta energy: -36.877
Dist. restrs. and SS energy: 5.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -457.682048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.682048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.281083 (E_RNA)
where:
Base-Base interactions energy: -305.964
where: short stacking energy: -148.312
Base-Backbone interact. energy: -0.264
local terms energy: -162.053083
where:
bonds (distance) C4'-P energy: -28.035
bonds (distance) P-C4' energy: -34.383
flat angles C4'-P-C4' energy: -35.618
flat angles P-C4'-P energy: -18.696
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 10.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -454.054035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.054035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.820659 (E_RNA)
where:
Base-Base interactions energy: -305.576
where: short stacking energy: -134.109
Base-Backbone interact. energy: -0.140
local terms energy: -161.105370
where:
bonds (distance) C4'-P energy: -33.312
bonds (distance) P-C4' energy: -35.258
flat angles C4'-P-C4' energy: -28.101
flat angles P-C4'-P energy: -17.285
tors. eta vs tors. theta energy: -47.151
Dist. restrs. and SS energy: 12.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -397.293275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.293275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.937240 (E_RNA)
where:
Base-Base interactions energy: -264.803
where: short stacking energy: -105.287
Base-Backbone interact. energy: -0.583
local terms energy: -149.551526
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -37.800
flat angles C4'-P-C4' energy: -33.718
flat angles P-C4'-P energy: -23.066
tors. eta vs tors. theta energy: -27.847
Dist. restrs. and SS energy: 17.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -272.617250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.617250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.824543 (E_RNA)
where:
Base-Base interactions energy: -171.882
where: short stacking energy: -77.255
Base-Backbone interact. energy: 1.246
local terms energy: -115.188247
where:
bonds (distance) C4'-P energy: -29.864
bonds (distance) P-C4' energy: -27.141
flat angles C4'-P-C4' energy: -26.963
flat angles P-C4'-P energy: -17.363
tors. eta vs tors. theta energy: -13.857
Dist. restrs. and SS energy: 13.207 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -275.150789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.150789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.728724 (E_RNA)
where:
Base-Base interactions energy: -171.348
where: short stacking energy: -78.767
Base-Backbone interact. energy: -0.657
local terms energy: -116.723459
where:
bonds (distance) C4'-P energy: -30.784
bonds (distance) P-C4' energy: -28.018
flat angles C4'-P-C4' energy: -23.600
flat angles P-C4'-P energy: -18.618
tors. eta vs tors. theta energy: -15.704
Dist. restrs. and SS energy: 13.578 (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: 5
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -215.435568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.435568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.795441 (E_RNA)
where:
Base-Base interactions energy: -124.706
where: short stacking energy: -55.704
Base-Backbone interact. energy: -0.847
local terms energy: -105.243103
where:
bonds (distance) C4'-P energy: -19.410
bonds (distance) P-C4' energy: -36.712
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -12.002
tors. eta vs tors. theta energy: -7.116
Dist. restrs. and SS energy: 15.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -172.054244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.054244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.030828 (E_RNA)
where:
Base-Base interactions energy: -74.016
where: short stacking energy: -50.852
Base-Backbone interact. energy: 1.511
local terms energy: -110.525586
where:
bonds (distance) C4'-P energy: -29.718
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -18.139
tors. eta vs tors. theta energy: -2.014
Dist. restrs. and SS energy: 10.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 156
Temperature: 1.350000
Total energy: -144.205180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.205180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.076255 (E_RNA)
where:
Base-Base interactions energy: -57.815
where: short stacking energy: -34.391
Base-Backbone interact. energy: -1.358
local terms energy: -97.903069
where:
bonds (distance) C4'-P energy: -21.576
bonds (distance) P-C4' energy: -37.791
flat angles C4'-P-C4' energy: -27.351
flat angles P-C4'-P energy: -13.325
tors. eta vs tors. theta energy: 2.141
Dist. restrs. and SS energy: 12.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -540.902509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.902509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.187198 (E_RNA)
where:
Base-Base interactions energy: -356.607
where: short stacking energy: -150.871
Base-Backbone interact. energy: -1.405
local terms energy: -191.404454
where:
bonds (distance) C4'-P energy: -37.586
bonds (distance) P-C4' energy: -37.870
flat angles C4'-P-C4' energy: -36.590
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -54.101
Dist. restrs. and SS energy: 8.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -526.208952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.208952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.748336 (E_RNA)
where:
Base-Base interactions energy: -376.588
where: short stacking energy: -145.671
Base-Backbone interact. energy: 0.353
local terms energy: -156.512689
where:
bonds (distance) C4'-P energy: -24.076
bonds (distance) P-C4' energy: -36.694
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -24.109
tors. eta vs tors. theta energy: -38.518
Dist. restrs. and SS energy: 6.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -460.813845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.813845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.684553 (E_RNA)
where:
Base-Base interactions energy: -315.448
where: short stacking energy: -136.135
Base-Backbone interact. energy: -0.205
local terms energy: -156.031551
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -30.540
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -20.028
tors. eta vs tors. theta energy: -40.854
Dist. restrs. and SS energy: 10.871 (S_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: 157
Temperature: 1.050000
Total energy: -420.517896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.517896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.742250 (E_RNA)
where:
Base-Base interactions energy: -283.365
where: short stacking energy: -134.520
Base-Backbone interact. energy: -0.912
local terms energy: -151.465382
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -25.466
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -41.435
Dist. restrs. and SS energy: 15.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -399.094566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.094566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.635755 (E_RNA)
where:
Base-Base interactions energy: -278.181
where: short stacking energy: -106.696
Base-Backbone interact. energy: -0.761
local terms energy: -135.718283
where:
bonds (distance) C4'-P energy: -27.495
bonds (distance) P-C4' energy: -33.274
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -14.543
tors. eta vs tors. theta energy: -29.918
Dist. restrs. and SS energy: 15.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -331.502548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.502548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.747525 (E_RNA)
where:
Base-Base interactions energy: -197.455
where: short stacking energy: -77.640
Base-Backbone interact. energy: -0.122
local terms energy: -144.170940
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -32.971
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -27.832
tors. eta vs tors. theta energy: -24.599
Dist. restrs. and SS energy: 10.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -270.402698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.402698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.393257 (E_RNA)
where:
Base-Base interactions energy: -162.415
where: short stacking energy: -58.022
Base-Backbone interact. energy: -1.764
local terms energy: -117.214473
where:
bonds (distance) C4'-P energy: -33.994
bonds (distance) P-C4' energy: -28.708
flat angles C4'-P-C4' energy: -30.734
flat angles P-C4'-P energy: -18.659
tors. eta vs tors. theta energy: -5.119
Dist. restrs. and SS energy: 10.991 (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: 5
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -196.542431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.542431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.172810 (E_RNA)
where:
Base-Base interactions energy: -104.224
where: short stacking energy: -48.094
Base-Backbone interact. energy: -0.274
local terms energy: -110.673963
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -36.709
flat angles C4'-P-C4' energy: -29.770
flat angles P-C4'-P energy: -13.495
tors. eta vs tors. theta energy: -4.456
Dist. restrs. and SS energy: 18.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -141.650870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.650870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.571131 (E_RNA)
where:
Base-Base interactions energy: -58.317
where: short stacking energy: -35.368
Base-Backbone interact. energy: -1.534
local terms energy: -90.720137
where:
bonds (distance) C4'-P energy: -22.538
bonds (distance) P-C4' energy: -36.635
flat angles C4'-P-C4' energy: -25.807
flat angles P-C4'-P energy: -6.983
tors. eta vs tors. theta energy: 1.242
Dist. restrs. and SS energy: 8.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -138.442758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.442758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.084350 (E_RNA)
where:
Base-Base interactions energy: -64.944
where: short stacking energy: -37.778
Base-Backbone interact. energy: 1.294
local terms energy: -94.434569
where:
bonds (distance) C4'-P energy: -31.322
bonds (distance) P-C4' energy: -29.138
flat angles C4'-P-C4' energy: -30.141
flat angles P-C4'-P energy: -8.840
tors. eta vs tors. theta energy: 5.007
Dist. restrs. and SS energy: 19.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -536.946165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.946165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.281439 (E_RNA)
where:
Base-Base interactions energy: -377.229
where: short stacking energy: -152.986
Base-Backbone interact. energy: 0.567
local terms energy: -170.619025
where:
bonds (distance) C4'-P energy: -31.127
bonds (distance) P-C4' energy: -37.901
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -21.317
tors. eta vs tors. theta energy: -45.382
Dist. restrs. and SS energy: 10.335 (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: 2
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -512.868469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.868469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.515723 (E_RNA)
where:
Base-Base interactions energy: -352.761
where: short stacking energy: -131.067
Base-Backbone interact. energy: -2.583
local terms energy: -164.171274
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -35.593
flat angles C4'-P-C4' energy: -36.316
flat angles P-C4'-P energy: -23.333
tors. eta vs tors. theta energy: -38.887
Dist. restrs. and SS energy: 6.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 158
Temperature: 1.000000
Total energy: -476.500468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.500468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.357734 (E_RNA)
where:
Base-Base interactions energy: -318.845
where: short stacking energy: -137.787
Base-Backbone interact. energy: -2.060
local terms energy: -165.859819
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -35.616
flat angles C4'-P-C4' energy: -34.699
flat angles P-C4'-P energy: -19.769
tors. eta vs tors. theta energy: -47.775
Dist. restrs. and SS energy: 9.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -420.135384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.135384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.692219 (E_RNA)
where:
Base-Base interactions energy: -281.466
where: short stacking energy: -123.329
Base-Backbone interact. energy: -0.286
local terms energy: -154.939702
where:
bonds (distance) C4'-P energy: -32.576
bonds (distance) P-C4' energy: -27.327
flat angles C4'-P-C4' energy: -26.975
flat angles P-C4'-P energy: -24.725
tors. eta vs tors. theta energy: -43.337
Dist. restrs. and SS energy: 16.557 (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: 10
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -413.236029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.236029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.040545 (E_RNA)
where:
Base-Base interactions energy: -284.773
where: short stacking energy: -113.365
Base-Backbone interact. energy: -0.373
local terms energy: -142.895215
where:
bonds (distance) C4'-P energy: -34.412
bonds (distance) P-C4' energy: -24.991
flat angles C4'-P-C4' energy: -26.060
flat angles P-C4'-P energy: -22.323
tors. eta vs tors. theta energy: -35.110
Dist. restrs. and SS energy: 14.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -378.898120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.898120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.112508 (E_RNA)
where:
Base-Base interactions energy: -241.022
where: short stacking energy: -117.360
Base-Backbone interact. energy: -0.742
local terms energy: -143.349042
where:
bonds (distance) C4'-P energy: -20.620
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -37.009
flat angles P-C4'-P energy: -21.487
tors. eta vs tors. theta energy: -29.914
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: 7, replica: 5
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -174.065825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.065825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.723670 (E_RNA)
where:
Base-Base interactions energy: -86.201
where: short stacking energy: -54.509
Base-Backbone interact. energy: -0.057
local terms energy: -101.465789
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -25.203
flat angles C4'-P-C4' energy: -30.231
flat angles P-C4'-P energy: -15.310
tors. eta vs tors. theta energy: -2.078
Dist. restrs. and SS energy: 13.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -243.586415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.586415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.511362 (E_RNA)
where:
Base-Base interactions energy: -143.607
where: short stacking energy: -67.464
Base-Backbone interact. energy: 0.345
local terms energy: -111.250108
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -37.931
flat angles C4'-P-C4' energy: -29.111
flat angles P-C4'-P energy: -13.773
tors. eta vs tors. theta energy: -3.528
Dist. restrs. and SS energy: 10.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -160.883117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.883117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.102314 (E_RNA)
where:
Base-Base interactions energy: -78.047
where: short stacking energy: -43.951
Base-Backbone interact. energy: -0.620
local terms energy: -100.435091
where:
bonds (distance) C4'-P energy: -32.016
bonds (distance) P-C4' energy: -29.220
flat angles C4'-P-C4' energy: -30.294
flat angles P-C4'-P energy: -4.083
tors. eta vs tors. theta energy: -4.823
Dist. restrs. and SS energy: 18.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -140.003486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.003486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.857396 (E_RNA)
where:
Base-Base interactions energy: -71.107
where: short stacking energy: -37.822
Base-Backbone interact. energy: -0.675
local terms energy: -86.075737
where:
bonds (distance) C4'-P energy: -25.813
bonds (distance) P-C4' energy: -33.786
flat angles C4'-P-C4' energy: -23.837
flat angles P-C4'-P energy: -7.231
tors. eta vs tors. theta energy: 4.592
Dist. restrs. and SS energy: 17.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -539.616639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.616639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.017271 (E_RNA)
where:
Base-Base interactions energy: -382.769
where: short stacking energy: -163.621
Base-Backbone interact. energy: -0.081
local terms energy: -167.167907
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -27.422
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -20.936
tors. eta vs tors. theta energy: -52.964
Dist. restrs. and SS energy: 10.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 159
Temperature: 0.950000
Total energy: -515.606648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.606648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.043721 (E_RNA)
where:
Base-Base interactions energy: -366.846
where: short stacking energy: -138.481
Base-Backbone interact. energy: -1.743
local terms energy: -153.454569
where:
bonds (distance) C4'-P energy: -28.105
bonds (distance) P-C4' energy: -32.726
flat angles C4'-P-C4' energy: -32.046
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -39.894
Dist. restrs. and SS energy: 6.437 (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: 9
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -471.184198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.184198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.214118 (E_RNA)
where:
Base-Base interactions energy: -312.651
where: short stacking energy: -142.757
Base-Backbone interact. energy: -1.129
local terms energy: -165.434704
where:
bonds (distance) C4'-P energy: -34.355
bonds (distance) P-C4' energy: -29.855
flat angles C4'-P-C4' energy: -31.913
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -50.034
Dist. restrs. and SS energy: 8.030 (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: 7
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -419.178888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.178888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.748896 (E_RNA)
where:
Base-Base interactions energy: -282.196
where: short stacking energy: -148.928
Base-Backbone interact. energy: -0.207
local terms energy: -155.346335
where:
bonds (distance) C4'-P energy: -29.013
bonds (distance) P-C4' energy: -34.476
flat angles C4'-P-C4' energy: -34.681
flat angles P-C4'-P energy: -15.351
tors. eta vs tors. theta energy: -41.826
Dist. restrs. and SS energy: 18.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -418.093096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.093096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.460034 (E_RNA)
where:
Base-Base interactions energy: -269.103
where: short stacking energy: -115.708
Base-Backbone interact. energy: 0.112
local terms energy: -166.469615
where:
bonds (distance) C4'-P energy: -36.074
bonds (distance) P-C4' energy: -33.373
flat angles C4'-P-C4' energy: -36.785
flat angles P-C4'-P energy: -22.776
tors. eta vs tors. theta energy: -37.462
Dist. restrs. and SS energy: 17.367 (S_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: 159
Temperature: 1.150000
Total energy: -339.001467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.001467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.573392 (E_RNA)
where:
Base-Base interactions energy: -213.997
where: short stacking energy: -103.363
Base-Backbone interact. energy: -1.063
local terms energy: -139.513611
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -34.638
flat angles C4'-P-C4' energy: -32.329
flat angles P-C4'-P energy: -22.457
tors. eta vs tors. theta energy: -23.489
Dist. restrs. and SS energy: 15.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -177.269601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.269601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.434825 (E_RNA)
where:
Base-Base interactions energy: -84.552
where: short stacking energy: -59.168
Base-Backbone interact. energy: 0.811
local terms energy: -109.693951
where:
bonds (distance) C4'-P energy: -24.193
bonds (distance) P-C4' energy: -29.742
flat angles C4'-P-C4' energy: -29.784
flat angles P-C4'-P energy: -21.302
tors. eta vs tors. theta energy: -4.673
Dist. restrs. and SS energy: 16.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -222.749746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.749746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.158898 (E_RNA)
where:
Base-Base interactions energy: -130.780
where: short stacking energy: -66.640
Base-Backbone interact. energy: -0.927
local terms energy: -102.451855
where:
bonds (distance) C4'-P energy: -26.238
bonds (distance) P-C4' energy: -33.538
flat angles C4'-P-C4' energy: -32.688
flat angles P-C4'-P energy: -6.109
tors. eta vs tors. theta energy: -3.881
Dist. restrs. and SS energy: 11.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 159
Temperature: 1.300000
Total energy: -190.657975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.657975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.562604 (E_RNA)
where:
Base-Base interactions energy: -84.960
where: short stacking energy: -64.666
Base-Backbone interact. energy: 1.205
local terms energy: -113.808131
where:
bonds (distance) C4'-P energy: -23.833
bonds (distance) P-C4' energy: -39.031
flat angles C4'-P-C4' energy: -24.364
flat angles P-C4'-P energy: -14.888
tors. eta vs tors. theta energy: -11.693
Dist. restrs. and SS energy: 6.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -138.758869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.758869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.627748 (E_RNA)
where:
Base-Base interactions energy: -60.986
where: short stacking energy: -35.519
Base-Backbone interact. energy: 1.118
local terms energy: -97.759077
where:
bonds (distance) C4'-P energy: -33.070
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -26.905
flat angles P-C4'-P energy: -10.234
tors. eta vs tors. theta energy: 1.008
Dist. restrs. and SS energy: 18.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -522.953025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.953025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.108801 (E_RNA)
where:
Base-Base interactions energy: -370.114
where: short stacking energy: -133.846
Base-Backbone interact. energy: -0.353
local terms energy: -163.480159
where:
bonds (distance) C4'-P energy: -35.723
bonds (distance) P-C4' energy: -31.475
flat angles C4'-P-C4' energy: -35.611
flat angles P-C4'-P energy: -26.566
tors. eta vs tors. theta energy: -34.106
Dist. restrs. and SS energy: 10.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -510.513552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.513552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.379707 (E_RNA)
where:
Base-Base interactions energy: -362.425
where: short stacking energy: -150.455
Base-Backbone interact. energy: -0.402
local terms energy: -157.552375
where:
bonds (distance) C4'-P energy: -22.158
bonds (distance) P-C4' energy: -35.272
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: -45.059
Dist. restrs. and SS energy: 9.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -480.409486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.409486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.924291 (E_RNA)
where:
Base-Base interactions energy: -328.976
where: short stacking energy: -144.793
Base-Backbone interact. energy: -0.341
local terms energy: -161.607247
where:
bonds (distance) C4'-P energy: -32.914
bonds (distance) P-C4' energy: -31.069
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -18.600
tors. eta vs tors. theta energy: -44.607
Dist. restrs. and SS energy: 10.515 (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: 160
Temperature: 1.050000
Total energy: -423.039497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.039497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.675710 (E_RNA)
where:
Base-Base interactions energy: -271.385
where: short stacking energy: -124.609
Base-Backbone interact. energy: -0.164
local terms energy: -166.126530
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -35.767
flat angles C4'-P-C4' energy: -38.125
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -39.700
Dist. restrs. and SS energy: 14.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -403.082977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.082977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.664121 (E_RNA)
where:
Base-Base interactions energy: -275.214
where: short stacking energy: -119.731
Base-Backbone interact. energy: -0.331
local terms energy: -147.119691
where:
bonds (distance) C4'-P energy: -29.056
bonds (distance) P-C4' energy: -30.057
flat angles C4'-P-C4' energy: -26.763
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -36.223
Dist. restrs. and SS energy: 19.581 (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: 1
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -357.906234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.906234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.319970 (E_RNA)
where:
Base-Base interactions energy: -239.539
where: short stacking energy: -115.889
Base-Backbone interact. energy: -1.586
local terms energy: -129.194487
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -20.479
flat angles C4'-P-C4' energy: -31.960
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -33.906
Dist. restrs. and SS energy: 12.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -249.241481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.241481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.172361 (E_RNA)
where:
Base-Base interactions energy: -145.503
where: short stacking energy: -65.632
Base-Backbone interact. energy: -0.523
local terms energy: -115.145811
where:
bonds (distance) C4'-P energy: -33.674
bonds (distance) P-C4' energy: -32.565
flat angles C4'-P-C4' energy: -24.679
flat angles P-C4'-P energy: -11.187
tors. eta vs tors. theta energy: -13.041
Dist. restrs. and SS energy: 11.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -194.501642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.501642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.457946 (E_RNA)
where:
Base-Base interactions energy: -101.976
where: short stacking energy: -57.558
Base-Backbone interact. energy: -1.333
local terms energy: -105.148896
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -29.758
flat angles C4'-P-C4' energy: -29.225
flat angles P-C4'-P energy: -16.985
tors. eta vs tors. theta energy: -4.256
Dist. restrs. and SS energy: 13.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -149.895777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.895777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.014706 (E_RNA)
where:
Base-Base interactions energy: -73.027
where: short stacking energy: -30.482
Base-Backbone interact. energy: -0.846
local terms energy: -85.141000
where:
bonds (distance) C4'-P energy: -22.213
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -28.504
flat angles P-C4'-P energy: -9.270
tors. eta vs tors. theta energy: 4.189
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: 10, replica: 8
=====================================
Write number: 160
Temperature: 1.350000
Total energy: -132.858055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.858055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.459518 (E_RNA)
where:
Base-Base interactions energy: -55.315
where: short stacking energy: -35.943
Base-Backbone interact. energy: -0.383
local terms energy: -93.761002
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -27.191
flat angles P-C4'-P energy: -12.570
tors. eta vs tors. theta energy: 3.283
Dist. restrs. and SS energy: 16.601 (S_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: 161
Temperature: 0.900000
Total energy: -519.164877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.887724 (E_RNA)
where:
Base-Base interactions energy: -373.180
where: short stacking energy: -138.880
Base-Backbone interact. energy: 0.646
local terms energy: -155.633597
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -32.961
flat angles C4'-P-C4' energy: -34.629
flat angles P-C4'-P energy: -18.577
tors. eta vs tors. theta energy: -40.229
Dist. restrs. and SS energy: 8.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -532.145051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.145051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.516104 (E_RNA)
where:
Base-Base interactions energy: -358.492
where: short stacking energy: -160.033
Base-Backbone interact. energy: -0.689
local terms energy: -185.334551
where:
bonds (distance) C4'-P energy: -37.057
bonds (distance) P-C4' energy: -39.861
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -51.995
Dist. restrs. and SS energy: 12.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -474.477444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.477444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.382406 (E_RNA)
where:
Base-Base interactions energy: -309.481
where: short stacking energy: -141.856
Base-Backbone interact. energy: -1.178
local terms energy: -171.723300
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -34.884
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -25.050
tors. eta vs tors. theta energy: -45.481
Dist. restrs. and SS energy: 7.905 (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: 7
=====================================
Write number: 161
Temperature: 1.050000
Total energy: -417.178330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.178330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.055891 (E_RNA)
where:
Base-Base interactions energy: -282.414
where: short stacking energy: -126.207
Base-Backbone interact. energy: -0.498
local terms energy: -147.143166
where:
bonds (distance) C4'-P energy: -30.771
bonds (distance) P-C4' energy: -32.317
flat angles C4'-P-C4' energy: -28.779
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -36.463
Dist. restrs. and SS energy: 12.878 (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: 10
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -404.863284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.863284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.270873 (E_RNA)
where:
Base-Base interactions energy: -269.147
where: short stacking energy: -113.170
Base-Backbone interact. energy: -0.398
local terms energy: -149.725484
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -34.091
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -24.599
tors. eta vs tors. theta energy: -31.094
Dist. restrs. and SS energy: 14.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -364.856625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.856625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.182417 (E_RNA)
where:
Base-Base interactions energy: -229.475
where: short stacking energy: -98.852
Base-Backbone interact. energy: -1.898
local terms energy: -145.809607
where:
bonds (distance) C4'-P energy: -34.811
bonds (distance) P-C4' energy: -33.077
flat angles C4'-P-C4' energy: -33.366
flat angles P-C4'-P energy: -15.485
tors. eta vs tors. theta energy: -29.071
Dist. restrs. and SS energy: 12.326 (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: 4
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -268.170695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.170695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.194439 (E_RNA)
where:
Base-Base interactions energy: -170.682
where: short stacking energy: -78.054
Base-Backbone interact. energy: -0.801
local terms energy: -115.711594
where:
bonds (distance) C4'-P energy: -33.727
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -22.877
flat angles P-C4'-P energy: -10.928
tors. eta vs tors. theta energy: -17.822
Dist. restrs. and SS energy: 19.024 (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: 5
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -198.029777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.029777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.425655 (E_RNA)
where:
Base-Base interactions energy: -116.419
where: short stacking energy: -54.698
Base-Backbone interact. energy: -0.289
local terms energy: -94.717625
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -33.049
flat angles C4'-P-C4' energy: -23.096
flat angles P-C4'-P energy: -12.054
tors. eta vs tors. theta energy: 1.610
Dist. restrs. and SS energy: 13.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -166.091007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.091007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.278538 (E_RNA)
where:
Base-Base interactions energy: -98.601
where: short stacking energy: -44.217
Base-Backbone interact. energy: -1.005
local terms energy: -79.672492
where:
bonds (distance) C4'-P energy: -21.952
bonds (distance) P-C4' energy: -19.000
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -12.935
tors. eta vs tors. theta energy: 1.288
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: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -140.729561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.729561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.108784 (E_RNA)
where:
Base-Base interactions energy: -60.266
where: short stacking energy: -41.107
Base-Backbone interact. energy: -0.612
local terms energy: -97.231560
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -26.194
flat angles C4'-P-C4' energy: -25.291
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -1.472
Dist. restrs. and SS energy: 17.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -532.273304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.273304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.432504 (E_RNA)
where:
Base-Base interactions energy: -364.035
where: short stacking energy: -156.492
Base-Backbone interact. energy: -1.400
local terms energy: -175.997157
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -34.996
flat angles P-C4'-P energy: -27.580
tors. eta vs tors. theta energy: -52.100
Dist. restrs. and SS energy: 9.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -517.033602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.033602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.314134 (E_RNA)
where:
Base-Base interactions energy: -360.299
where: short stacking energy: -140.740
Base-Backbone interact. energy: -0.887
local terms energy: -163.128617
where:
bonds (distance) C4'-P energy: -32.512
bonds (distance) P-C4' energy: -41.039
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -19.550
tors. eta vs tors. theta energy: -38.029
Dist. restrs. and SS energy: 7.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -454.668384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.668384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.119420 (E_RNA)
where:
Base-Base interactions energy: -296.720
where: short stacking energy: -128.763
Base-Backbone interact. energy: -0.788
local terms energy: -167.611119
where:
bonds (distance) C4'-P energy: -36.607
bonds (distance) P-C4' energy: -34.401
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -24.620
tors. eta vs tors. theta energy: -39.092
Dist. restrs. and SS energy: 10.451 (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: 7
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -410.184793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.184793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.185646 (E_RNA)
where:
Base-Base interactions energy: -276.580
where: short stacking energy: -119.632
Base-Backbone interact. energy: -0.249
local terms energy: -146.356490
where:
bonds (distance) C4'-P energy: -34.943
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -22.341
tors. eta vs tors. theta energy: -31.211
Dist. restrs. and SS energy: 13.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -419.477845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.477845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.293443 (E_RNA)
where:
Base-Base interactions energy: -300.961
where: short stacking energy: -118.795
Base-Backbone interact. energy: -1.605
local terms energy: -134.727449
where:
bonds (distance) C4'-P energy: -32.440
bonds (distance) P-C4' energy: -29.240
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -10.224
tors. eta vs tors. theta energy: -30.607
Dist. restrs. and SS energy: 17.816 (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: 1
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -353.010614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.010614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.066620 (E_RNA)
where:
Base-Base interactions energy: -223.562
where: short stacking energy: -102.179
Base-Backbone interact. energy: -0.598
local terms energy: -138.906449
where:
bonds (distance) C4'-P energy: -27.548
bonds (distance) P-C4' energy: -32.199
flat angles C4'-P-C4' energy: -29.815
flat angles P-C4'-P energy: -23.155
tors. eta vs tors. theta energy: -26.189
Dist. restrs. and SS energy: 10.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -293.134653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.134653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.345413 (E_RNA)
where:
Base-Base interactions energy: -184.549
where: short stacking energy: -83.792
Base-Backbone interact. energy: -0.412
local terms energy: -116.384530
where:
bonds (distance) C4'-P energy: -24.118
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -23.018
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -17.076
Dist. restrs. and SS energy: 8.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -194.180723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.180723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.441199 (E_RNA)
where:
Base-Base interactions energy: -99.552
where: short stacking energy: -56.387
Base-Backbone interact. energy: 2.681
local terms energy: -114.570505
where:
bonds (distance) C4'-P energy: -32.578
bonds (distance) P-C4' energy: -27.497
flat angles C4'-P-C4' energy: -26.672
flat angles P-C4'-P energy: -19.005
tors. eta vs tors. theta energy: -8.819
Dist. restrs. and SS energy: 17.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -154.285200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.285200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.951716 (E_RNA)
where:
Base-Base interactions energy: -59.255
where: short stacking energy: -34.524
Base-Backbone interact. energy: -0.849
local terms energy: -107.847651
where:
bonds (distance) C4'-P energy: -26.624
bonds (distance) P-C4' energy: -32.266
flat angles C4'-P-C4' energy: -32.328
flat angles P-C4'-P energy: -21.780
tors. eta vs tors. theta energy: 5.150
Dist. restrs. and SS energy: 13.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 162
Temperature: 1.350000
Total energy: -164.913279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.913279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.928086 (E_RNA)
where:
Base-Base interactions energy: -89.475
where: short stacking energy: -45.711
Base-Backbone interact. energy: -0.545
local terms energy: -95.908067
where:
bonds (distance) C4'-P energy: -25.789
bonds (distance) P-C4' energy: -34.554
flat angles C4'-P-C4' energy: -19.327
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: 2.486
Dist. restrs. and SS energy: 21.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -549.425446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.425446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.244485 (E_RNA)
where:
Base-Base interactions energy: -388.970
where: short stacking energy: -166.059
Base-Backbone interact. energy: -0.096
local terms energy: -169.178471
where:
bonds (distance) C4'-P energy: -32.642
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -19.846
tors. eta vs tors. theta energy: -53.749
Dist. restrs. and SS energy: 8.819 (S_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: 163
Temperature: 0.950000
Total energy: -513.199247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.199247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.695392 (E_RNA)
where:
Base-Base interactions energy: -351.886
where: short stacking energy: -134.584
Base-Backbone interact. energy: -0.539
local terms energy: -167.270587
where:
bonds (distance) C4'-P energy: -34.021
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -27.018
tors. eta vs tors. theta energy: -39.381
Dist. restrs. and SS energy: 6.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -441.180428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.180428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.030058 (E_RNA)
where:
Base-Base interactions energy: -301.927
where: short stacking energy: -127.136
Base-Backbone interact. energy: -0.470
local terms energy: -152.633300
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -35.641
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -16.975
tors. eta vs tors. theta energy: -37.550
Dist. restrs. and SS energy: 13.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -432.521210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.521210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.462117 (E_RNA)
where:
Base-Base interactions energy: -301.952
where: short stacking energy: -115.903
Base-Backbone interact. energy: -1.350
local terms energy: -143.159747
where:
bonds (distance) C4'-P energy: -28.500
bonds (distance) P-C4' energy: -32.685
flat angles C4'-P-C4' energy: -32.225
flat angles P-C4'-P energy: -19.817
tors. eta vs tors. theta energy: -29.933
Dist. restrs. and SS energy: 13.941 (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: 7
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -384.588422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.588422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.450748 (E_RNA)
where:
Base-Base interactions energy: -243.797
where: short stacking energy: -112.671
Base-Backbone interact. energy: -0.452
local terms energy: -154.201304
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -37.987
flat angles C4'-P-C4' energy: -37.520
flat angles P-C4'-P energy: -21.118
tors. eta vs tors. theta energy: -34.810
Dist. restrs. and SS energy: 13.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -339.568704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.568704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.928749 (E_RNA)
where:
Base-Base interactions energy: -208.677
where: short stacking energy: -102.494
Base-Backbone interact. energy: 0.760
local terms energy: -142.011650
where:
bonds (distance) C4'-P energy: -29.535
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -31.991
flat angles P-C4'-P energy: -16.849
tors. eta vs tors. theta energy: -33.840
Dist. restrs. and SS energy: 10.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -310.492961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.492961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.134573 (E_RNA)
where:
Base-Base interactions energy: -194.276
where: short stacking energy: -102.526
Base-Backbone interact. energy: -0.292
local terms energy: -126.565792
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -34.262
flat angles C4'-P-C4' energy: -23.867
flat angles P-C4'-P energy: -14.435
tors. eta vs tors. theta energy: -25.380
Dist. restrs. and SS energy: 10.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -210.418828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.418828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.043250 (E_RNA)
where:
Base-Base interactions energy: -108.234
where: short stacking energy: -58.919
Base-Backbone interact. energy: 1.340
local terms energy: -121.149313
where:
bonds (distance) C4'-P energy: -32.116
bonds (distance) P-C4' energy: -30.934
flat angles C4'-P-C4' energy: -29.616
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -9.006
Dist. restrs. and SS energy: 17.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -146.931287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.931287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.469778 (E_RNA)
where:
Base-Base interactions energy: -60.168
where: short stacking energy: -56.801
Base-Backbone interact. energy: 0.485
local terms energy: -108.995790
where:
bonds (distance) C4'-P energy: -34.101
bonds (distance) P-C4' energy: -34.738
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -15.913
tors. eta vs tors. theta energy: 1.808
Dist. restrs. and SS energy: 21.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -143.162442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.162442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.458275 (E_RNA)
where:
Base-Base interactions energy: -66.544
where: short stacking energy: -29.893
Base-Backbone interact. energy: -0.316
local terms energy: -84.598341
where:
bonds (distance) C4'-P energy: -19.795
bonds (distance) P-C4' energy: -31.671
flat angles C4'-P-C4' energy: -19.762
flat angles P-C4'-P energy: -15.933
tors. eta vs tors. theta energy: 2.562
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: 3
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -547.743637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.743637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.285350 (E_RNA)
where:
Base-Base interactions energy: -379.507
where: short stacking energy: -173.853
Base-Backbone interact. energy: -1.528
local terms energy: -176.250413
where:
bonds (distance) C4'-P energy: -33.437
bonds (distance) P-C4' energy: -39.683
flat angles C4'-P-C4' energy: -32.793
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -48.930
Dist. restrs. and SS energy: 9.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -503.611691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.611691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.660542 (E_RNA)
where:
Base-Base interactions energy: -357.189
where: short stacking energy: -139.687
Base-Backbone interact. energy: 1.967
local terms energy: -156.438579
where:
bonds (distance) C4'-P energy: -34.566
bonds (distance) P-C4' energy: -28.103
flat angles C4'-P-C4' energy: -39.539
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -35.628
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: 3, replica: 10
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -441.813722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.813722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.775873 (E_RNA)
where:
Base-Base interactions energy: -302.386
where: short stacking energy: -119.210
Base-Backbone interact. energy: -0.706
local terms energy: -155.683775
where:
bonds (distance) C4'-P energy: -32.584
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -35.086
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -35.056
Dist. restrs. and SS energy: 16.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -433.250040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.250040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.350773 (E_RNA)
where:
Base-Base interactions energy: -282.002
where: short stacking energy: -124.080
Base-Backbone interact. energy: -0.427
local terms energy: -163.921227
where:
bonds (distance) C4'-P energy: -30.973
bonds (distance) P-C4' energy: -37.452
flat angles C4'-P-C4' energy: -34.312
flat angles P-C4'-P energy: -21.789
tors. eta vs tors. theta energy: -39.396
Dist. restrs. and SS energy: 13.101 (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: 7
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -368.025107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.025107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.884239 (E_RNA)
where:
Base-Base interactions energy: -239.147
where: short stacking energy: -104.328
Base-Backbone interact. energy: 1.290
local terms energy: -144.026981
where:
bonds (distance) C4'-P energy: -32.256
bonds (distance) P-C4' energy: -35.917
flat angles C4'-P-C4' energy: -29.780
flat angles P-C4'-P energy: -16.347
tors. eta vs tors. theta energy: -29.728
Dist. restrs. and SS energy: 13.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -368.737911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.737911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.978543 (E_RNA)
where:
Base-Base interactions energy: -239.027
where: short stacking energy: -106.257
Base-Backbone interact. energy: -0.260
local terms energy: -136.691171
where:
bonds (distance) C4'-P energy: -26.520
bonds (distance) P-C4' energy: -37.845
flat angles C4'-P-C4' energy: -28.305
flat angles P-C4'-P energy: -21.033
tors. eta vs tors. theta energy: -22.988
Dist. restrs. and SS energy: 7.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -279.980397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.980397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.722086 (E_RNA)
where:
Base-Base interactions energy: -169.376
where: short stacking energy: -81.298
Base-Backbone interact. energy: -0.279
local terms energy: -121.067283
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -34.341
flat angles C4'-P-C4' energy: -21.326
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -18.471
Dist. restrs. and SS energy: 10.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -197.825654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.302216 (E_RNA)
where:
Base-Base interactions energy: -105.565
where: short stacking energy: -49.339
Base-Backbone interact. energy: -1.421
local terms energy: -104.316118
where:
bonds (distance) C4'-P energy: -17.757
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -24.211
tors. eta vs tors. theta energy: 1.159
Dist. restrs. and SS energy: 13.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -141.088785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.088785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.703654 (E_RNA)
where:
Base-Base interactions energy: -49.882
where: short stacking energy: -34.194
Base-Backbone interact. energy: 2.740
local terms energy: -108.561066
where:
bonds (distance) C4'-P energy: -34.703
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -30.878
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -0.212
Dist. restrs. and SS energy: 14.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -150.429539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.429539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.531385 (E_RNA)
where:
Base-Base interactions energy: -56.651
where: short stacking energy: -48.759
Base-Backbone interact. energy: -0.339
local terms energy: -111.541994
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -30.896
flat angles C4'-P-C4' energy: -30.418
flat angles P-C4'-P energy: -15.911
tors. eta vs tors. theta energy: -6.833
Dist. restrs. and SS energy: 18.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -523.336736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.336736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.941347 (E_RNA)
where:
Base-Base interactions energy: -363.286
where: short stacking energy: -145.330
Base-Backbone interact. energy: -1.180
local terms energy: -168.475304
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -35.694
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -26.579
tors. eta vs tors. theta energy: -47.643
Dist. restrs. and SS energy: 9.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -464.757425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.757425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.164397 (E_RNA)
where:
Base-Base interactions energy: -313.425
where: short stacking energy: -139.636
Base-Backbone interact. energy: -1.052
local terms energy: -166.686986
where:
bonds (distance) C4'-P energy: -30.465
bonds (distance) P-C4' energy: -34.693
flat angles C4'-P-C4' energy: -35.045
flat angles P-C4'-P energy: -23.869
tors. eta vs tors. theta energy: -42.616
Dist. restrs. and SS energy: 16.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -492.676759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.676759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.806422 (E_RNA)
where:
Base-Base interactions energy: -353.675
where: short stacking energy: -130.010
Base-Backbone interact. energy: 0.244
local terms energy: -149.255873
where:
bonds (distance) C4'-P energy: -23.143
bonds (distance) P-C4' energy: -35.736
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -23.588
tors. eta vs tors. theta energy: -35.326
Dist. restrs. and SS energy: 8.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.881 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -453.790431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.790431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.212613 (E_RNA)
where:
Base-Base interactions energy: -305.182
where: short stacking energy: -153.795
Base-Backbone interact. energy: -0.353
local terms energy: -160.677011
where:
bonds (distance) C4'-P energy: -30.973
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -17.843
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 12.422 (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: 7
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -406.803601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.803601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.738561 (E_RNA)
where:
Base-Base interactions energy: -276.604
where: short stacking energy: -128.201
Base-Backbone interact. energy: -0.940
local terms energy: -145.194701
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -32.376
flat angles C4'-P-C4' energy: -32.140
flat angles P-C4'-P energy: -19.286
tors. eta vs tors. theta energy: -35.271
Dist. restrs. and SS energy: 15.935 (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: 1
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -340.995039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.995039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.145681 (E_RNA)
where:
Base-Base interactions energy: -219.694
where: short stacking energy: -94.195
Base-Backbone interact. energy: -0.620
local terms energy: -127.831378
where:
bonds (distance) C4'-P energy: -32.578
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -35.246
flat angles P-C4'-P energy: -5.209
tors. eta vs tors. theta energy: -23.958
Dist. restrs. and SS energy: 7.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -267.363456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.363456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.644930 (E_RNA)
where:
Base-Base interactions energy: -169.982
where: short stacking energy: -62.184
Base-Backbone interact. energy: -0.983
local terms energy: -109.680490
where:
bonds (distance) C4'-P energy: -22.451
bonds (distance) P-C4' energy: -28.604
flat angles C4'-P-C4' energy: -37.973
flat angles P-C4'-P energy: -14.590
tors. eta vs tors. theta energy: -6.062
Dist. restrs. and SS energy: 13.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -195.167439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.167439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.443748 (E_RNA)
where:
Base-Base interactions energy: -112.341
where: short stacking energy: -56.691
Base-Backbone interact. energy: 3.278
local terms energy: -105.788298
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -30.303
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -16.823
tors. eta vs tors. theta energy: -7.458
Dist. restrs. and SS energy: 19.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.408 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 165
Temperature: 1.300000
Total energy: -158.448928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.448928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.014566 (E_RNA)
where:
Base-Base interactions energy: -78.743
where: short stacking energy: -56.407
Base-Backbone interact. energy: -0.935
local terms energy: -96.336718
where:
bonds (distance) C4'-P energy: -21.443
bonds (distance) P-C4' energy: -24.966
flat angles C4'-P-C4' energy: -26.443
flat angles P-C4'-P energy: -16.290
tors. eta vs tors. theta energy: -7.194
Dist. restrs. and SS energy: 17.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 165
Temperature: 1.350000
Total energy: -158.706738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.706738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.135616 (E_RNA)
where:
Base-Base interactions energy: -76.047
where: short stacking energy: -44.327
Base-Backbone interact. energy: 0.235
local terms energy: -96.323029
where:
bonds (distance) C4'-P energy: -27.987
bonds (distance) P-C4' energy: -26.966
flat angles C4'-P-C4' energy: -20.043
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -3.905
Dist. restrs. and SS energy: 13.429 (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: 3
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -509.975149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.975149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.294177 (E_RNA)
where:
Base-Base interactions energy: -359.553
where: short stacking energy: -146.260
Base-Backbone interact. energy: -0.567
local terms energy: -159.173944
where:
bonds (distance) C4'-P energy: -31.404
bonds (distance) P-C4' energy: -32.834
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -45.931
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: 2, replica: 10
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -461.103707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.103707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.313892 (E_RNA)
where:
Base-Base interactions energy: -309.380
where: short stacking energy: -136.868
Base-Backbone interact. energy: -1.713
local terms energy: -163.220461
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -34.017
flat angles P-C4'-P energy: -25.411
tors. eta vs tors. theta energy: -39.184
Dist. restrs. and SS energy: 13.210 (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: 166
Temperature: 1.000000
Total energy: -493.018783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.018783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.452715 (E_RNA)
where:
Base-Base interactions energy: -355.679
where: short stacking energy: -135.947
Base-Backbone interact. energy: -0.599
local terms energy: -148.339213
where:
bonds (distance) C4'-P energy: -31.568
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -30.407
Dist. restrs. and SS energy: 11.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -416.705041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.229960 (E_RNA)
where:
Base-Base interactions energy: -289.682
where: short stacking energy: -135.493
Base-Backbone interact. energy: -0.308
local terms energy: -147.240283
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -15.373
tors. eta vs tors. theta energy: -43.789
Dist. restrs. and SS energy: 20.525 (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: 166
Temperature: 1.100000
Total energy: -427.817369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.817369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.482303 (E_RNA)
where:
Base-Base interactions energy: -276.026
where: short stacking energy: -129.732
Base-Backbone interact. energy: -1.391
local terms energy: -164.065760
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -34.437
flat angles C4'-P-C4' energy: -35.336
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -41.404
Dist. restrs. and SS energy: 13.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 166
Temperature: 1.150000
Total energy: -340.384321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.384321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.263735 (E_RNA)
where:
Base-Base interactions energy: -213.372
where: short stacking energy: -91.446
Base-Backbone interact. energy: -0.173
local terms energy: -136.718117
where:
bonds (distance) C4'-P energy: -34.096
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -30.148
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: -21.726
Dist. restrs. and SS energy: 9.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -218.042780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.042780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.316047 (E_RNA)
where:
Base-Base interactions energy: -121.210
where: short stacking energy: -60.094
Base-Backbone interact. energy: -0.023
local terms energy: -107.083066
where:
bonds (distance) C4'-P energy: -27.305
bonds (distance) P-C4' energy: -25.905
flat angles C4'-P-C4' energy: -28.166
flat angles P-C4'-P energy: -16.757
tors. eta vs tors. theta energy: -8.950
Dist. restrs. and SS energy: 10.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -272.717066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.717066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.395950 (E_RNA)
where:
Base-Base interactions energy: -163.878
where: short stacking energy: -82.902
Base-Backbone interact. energy: 0.544
local terms energy: -122.061896
where:
bonds (distance) C4'-P energy: -19.830
bonds (distance) P-C4' energy: -32.547
flat angles C4'-P-C4' energy: -25.763
flat angles P-C4'-P energy: -22.151
tors. eta vs tors. theta energy: -21.772
Dist. restrs. and SS energy: 12.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -159.799747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.799747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.641374 (E_RNA)
where:
Base-Base interactions energy: -69.642
where: short stacking energy: -46.916
Base-Backbone interact. energy: 3.198
local terms energy: -108.197726
where:
bonds (distance) C4'-P energy: -34.264
bonds (distance) P-C4' energy: -35.651
flat angles C4'-P-C4' energy: -28.351
flat angles P-C4'-P energy: -12.519
tors. eta vs tors. theta energy: 2.588
Dist. restrs. and SS energy: 14.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 166
Temperature: 1.350000
Total energy: -145.772566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.772566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.938515 (E_RNA)
where:
Base-Base interactions energy: -68.029
where: short stacking energy: -36.815
Base-Backbone interact. energy: -3.151
local terms energy: -86.758363
where:
bonds (distance) C4'-P energy: -21.067
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -25.203
flat angles P-C4'-P energy: -13.845
tors. eta vs tors. theta energy: -1.297
Dist. restrs. and SS energy: 12.166 (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: 3
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -524.267242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.267242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.903791 (E_RNA)
where:
Base-Base interactions energy: -363.355
where: short stacking energy: -152.927
Base-Backbone interact. energy: -0.864
local terms energy: -170.684666
where:
bonds (distance) C4'-P energy: -29.776
bonds (distance) P-C4' energy: -33.085
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -24.691
tors. eta vs tors. theta energy: -49.889
Dist. restrs. and SS energy: 10.637 (S_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: 167
Temperature: 0.950000
Total energy: -492.603554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.603554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.778398 (E_RNA)
where:
Base-Base interactions energy: -350.019
where: short stacking energy: -133.845
Base-Backbone interact. energy: -1.064
local terms energy: -153.695249
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -28.497
flat angles C4'-P-C4' energy: -37.518
flat angles P-C4'-P energy: -16.251
tors. eta vs tors. theta energy: -39.297
Dist. restrs. and SS energy: 12.175 (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: 10
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -446.820948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.820948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.916272 (E_RNA)
where:
Base-Base interactions energy: -303.729
where: short stacking energy: -126.868
Base-Backbone interact. energy: 0.001
local terms energy: -160.188315
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -37.572
flat angles C4'-P-C4' energy: -31.073
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -36.744
Dist. restrs. and SS energy: 17.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -414.239746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.239746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.874135 (E_RNA)
where:
Base-Base interactions energy: -261.983
where: short stacking energy: -125.046
Base-Backbone interact. energy: -0.623
local terms energy: -164.268033
where:
bonds (distance) C4'-P energy: -30.026
bonds (distance) P-C4' energy: -35.599
flat angles C4'-P-C4' energy: -38.028
flat angles P-C4'-P energy: -21.969
tors. eta vs tors. theta energy: -38.647
Dist. restrs. and SS energy: 12.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -424.891636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.891636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.608526 (E_RNA)
where:
Base-Base interactions energy: -291.283
where: short stacking energy: -123.363
Base-Backbone interact. energy: -0.293
local terms energy: -146.032806
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -29.556
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -16.934
tors. eta vs tors. theta energy: -38.778
Dist. restrs. and SS energy: 12.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -338.973088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.973088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.960051 (E_RNA)
where:
Base-Base interactions energy: -213.344
where: short stacking energy: -95.737
Base-Backbone interact. energy: -0.119
local terms energy: -133.497272
where:
bonds (distance) C4'-P energy: -32.008
bonds (distance) P-C4' energy: -24.377
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -18.234
tors. eta vs tors. theta energy: -26.745
Dist. restrs. and SS energy: 7.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 167
Temperature: 1.200000
Total energy: -211.663425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.663425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.751618 (E_RNA)
where:
Base-Base interactions energy: -136.931
where: short stacking energy: -71.101
Base-Backbone interact. energy: -0.641
local terms energy: -99.179421
where:
bonds (distance) C4'-P energy: -29.711
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -19.653
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: 0.187
Dist. restrs. and SS energy: 25.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -253.577362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.577362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.675027 (E_RNA)
where:
Base-Base interactions energy: -169.990
where: short stacking energy: -93.709
Base-Backbone interact. energy: -0.287
local terms energy: -100.397258
where:
bonds (distance) C4'-P energy: -13.185
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -22.869
flat angles P-C4'-P energy: -17.211
tors. eta vs tors. theta energy: -14.581
Dist. restrs. and SS energy: 17.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 167
Temperature: 1.300000
Total energy: -167.307107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.307107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.833619 (E_RNA)
where:
Base-Base interactions energy: -90.244
where: short stacking energy: -50.468
Base-Backbone interact. energy: -3.718
local terms energy: -88.871041
where:
bonds (distance) C4'-P energy: -28.308
bonds (distance) P-C4' energy: -23.258
flat angles C4'-P-C4' energy: -24.632
flat angles P-C4'-P energy: -7.573
tors. eta vs tors. theta energy: -5.101
Dist. restrs. and SS energy: 15.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -144.945513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.945513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.876724 (E_RNA)
where:
Base-Base interactions energy: -72.233
where: short stacking energy: -38.012
Base-Backbone interact. energy: 2.338
local terms energy: -90.981663
where:
bonds (distance) C4'-P energy: -32.800
bonds (distance) P-C4' energy: -29.910
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -11.797
tors. eta vs tors. theta energy: 10.487
Dist. restrs. and SS energy: 15.931 (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: 168
Temperature: 0.900000
Total energy: -504.694304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.694304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.136012 (E_RNA)
where:
Base-Base interactions energy: -351.246
where: short stacking energy: -131.599
Base-Backbone interact. energy: 0.118
local terms energy: -159.008023
where:
bonds (distance) C4'-P energy: -31.780
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -36.595
flat angles P-C4'-P energy: -16.733
tors. eta vs tors. theta energy: -38.882
Dist. restrs. and SS energy: 5.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -519.068889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.068889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.383389 (E_RNA)
where:
Base-Base interactions energy: -353.443
where: short stacking energy: -165.061
Base-Backbone interact. energy: -0.065
local terms energy: -175.875304
where:
bonds (distance) C4'-P energy: -35.080
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -37.051
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -50.090
Dist. restrs. and SS energy: 10.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -457.782354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.782354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.243672 (E_RNA)
where:
Base-Base interactions energy: -315.811
where: short stacking energy: -126.634
Base-Backbone interact. energy: 1.491
local terms energy: -159.923244
where:
bonds (distance) C4'-P energy: -26.547
bonds (distance) P-C4' energy: -36.447
flat angles C4'-P-C4' energy: -33.815
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -38.545
Dist. restrs. and SS energy: 16.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -411.552967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.552967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.429011 (E_RNA)
where:
Base-Base interactions energy: -277.467
where: short stacking energy: -126.132
Base-Backbone interact. energy: -0.350
local terms energy: -146.612033
where:
bonds (distance) C4'-P energy: -31.122
bonds (distance) P-C4' energy: -31.263
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -33.544
Dist. restrs. and SS energy: 12.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -427.043356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.043356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.141012 (E_RNA)
where:
Base-Base interactions energy: -281.077
where: short stacking energy: -121.711
Base-Backbone interact. energy: 1.645
local terms energy: -160.709020
where:
bonds (distance) C4'-P energy: -30.503
bonds (distance) P-C4' energy: -34.597
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -38.953
Dist. restrs. and SS energy: 13.098 (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: 1
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -380.148520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.148520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.803445 (E_RNA)
where:
Base-Base interactions energy: -247.336
where: short stacking energy: -112.364
Base-Backbone interact. energy: -0.234
local terms energy: -148.233589
where:
bonds (distance) C4'-P energy: -33.766
bonds (distance) P-C4' energy: -25.339
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -35.881
Dist. restrs. and SS energy: 15.655 (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: 4
=====================================
Write number: 168
Temperature: 1.200000
Total energy: -274.660787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.660787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.449824 (E_RNA)
where:
Base-Base interactions energy: -176.494
where: short stacking energy: -80.395
Base-Backbone interact. energy: -0.886
local terms energy: -111.489867
where:
bonds (distance) C4'-P energy: -23.480
bonds (distance) P-C4' energy: -28.220
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -12.069
tors. eta vs tors. theta energy: -19.855
Dist. restrs. and SS energy: 13.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -183.710576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.710576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.597126 (E_RNA)
where:
Base-Base interactions energy: -90.982
where: short stacking energy: -59.374
Base-Backbone interact. energy: -0.109
local terms energy: -109.506701
where:
bonds (distance) C4'-P energy: -24.700
bonds (distance) P-C4' energy: -32.507
flat angles C4'-P-C4' energy: -30.889
flat angles P-C4'-P energy: -10.469
tors. eta vs tors. theta energy: -10.942
Dist. restrs. and SS energy: 16.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -176.736214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.736214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.397580 (E_RNA)
where:
Base-Base interactions energy: -89.863
where: short stacking energy: -43.603
Base-Backbone interact. energy: 0.107
local terms energy: -100.641182
where:
bonds (distance) C4'-P energy: -25.144
bonds (distance) P-C4' energy: -27.310
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -19.530
tors. eta vs tors. theta energy: -8.138
Dist. restrs. and SS energy: 13.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -141.175931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.175931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.201483 (E_RNA)
where:
Base-Base interactions energy: -60.797
where: short stacking energy: -34.547
Base-Backbone interact. energy: -0.674
local terms energy: -92.730305
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -36.411
flat angles C4'-P-C4' energy: -19.126
flat angles P-C4'-P energy: -11.880
tors. eta vs tors. theta energy: -1.012
Dist. restrs. and SS energy: 13.026 (S_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: 169
Temperature: 0.900000
Total energy: -520.713668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.713668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.031211 (E_RNA)
where:
Base-Base interactions energy: -361.887
where: short stacking energy: -138.876
Base-Backbone interact. energy: -0.775
local terms energy: -167.368889
where:
bonds (distance) C4'-P energy: -36.145
bonds (distance) P-C4' energy: -33.011
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -39.240
Dist. restrs. and SS energy: 9.318 (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: 3
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -526.030457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.030457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.360348 (E_RNA)
where:
Base-Base interactions energy: -373.781
where: short stacking energy: -155.162
Base-Backbone interact. energy: -1.195
local terms energy: -160.383649
where:
bonds (distance) C4'-P energy: -27.841
bonds (distance) P-C4' energy: -29.107
flat angles C4'-P-C4' energy: -30.740
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -50.008
Dist. restrs. and SS energy: 9.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -448.822053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.822053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.164199 (E_RNA)
where:
Base-Base interactions energy: -306.923
where: short stacking energy: -116.113
Base-Backbone interact. energy: -0.504
local terms energy: -154.737232
where:
bonds (distance) C4'-P energy: -33.393
bonds (distance) P-C4' energy: -29.806
flat angles C4'-P-C4' energy: -34.724
flat angles P-C4'-P energy: -23.558
tors. eta vs tors. theta energy: -33.255
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: 4, replica: 9
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -392.388001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.388001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.813042 (E_RNA)
where:
Base-Base interactions energy: -259.813
where: short stacking energy: -109.440
Base-Backbone interact. energy: -0.694
local terms energy: -145.305982
where:
bonds (distance) C4'-P energy: -23.424
bonds (distance) P-C4' energy: -34.537
flat angles C4'-P-C4' energy: -29.844
flat angles P-C4'-P energy: -26.547
tors. eta vs tors. theta energy: -30.954
Dist. restrs. and SS energy: 13.425 (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: 7
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -426.212557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.753253 (E_RNA)
where:
Base-Base interactions energy: -295.912
where: short stacking energy: -128.906
Base-Backbone interact. energy: -0.287
local terms energy: -144.554604
where:
bonds (distance) C4'-P energy: -25.441
bonds (distance) P-C4' energy: -29.899
flat angles C4'-P-C4' energy: -33.372
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -41.067
Dist. restrs. and SS energy: 14.541 (S_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: 169
Temperature: 1.150000
Total energy: -363.517558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.517558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.998195 (E_RNA)
where:
Base-Base interactions energy: -227.569
where: short stacking energy: -106.915
Base-Backbone interact. energy: -0.633
local terms energy: -147.796329
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -33.602
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -30.260
Dist. restrs. and SS energy: 12.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -357.475977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.475977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.999659 (E_RNA)
where:
Base-Base interactions energy: -241.090
where: short stacking energy: -106.512
Base-Backbone interact. energy: -0.421
local terms energy: -125.488874
where:
bonds (distance) C4'-P energy: -23.462
bonds (distance) P-C4' energy: -26.705
flat angles C4'-P-C4' energy: -24.693
flat angles P-C4'-P energy: -20.540
tors. eta vs tors. theta energy: -30.088
Dist. restrs. and SS energy: 9.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -216.457892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.457892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.956039 (E_RNA)
where:
Base-Base interactions energy: -123.469
where: short stacking energy: -63.627
Base-Backbone interact. energy: 5.727
local terms energy: -109.213277
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -23.085
flat angles C4'-P-C4' energy: -29.426
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -12.319
Dist. restrs. and SS energy: 10.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -195.132913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.132913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.314882 (E_RNA)
where:
Base-Base interactions energy: -115.247
where: short stacking energy: -74.920
Base-Backbone interact. energy: -0.561
local terms energy: -88.742271
where:
bonds (distance) C4'-P energy: -13.020
bonds (distance) P-C4' energy: -18.729
flat angles C4'-P-C4' energy: -26.957
flat angles P-C4'-P energy: -20.794
tors. eta vs tors. theta energy: -9.242
Dist. restrs. and SS energy: 9.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 169
Temperature: 1.350000
Total energy: -155.810571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.810571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.601257 (E_RNA)
where:
Base-Base interactions energy: -79.670
where: short stacking energy: -36.277
Base-Backbone interact. energy: -0.174
local terms energy: -91.757415
where:
bonds (distance) C4'-P energy: -29.754
bonds (distance) P-C4' energy: -30.295
flat angles C4'-P-C4' energy: -15.320
flat angles P-C4'-P energy: -17.735
tors. eta vs tors. theta energy: 1.347
Dist. restrs. and SS energy: 15.791 (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: 3
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -528.939504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.939504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.000350 (E_RNA)
where:
Base-Base interactions energy: -359.940
where: short stacking energy: -153.579
Base-Backbone interact. energy: -1.792
local terms energy: -175.268340
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -38.897
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -26.726
tors. eta vs tors. theta energy: -45.529
Dist. restrs. and SS energy: 8.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -510.002051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.002051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.079152 (E_RNA)
where:
Base-Base interactions energy: -351.789
where: short stacking energy: -131.115
Base-Backbone interact. energy: -1.223
local terms energy: -166.067123
where:
bonds (distance) C4'-P energy: -28.764
bonds (distance) P-C4' energy: -37.057
flat angles C4'-P-C4' energy: -37.581
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -39.901
Dist. restrs. and SS energy: 9.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -450.137990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.137990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.921039 (E_RNA)
where:
Base-Base interactions energy: -322.477
where: short stacking energy: -133.006
Base-Backbone interact. energy: -0.444
local terms energy: -140.999441
where:
bonds (distance) C4'-P energy: -19.625
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -34.942
flat angles P-C4'-P energy: -17.102
tors. eta vs tors. theta energy: -41.114
Dist. restrs. and SS energy: 13.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -415.650795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.650795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.653316 (E_RNA)
where:
Base-Base interactions energy: -266.486
where: short stacking energy: -116.512
Base-Backbone interact. energy: 0.044
local terms energy: -161.211038
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -35.087
flat angles C4'-P-C4' energy: -30.890
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -37.480
Dist. restrs. and SS energy: 12.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -395.155422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.155422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.546033 (E_RNA)
where:
Base-Base interactions energy: -249.629
where: short stacking energy: -95.554
Base-Backbone interact. energy: -0.080
local terms energy: -151.837641
where:
bonds (distance) C4'-P energy: -29.843
bonds (distance) P-C4' energy: -34.682
flat angles C4'-P-C4' energy: -30.986
flat angles P-C4'-P energy: -19.425
tors. eta vs tors. theta energy: -36.903
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: 6, replica: 7
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -379.324153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.324153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.246326 (E_RNA)
where:
Base-Base interactions energy: -265.584
where: short stacking energy: -114.380
Base-Backbone interact. energy: -0.327
local terms energy: -132.335154
where:
bonds (distance) C4'-P energy: -19.501
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -15.667
tors. eta vs tors. theta energy: -35.280
Dist. restrs. and SS energy: 18.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -333.808502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.808502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.577913 (E_RNA)
where:
Base-Base interactions energy: -210.262
where: short stacking energy: -87.721
Base-Backbone interact. energy: -0.671
local terms energy: -130.644422
where:
bonds (distance) C4'-P energy: -32.772
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -19.600
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: -23.468
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: 8, replica: 5
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -246.587423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.587423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.093241 (E_RNA)
where:
Base-Base interactions energy: -144.338
where: short stacking energy: -69.049
Base-Backbone interact. energy: -2.146
local terms energy: -122.608984
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -36.653
flat angles C4'-P-C4' energy: -39.333
flat angles P-C4'-P energy: -10.146
tors. eta vs tors. theta energy: -9.856
Dist. restrs. and SS energy: 22.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -189.799679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.799679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.684828 (E_RNA)
where:
Base-Base interactions energy: -102.748
where: short stacking energy: -55.762
Base-Backbone interact. energy: 0.602
local terms energy: -99.538726
where:
bonds (distance) C4'-P energy: -27.200
bonds (distance) P-C4' energy: -37.961
flat angles C4'-P-C4' energy: -10.136
flat angles P-C4'-P energy: -13.976
tors. eta vs tors. theta energy: -10.266
Dist. restrs. and SS energy: 11.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -135.789899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.789899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.107111 (E_RNA)
where:
Base-Base interactions energy: -66.729
where: short stacking energy: -16.611
Base-Backbone interact. energy: 7.112
local terms energy: -92.490760
where:
bonds (distance) C4'-P energy: -32.156
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -30.200
flat angles P-C4'-P energy: -14.852
tors. eta vs tors. theta energy: 15.594
Dist. restrs. and SS energy: 16.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 171
Temperature: 0.900000
Total energy: -530.616111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.616111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.032539 (E_RNA)
where:
Base-Base interactions energy: -378.475
where: short stacking energy: -154.781
Base-Backbone interact. energy: -1.067
local terms energy: -158.491243
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -26.318
flat angles C4'-P-C4' energy: -34.120
flat angles P-C4'-P energy: -18.268
tors. eta vs tors. theta energy: -49.799
Dist. restrs. and SS energy: 7.416 (S_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: 171
Temperature: 0.950000
Total energy: -515.938563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.938563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.178717 (E_RNA)
where:
Base-Base interactions energy: -362.294
where: short stacking energy: -140.255
Base-Backbone interact. energy: 0.638
local terms energy: -161.528476
where:
bonds (distance) C4'-P energy: -33.748
bonds (distance) P-C4' energy: -32.039
flat angles C4'-P-C4' energy: -31.428
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -42.771
Dist. restrs. and SS energy: 7.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -445.597951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.597951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.076678 (E_RNA)
where:
Base-Base interactions energy: -318.053
where: short stacking energy: -125.807
Base-Backbone interact. energy: -1.439
local terms energy: -140.583953
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -27.470
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -40.070
Dist. restrs. and SS energy: 14.479 (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: 9
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -402.619157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.619157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.527899 (E_RNA)
where:
Base-Base interactions energy: -261.704
where: short stacking energy: -107.827
Base-Backbone interact. energy: -0.370
local terms energy: -155.453937
where:
bonds (distance) C4'-P energy: -29.059
bonds (distance) P-C4' energy: -32.203
flat angles C4'-P-C4' energy: -35.369
flat angles P-C4'-P energy: -19.534
tors. eta vs tors. theta energy: -39.288
Dist. restrs. and SS energy: 14.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -377.878121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.878121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.860139 (E_RNA)
where:
Base-Base interactions energy: -250.971
where: short stacking energy: -117.398
Base-Backbone interact. energy: -0.257
local terms energy: -136.632431
where:
bonds (distance) C4'-P energy: -29.251
bonds (distance) P-C4' energy: -26.558
flat angles C4'-P-C4' energy: -32.030
flat angles P-C4'-P energy: -22.977
tors. eta vs tors. theta energy: -25.817
Dist. restrs. and SS energy: 9.982 (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: 7
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -376.281446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.281446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.202983 (E_RNA)
where:
Base-Base interactions energy: -256.176
where: short stacking energy: -104.729
Base-Backbone interact. energy: -0.429
local terms energy: -136.598678
where:
bonds (distance) C4'-P energy: -32.794
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -16.719
tors. eta vs tors. theta energy: -29.912
Dist. restrs. and SS energy: 16.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 171
Temperature: 1.200000
Total energy: -332.077715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.077715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.972785 (E_RNA)
where:
Base-Base interactions energy: -208.597
where: short stacking energy: -84.018
Base-Backbone interact. energy: 0.570
local terms energy: -132.946537
where:
bonds (distance) C4'-P energy: -20.676
bonds (distance) P-C4' energy: -35.373
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -24.160
tors. eta vs tors. theta energy: -20.551
Dist. restrs. and SS energy: 8.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -228.941560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.941560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.841536 (E_RNA)
where:
Base-Base interactions energy: -160.754
where: short stacking energy: -63.995
Base-Backbone interact. energy: -0.744
local terms energy: -91.343724
where:
bonds (distance) C4'-P energy: -24.051
bonds (distance) P-C4' energy: -25.884
flat angles C4'-P-C4' energy: -20.811
flat angles P-C4'-P energy: -18.701
tors. eta vs tors. theta energy: -1.897
Dist. restrs. and SS energy: 23.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 171
Temperature: 1.300000
Total energy: -140.075949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.075949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.122375 (E_RNA)
where:
Base-Base interactions energy: -56.694
where: short stacking energy: -38.863
Base-Backbone interact. energy: 0.217
local terms energy: -96.618851
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -24.882
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: 2.669
Dist. restrs. and SS energy: 12.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 171
Temperature: 1.350000
Total energy: -138.722689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.722689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.712058 (E_RNA)
where:
Base-Base interactions energy: -66.544
where: short stacking energy: -39.091
Base-Backbone interact. energy: 1.517
local terms energy: -95.684600
where:
bonds (distance) C4'-P energy: -28.732
bonds (distance) P-C4' energy: -27.384
flat angles C4'-P-C4' energy: -16.756
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -2.050
Dist. restrs. and SS energy: 21.989 (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: 2
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -531.176660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.176660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.887685 (E_RNA)
where:
Base-Base interactions energy: -379.916
where: short stacking energy: -140.052
Base-Backbone interact. energy: -0.911
local terms energy: -157.060799
where:
bonds (distance) C4'-P energy: -32.434
bonds (distance) P-C4' energy: -34.270
flat angles C4'-P-C4' energy: -29.588
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -41.291
Dist. restrs. and SS energy: 6.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -531.935846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.935846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.454746 (E_RNA)
where:
Base-Base interactions energy: -365.615
where: short stacking energy: -154.795
Base-Backbone interact. energy: -1.275
local terms energy: -176.215462
where:
bonds (distance) C4'-P energy: -37.603
bonds (distance) P-C4' energy: -33.566
flat angles C4'-P-C4' energy: -35.980
flat angles P-C4'-P energy: -22.045
tors. eta vs tors. theta energy: -47.022
Dist. restrs. and SS energy: 10.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.651 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -436.006737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.006737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.902529 (E_RNA)
where:
Base-Base interactions energy: -301.816
where: short stacking energy: -129.110
Base-Backbone interact. energy: -0.630
local terms energy: -155.456096
where:
bonds (distance) C4'-P energy: -29.798
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -36.237
flat angles P-C4'-P energy: -20.390
tors. eta vs tors. theta energy: -37.802
Dist. restrs. and SS energy: 21.896 (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: 9
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -411.057817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.057817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.393337 (E_RNA)
where:
Base-Base interactions energy: -271.956
where: short stacking energy: -123.039
Base-Backbone interact. energy: -0.211
local terms energy: -153.225911
where:
bonds (distance) C4'-P energy: -29.212
bonds (distance) P-C4' energy: -32.875
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -39.575
Dist. restrs. and SS energy: 14.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -414.950208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.950208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.066270 (E_RNA)
where:
Base-Base interactions energy: -273.518
where: short stacking energy: -118.044
Base-Backbone interact. energy: 1.559
local terms energy: -159.107015
where:
bonds (distance) C4'-P energy: -32.119
bonds (distance) P-C4' energy: -30.414
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -23.120
tors. eta vs tors. theta energy: -37.864
Dist. restrs. and SS energy: 16.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -379.345591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.345591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.992494 (E_RNA)
where:
Base-Base interactions energy: -238.531
where: short stacking energy: -108.239
Base-Backbone interact. energy: -1.486
local terms energy: -146.976019
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -34.546
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -25.394
tors. eta vs tors. theta energy: -30.086
Dist. restrs. and SS energy: 7.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -290.644760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.644760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.414781 (E_RNA)
where:
Base-Base interactions energy: -174.077
where: short stacking energy: -81.528
Base-Backbone interact. energy: -0.263
local terms energy: -127.074921
where:
bonds (distance) C4'-P energy: -21.916
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -28.605
flat angles P-C4'-P energy: -22.903
tors. eta vs tors. theta energy: -22.229
Dist. restrs. and SS energy: 10.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 172
Temperature: 1.250000
Total energy: -233.657671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.657671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.527442 (E_RNA)
where:
Base-Base interactions energy: -152.939
where: short stacking energy: -69.264
Base-Backbone interact. energy: 2.051
local terms energy: -102.639529
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -28.625
flat angles C4'-P-C4' energy: -16.677
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -11.279
Dist. restrs. and SS energy: 19.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -157.422365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.422365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.616820 (E_RNA)
where:
Base-Base interactions energy: -73.667
where: short stacking energy: -61.567
Base-Backbone interact. energy: -1.373
local terms energy: -100.576622
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -25.069
flat angles P-C4'-P energy: -14.874
tors. eta vs tors. theta energy: -6.876
Dist. restrs. and SS energy: 18.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 172
Temperature: 1.350000
Total energy: -146.294429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.294429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.644161 (E_RNA)
where:
Base-Base interactions energy: -61.341
where: short stacking energy: -45.478
Base-Backbone interact. energy: -0.608
local terms energy: -100.695732
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -29.462
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -9.401
tors. eta vs tors. theta energy: -5.626
Dist. restrs. and SS energy: 16.350 (S_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: 173
Temperature: 0.900000
Total energy: -517.178080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.178080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.477775 (E_RNA)
where:
Base-Base interactions energy: -369.777
where: short stacking energy: -150.016
Base-Backbone interact. energy: -0.271
local terms energy: -159.429924
where:
bonds (distance) C4'-P energy: -32.687
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -37.908
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -37.370
Dist. restrs. and SS energy: 12.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -530.563325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.563325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.275829 (E_RNA)
where:
Base-Base interactions energy: -373.391
where: short stacking energy: -158.124
Base-Backbone interact. energy: -2.423
local terms energy: -170.481224
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -34.217
flat angles C4'-P-C4' energy: -35.855
flat angles P-C4'-P energy: -18.466
tors. eta vs tors. theta energy: -50.682
Dist. restrs. and SS energy: 12.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.019 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -441.917406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.917406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.013026 (E_RNA)
where:
Base-Base interactions energy: -314.509
where: short stacking energy: -135.127
Base-Backbone interact. energy: 0.014
local terms energy: -145.518153
where:
bonds (distance) C4'-P energy: -32.692
bonds (distance) P-C4' energy: -26.145
flat angles C4'-P-C4' energy: -33.626
flat angles P-C4'-P energy: -20.143
tors. eta vs tors. theta energy: -32.912
Dist. restrs. and SS energy: 18.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 173
Temperature: 1.050000
Total energy: -414.827665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.827665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.113247 (E_RNA)
where:
Base-Base interactions energy: -286.506
where: short stacking energy: -111.261
Base-Backbone interact. energy: -0.271
local terms energy: -146.336270
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -34.331
flat angles C4'-P-C4' energy: -30.059
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -31.521
Dist. restrs. and SS energy: 18.286 (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: 9
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -387.366532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.366532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.918677 (E_RNA)
where:
Base-Base interactions energy: -256.265
where: short stacking energy: -129.255
Base-Backbone interact. energy: -0.500
local terms energy: -148.134941
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -31.832
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -23.339
tors. eta vs tors. theta energy: -36.617
Dist. restrs. and SS energy: 16.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -329.578530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.578530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.429174 (E_RNA)
where:
Base-Base interactions energy: -220.450
where: short stacking energy: -102.379
Base-Backbone interact. energy: -0.651
local terms energy: -124.327868
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -36.122
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -16.246
tors. eta vs tors. theta energy: -18.087
Dist. restrs. and SS energy: 15.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 1
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -361.069535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.069535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.823125 (E_RNA)
where:
Base-Base interactions energy: -245.664
where: short stacking energy: -107.343
Base-Backbone interact. energy: -0.819
local terms energy: -127.339640
where:
bonds (distance) C4'-P energy: -24.891
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -28.429
flat angles P-C4'-P energy: -15.710
tors. eta vs tors. theta energy: -27.692
Dist. restrs. and SS energy: 12.754 (S_DIST_RNA)
chem. 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: 1.250000
Total energy: -183.649049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.095855 (E_RNA)
where:
Base-Base interactions energy: -93.890
where: short stacking energy: -38.878
Base-Backbone interact. energy: -0.311
local terms energy: -100.894360
where:
bonds (distance) C4'-P energy: -26.958
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -26.009
flat angles P-C4'-P energy: -17.351
tors. eta vs tors. theta energy: 0.942
Dist. restrs. and SS energy: 11.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -164.966868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.966868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.823320 (E_RNA)
where:
Base-Base interactions energy: -97.112
where: short stacking energy: -42.319
Base-Backbone interact. energy: -1.854
local terms energy: -82.857471
where:
bonds (distance) C4'-P energy: -25.691
bonds (distance) P-C4' energy: -29.786
flat angles C4'-P-C4' energy: -24.405
flat angles P-C4'-P energy: -6.727
tors. eta vs tors. theta energy: 3.751
Dist. restrs. and SS energy: 16.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 173
Temperature: 1.350000
Total energy: -134.681239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.681239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.487064 (E_RNA)
where:
Base-Base interactions energy: -62.290
where: short stacking energy: -28.572
Base-Backbone interact. energy: -1.603
local terms energy: -85.593859
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -30.684
flat angles P-C4'-P energy: -10.955
tors. eta vs tors. theta energy: 9.544
Dist. restrs. and SS energy: 14.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -510.756148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.756148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.854677 (E_RNA)
where:
Base-Base interactions energy: -352.795
where: short stacking energy: -131.691
Base-Backbone interact. energy: -2.842
local terms energy: -167.218254
where:
bonds (distance) C4'-P energy: -33.424
bonds (distance) P-C4' energy: -36.741
flat angles C4'-P-C4' energy: -33.588
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -38.094
Dist. restrs. and SS energy: 12.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -513.027105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.027105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.275197 (E_RNA)
where:
Base-Base interactions energy: -354.624
where: short stacking energy: -153.773
Base-Backbone interact. energy: -1.520
local terms energy: -167.131552
where:
bonds (distance) C4'-P energy: -30.735
bonds (distance) P-C4' energy: -35.360
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -46.370
Dist. restrs. and SS energy: 10.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -451.528460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.528460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.967961 (E_RNA)
where:
Base-Base interactions energy: -306.512
where: short stacking energy: -134.743
Base-Backbone interact. energy: -0.429
local terms energy: -159.027104
where:
bonds (distance) C4'-P energy: -21.800
bonds (distance) P-C4' energy: -35.207
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -19.953
tors. eta vs tors. theta energy: -45.542
Dist. restrs. and SS energy: 14.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -421.809899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.809899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.350274 (E_RNA)
where:
Base-Base interactions energy: -301.069
where: short stacking energy: -124.446
Base-Backbone interact. energy: -0.873
local terms energy: -140.408393
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -18.800
tors. eta vs tors. theta energy: -38.680
Dist. restrs. and SS energy: 20.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -395.028896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.028896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.572422 (E_RNA)
where:
Base-Base interactions energy: -262.838
where: short stacking energy: -105.436
Base-Backbone interact. energy: -0.509
local terms energy: -143.308975
where:
bonds (distance) C4'-P energy: -30.356
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -24.425
tors. eta vs tors. theta energy: -29.824
Dist. restrs. and SS energy: 11.544 (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: 4
=====================================
Write number: 174
Temperature: 1.150000
Total energy: -361.022043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.022043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.936526 (E_RNA)
where:
Base-Base interactions energy: -231.053
where: short stacking energy: -111.369
Base-Backbone interact. energy: -0.666
local terms energy: -144.217750
where:
bonds (distance) C4'-P energy: -31.615
bonds (distance) P-C4' energy: -29.964
flat angles C4'-P-C4' energy: -34.780
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -25.624
Dist. restrs. and SS energy: 14.914 (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: 1
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -317.848294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.848294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.368953 (E_RNA)
where:
Base-Base interactions energy: -203.487
where: short stacking energy: -83.817
Base-Backbone interact. energy: -0.197
local terms energy: -124.684752
where:
bonds (distance) C4'-P energy: -30.906
bonds (distance) P-C4' energy: -23.389
flat angles C4'-P-C4' energy: -28.628
flat angles P-C4'-P energy: -18.946
tors. eta vs tors. theta energy: -22.816
Dist. restrs. and SS energy: 10.521 (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: 8
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -185.794935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.794935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.064401 (E_RNA)
where:
Base-Base interactions energy: -85.837
where: short stacking energy: -67.714
Base-Backbone interact. energy: -1.373
local terms energy: -110.855226
where:
bonds (distance) C4'-P energy: -27.821
bonds (distance) P-C4' energy: -21.432
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -14.700
tors. eta vs tors. theta energy: -18.343
Dist. restrs. and SS energy: 12.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -176.297979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.297979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.285064 (E_RNA)
where:
Base-Base interactions energy: -98.672
where: short stacking energy: -60.026
Base-Backbone interact. energy: -0.032
local terms energy: -94.580776
where:
bonds (distance) C4'-P energy: -22.540
bonds (distance) P-C4' energy: -30.584
flat angles C4'-P-C4' energy: -24.812
flat angles P-C4'-P energy: -9.875
tors. eta vs tors. theta energy: -6.770
Dist. restrs. and SS energy: 16.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -144.535088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.535088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.110422 (E_RNA)
where:
Base-Base interactions energy: -55.948
where: short stacking energy: -39.596
Base-Backbone interact. energy: -0.985
local terms energy: -102.176655
where:
bonds (distance) C4'-P energy: -30.537
bonds (distance) P-C4' energy: -31.366
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -10.922
tors. eta vs tors. theta energy: 0.035
Dist. restrs. and SS energy: 14.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -511.248795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.248795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.589958 (E_RNA)
where:
Base-Base interactions energy: -366.253
where: short stacking energy: -137.826
Base-Backbone interact. energy: 0.457
local terms energy: -155.793708
where:
bonds (distance) C4'-P energy: -28.853
bonds (distance) P-C4' energy: -36.853
flat angles C4'-P-C4' energy: -33.303
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -35.402
Dist. restrs. and SS energy: 10.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -517.164009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.164009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.625393 (E_RNA)
where:
Base-Base interactions energy: -360.284
where: short stacking energy: -146.181
Base-Backbone interact. energy: -0.745
local terms energy: -167.959647
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -38.236
flat angles C4'-P-C4' energy: -34.090
flat angles P-C4'-P energy: -18.293
tors. eta vs tors. theta energy: -46.871
Dist. restrs. and SS energy: 11.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -435.707447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.707447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.290684 (E_RNA)
where:
Base-Base interactions energy: -294.170
where: short stacking energy: -128.674
Base-Backbone interact. energy: -0.633
local terms energy: -155.487515
where:
bonds (distance) C4'-P energy: -36.095
bonds (distance) P-C4' energy: -26.734
flat angles C4'-P-C4' energy: -34.366
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -37.142
Dist. restrs. and SS energy: 14.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -410.375460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.375460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.579976 (E_RNA)
where:
Base-Base interactions energy: -277.534
where: short stacking energy: -131.132
Base-Backbone interact. energy: -0.363
local terms energy: -145.683374
where:
bonds (distance) C4'-P energy: -25.184
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -36.375
flat angles P-C4'-P energy: -11.388
tors. eta vs tors. theta energy: -40.872
Dist. restrs. and SS energy: 13.205 (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: 9
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -392.052326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.052326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.136220 (E_RNA)
where:
Base-Base interactions energy: -256.323
where: short stacking energy: -108.321
Base-Backbone interact. energy: 0.541
local terms energy: -155.354134
where:
bonds (distance) C4'-P energy: -33.296
bonds (distance) P-C4' energy: -31.208
flat angles C4'-P-C4' energy: -34.480
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: -33.785
Dist. restrs. and SS energy: 19.084 (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: 175
Temperature: 1.150000
Total energy: -354.398728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.398728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.991749 (E_RNA)
where:
Base-Base interactions energy: -225.330
where: short stacking energy: -96.047
Base-Backbone interact. energy: -1.508
local terms energy: -136.154252
where:
bonds (distance) C4'-P energy: -32.055
bonds (distance) P-C4' energy: -33.100
flat angles C4'-P-C4' energy: -26.793
flat angles P-C4'-P energy: -17.767
tors. eta vs tors. theta energy: -26.439
Dist. restrs. and SS energy: 8.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -320.891279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.891279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.165394 (E_RNA)
where:
Base-Base interactions energy: -206.289
where: short stacking energy: -96.288
Base-Backbone interact. energy: -0.650
local terms energy: -123.225808
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -24.430
flat angles C4'-P-C4' energy: -26.223
flat angles P-C4'-P energy: -19.209
tors. eta vs tors. theta energy: -22.628
Dist. restrs. and SS energy: 9.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -187.364581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.364581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.928435 (E_RNA)
where:
Base-Base interactions energy: -98.285
where: short stacking energy: -46.712
Base-Backbone interact. energy: 1.899
local terms energy: -103.542672
where:
bonds (distance) C4'-P energy: -32.893
bonds (distance) P-C4' energy: -28.703
flat angles C4'-P-C4' energy: -27.506
flat angles P-C4'-P energy: -13.179
tors. eta vs tors. theta energy: -1.262
Dist. restrs. and SS energy: 12.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 175
Temperature: 1.300000
Total energy: -153.110138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.110138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.556111 (E_RNA)
where:
Base-Base interactions energy: -66.092
where: short stacking energy: -50.161
Base-Backbone interact. energy: -0.218
local terms energy: -101.246058
where:
bonds (distance) C4'-P energy: -29.668
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -23.661
flat angles P-C4'-P energy: -12.429
tors. eta vs tors. theta energy: -7.981
Dist. restrs. and SS energy: 14.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 175
Temperature: 1.350000
Total energy: -147.495165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.495165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.626370 (E_RNA)
where:
Base-Base interactions energy: -58.487
where: short stacking energy: -25.732
Base-Backbone interact. energy: -0.827
local terms energy: -101.312250
where:
bonds (distance) C4'-P energy: -31.627
bonds (distance) P-C4' energy: -34.382
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -16.720
tors. eta vs tors. theta energy: 7.024
Dist. restrs. and SS energy: 13.131 (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: 3
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -518.683127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.683127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.832847 (E_RNA)
where:
Base-Base interactions energy: -351.988
where: short stacking energy: -150.123
Base-Backbone interact. energy: -1.113
local terms energy: -177.732308
where:
bonds (distance) C4'-P energy: -34.462
bonds (distance) P-C4' energy: -39.004
flat angles C4'-P-C4' energy: -35.824
flat angles P-C4'-P energy: -19.120
tors. eta vs tors. theta energy: -49.322
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: 2, replica: 2
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -477.943269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.943269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.637561 (E_RNA)
where:
Base-Base interactions energy: -322.857
where: short stacking energy: -129.559
Base-Backbone interact. energy: -1.285
local terms energy: -160.495260
where:
bonds (distance) C4'-P energy: -34.762
bonds (distance) P-C4' energy: -35.369
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -36.975
Dist. restrs. and SS energy: 6.694 (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: 7
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -439.961076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.961076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.900062 (E_RNA)
where:
Base-Base interactions energy: -297.488
where: short stacking energy: -130.601
Base-Backbone interact. energy: 0.569
local terms energy: -156.981184
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -35.616
flat angles C4'-P-C4' energy: -34.794
flat angles P-C4'-P energy: -19.016
tors. eta vs tors. theta energy: -36.045
Dist. restrs. and SS energy: 13.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -421.573024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.573024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.688998 (E_RNA)
where:
Base-Base interactions energy: -286.128
where: short stacking energy: -114.689
Base-Backbone interact. energy: 0.327
local terms energy: -156.888275
where:
bonds (distance) C4'-P energy: -34.343
bonds (distance) P-C4' energy: -34.018
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -23.582
tors. eta vs tors. theta energy: -29.971
Dist. restrs. and SS energy: 21.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 176
Temperature: 1.100000
Total energy: -391.070853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.070853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.377784 (E_RNA)
where:
Base-Base interactions energy: -248.393
where: short stacking energy: -110.752
Base-Backbone interact. energy: -0.583
local terms energy: -158.649079
where:
bonds (distance) C4'-P energy: -32.266
bonds (distance) P-C4' energy: -36.923
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -27.284
tors. eta vs tors. theta energy: -30.153
Dist. restrs. and SS energy: 16.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -372.813796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.813796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.139360 (E_RNA)
where:
Base-Base interactions energy: -249.351
where: short stacking energy: -104.662
Base-Backbone interact. energy: 1.394
local terms energy: -138.182233
where:
bonds (distance) C4'-P energy: -31.154
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -28.539
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -29.698
Dist. restrs. and SS energy: 13.326 (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: 4
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -322.597506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.597506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.957518 (E_RNA)
where:
Base-Base interactions energy: -190.942
where: short stacking energy: -89.339
Base-Backbone interact. energy: -1.532
local terms energy: -138.483500
where:
bonds (distance) C4'-P energy: -32.980
bonds (distance) P-C4' energy: -33.143
flat angles C4'-P-C4' energy: -29.531
flat angles P-C4'-P energy: -22.959
tors. eta vs tors. theta energy: -19.872
Dist. restrs. and SS energy: 8.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -186.347849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.347849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.763558 (E_RNA)
where:
Base-Base interactions energy: -93.332
where: short stacking energy: -73.000
Base-Backbone interact. energy: -1.879
local terms energy: -109.552287
where:
bonds (distance) C4'-P energy: -27.293
bonds (distance) P-C4' energy: -37.045
flat angles C4'-P-C4' energy: -22.774
flat angles P-C4'-P energy: -13.979
tors. eta vs tors. theta energy: -8.462
Dist. restrs. and SS energy: 18.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -155.377268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.377268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.914537 (E_RNA)
where:
Base-Base interactions energy: -64.456
where: short stacking energy: -47.317
Base-Backbone interact. energy: 0.422
local terms energy: -106.880351
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -21.161
flat angles C4'-P-C4' energy: -38.079
flat angles P-C4'-P energy: -12.231
tors. eta vs tors. theta energy: -12.451
Dist. restrs. and SS energy: 15.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 176
Temperature: 1.350000
Total energy: -131.623005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.623005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.357341 (E_RNA)
where:
Base-Base interactions energy: -61.998
where: short stacking energy: -37.618
Base-Backbone interact. energy: -0.255
local terms energy: -92.103895
where:
bonds (distance) C4'-P energy: -25.150
bonds (distance) P-C4' energy: -32.331
flat angles C4'-P-C4' energy: -18.461
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: 3.287
Dist. restrs. and SS energy: 22.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -523.825520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.825520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.815147 (E_RNA)
where:
Base-Base interactions energy: -367.142
where: short stacking energy: -151.788
Base-Backbone interact. energy: -0.934
local terms energy: -170.502064
where:
bonds (distance) C4'-P energy: -30.720
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -40.431
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -48.272
Dist. restrs. and SS energy: 13.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -489.241134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.241134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.305927 (E_RNA)
where:
Base-Base interactions energy: -351.921
where: short stacking energy: -134.212
Base-Backbone interact. energy: 0.112
local terms energy: -143.496144
where:
bonds (distance) C4'-P energy: -18.806
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: -35.863
Dist. restrs. and SS energy: 6.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -429.749077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.749077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.253920 (E_RNA)
where:
Base-Base interactions energy: -298.060
where: short stacking energy: -130.618
Base-Backbone interact. energy: -0.448
local terms energy: -147.745574
where:
bonds (distance) C4'-P energy: -21.885
bonds (distance) P-C4' energy: -34.642
flat angles C4'-P-C4' energy: -34.634
flat angles P-C4'-P energy: -22.118
tors. eta vs tors. theta energy: -34.467
Dist. restrs. and SS energy: 16.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -414.520788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.520788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.604900 (E_RNA)
where:
Base-Base interactions energy: -271.286
where: short stacking energy: -114.139
Base-Backbone interact. energy: -0.251
local terms energy: -160.068274
where:
bonds (distance) C4'-P energy: -33.907
bonds (distance) P-C4' energy: -33.991
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -25.387
tors. eta vs tors. theta energy: -29.568
Dist. restrs. and SS energy: 17.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -385.085730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.085730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.714094 (E_RNA)
where:
Base-Base interactions energy: -254.772
where: short stacking energy: -102.705
Base-Backbone interact. energy: 1.461
local terms energy: -147.402654
where:
bonds (distance) C4'-P energy: -28.399
bonds (distance) P-C4' energy: -37.470
flat angles C4'-P-C4' energy: -37.241
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -26.104
Dist. restrs. and SS energy: 15.628 (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: 1
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -358.483461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.483461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.644422 (E_RNA)
where:
Base-Base interactions energy: -232.037
where: short stacking energy: -119.438
Base-Backbone interact. energy: -0.431
local terms energy: -142.177091
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -25.876
flat angles C4'-P-C4' energy: -33.326
flat angles P-C4'-P energy: -21.410
tors. eta vs tors. theta energy: -33.438
Dist. restrs. and SS energy: 16.161 (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: 4
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -336.305304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.305304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.256256 (E_RNA)
where:
Base-Base interactions energy: -215.582
where: short stacking energy: -98.536
Base-Backbone interact. energy: -0.200
local terms energy: -128.473723
where:
bonds (distance) C4'-P energy: -26.090
bonds (distance) P-C4' energy: -27.899
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -14.462
tors. eta vs tors. theta energy: -30.076
Dist. restrs. and SS energy: 7.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 177
Temperature: 1.250000
Total energy: -197.057793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.057793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.300009 (E_RNA)
where:
Base-Base interactions energy: -115.063
where: short stacking energy: -48.983
Base-Backbone interact. energy: 0.435
local terms energy: -107.671868
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -24.990
flat angles C4'-P-C4' energy: -27.754
flat angles P-C4'-P energy: -18.586
tors. eta vs tors. theta energy: -9.174
Dist. restrs. and SS energy: 25.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 177
Temperature: 1.300000
Total energy: -190.564844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.564844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.863093 (E_RNA)
where:
Base-Base interactions energy: -107.186
where: short stacking energy: -58.137
Base-Backbone interact. energy: -0.506
local terms energy: -96.590666
where:
bonds (distance) C4'-P energy: -26.970
bonds (distance) P-C4' energy: -30.693
flat angles C4'-P-C4' energy: -23.817
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -1.846
Dist. restrs. and SS energy: 13.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 177
Temperature: 1.350000
Total energy: -172.043353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.043353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.564347 (E_RNA)
where:
Base-Base interactions energy: -81.318
where: short stacking energy: -44.384
Base-Backbone interact. energy: -1.058
local terms energy: -105.189108
where:
bonds (distance) C4'-P energy: -26.480
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -24.354
flat angles P-C4'-P energy: -21.695
tors. eta vs tors. theta energy: -1.219
Dist. restrs. and SS energy: 15.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -521.079130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.079130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.439707 (E_RNA)
where:
Base-Base interactions energy: -372.194
where: short stacking energy: -154.887
Base-Backbone interact. energy: -0.098
local terms energy: -160.515322
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -36.517
flat angles C4'-P-C4' energy: -35.034
flat angles P-C4'-P energy: -9.109
tors. eta vs tors. theta energy: -51.924
Dist. restrs. and SS energy: 11.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 178
Temperature: 0.950000
Total energy: -493.158010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.158010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.349630 (E_RNA)
where:
Base-Base interactions energy: -368.444
where: short stacking energy: -133.458
Base-Backbone interact. energy: -1.274
local terms energy: -133.631612
where:
bonds (distance) C4'-P energy: -31.444
bonds (distance) P-C4' energy: -28.423
flat angles C4'-P-C4' energy: -30.876
flat angles P-C4'-P energy: -15.591
tors. eta vs tors. theta energy: -27.298
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: 3, replica: 7
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -471.297319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.297319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.193511 (E_RNA)
where:
Base-Base interactions energy: -325.812
where: short stacking energy: -131.947
Base-Backbone interact. energy: -1.083
local terms energy: -159.298414
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -33.775
flat angles C4'-P-C4' energy: -32.613
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -44.286
Dist. restrs. and SS energy: 14.896 (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: 10
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -414.231285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.231285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.421832 (E_RNA)
where:
Base-Base interactions energy: -285.214
where: short stacking energy: -118.336
Base-Backbone interact. energy: 0.694
local terms energy: -146.901854
where:
bonds (distance) C4'-P energy: -34.102
bonds (distance) P-C4' energy: -31.572
flat angles C4'-P-C4' energy: -33.443
flat angles P-C4'-P energy: -18.191
tors. eta vs tors. theta energy: -29.595
Dist. restrs. and SS energy: 17.191 (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: 1
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -354.805901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.805901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.522110 (E_RNA)
where:
Base-Base interactions energy: -219.540
where: short stacking energy: -99.741
Base-Backbone interact. energy: -0.662
local terms energy: -146.320123
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -32.938
flat angles C4'-P-C4' energy: -26.306
flat angles P-C4'-P energy: -26.269
tors. eta vs tors. theta energy: -30.241
Dist. restrs. and SS energy: 11.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -373.192909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.192909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.150286 (E_RNA)
where:
Base-Base interactions energy: -252.202
where: short stacking energy: -109.823
Base-Backbone interact. energy: -1.582
local terms energy: -137.448292
where:
bonds (distance) C4'-P energy: -22.738
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -35.725
flat angles P-C4'-P energy: -19.955
tors. eta vs tors. theta energy: -30.106
Dist. restrs. and SS energy: 17.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -331.279886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.279886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.117496 (E_RNA)
where:
Base-Base interactions energy: -214.160
where: short stacking energy: -98.697
Base-Backbone interact. energy: -0.384
local terms energy: -126.572842
where:
bonds (distance) C4'-P energy: -19.300
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -33.215
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -27.904
Dist. restrs. and SS energy: 9.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -237.890723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.890723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.820086 (E_RNA)
where:
Base-Base interactions energy: -132.866
where: short stacking energy: -66.708
Base-Backbone interact. energy: -0.298
local terms energy: -115.655617
where:
bonds (distance) C4'-P energy: -27.433
bonds (distance) P-C4' energy: -30.114
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -21.138
tors. eta vs tors. theta energy: -10.495
Dist. restrs. and SS energy: 10.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 178
Temperature: 1.300000
Total energy: -193.439353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.439353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.538730 (E_RNA)
where:
Base-Base interactions energy: -101.035
where: short stacking energy: -43.049
Base-Backbone interact. energy: -0.966
local terms energy: -103.538571
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -19.604
tors. eta vs tors. theta energy: -2.756
Dist. restrs. and SS energy: 12.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -130.496822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.496822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.447668 (E_RNA)
where:
Base-Base interactions energy: -75.498
where: short stacking energy: -28.161
Base-Backbone interact. energy: -0.621
local terms energy: -65.328430
where:
bonds (distance) C4'-P energy: -24.916
bonds (distance) P-C4' energy: -21.914
flat angles C4'-P-C4' energy: -12.340
flat angles P-C4'-P energy: -14.526
tors. eta vs tors. theta energy: 8.367
Dist. restrs. and SS energy: 10.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -530.661333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.661333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.608209 (E_RNA)
where:
Base-Base interactions energy: -365.848
where: short stacking energy: -154.328
Base-Backbone interact. energy: -0.973
local terms energy: -176.248307
where:
bonds (distance) C4'-P energy: -34.925
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -37.540
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -49.205
Dist. restrs. and SS energy: 10.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -494.249560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.249560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.598323 (E_RNA)
where:
Base-Base interactions energy: -341.889
where: short stacking energy: -127.500
Base-Backbone interact. energy: -1.126
local terms energy: -156.583048
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -35.865
flat angles C4'-P-C4' energy: -35.137
flat angles P-C4'-P energy: -22.044
tors. eta vs tors. theta energy: -35.715
Dist. restrs. and SS energy: 5.349 (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: 179
Temperature: 1.000000
Total energy: -476.290979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.290979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.292994 (E_RNA)
where:
Base-Base interactions energy: -342.666
where: short stacking energy: -147.644
Base-Backbone interact. energy: -0.386
local terms energy: -146.241091
where:
bonds (distance) C4'-P energy: -26.053
bonds (distance) P-C4' energy: -14.750
flat angles C4'-P-C4' energy: -36.975
flat angles P-C4'-P energy: -23.811
tors. eta vs tors. theta energy: -44.652
Dist. restrs. and SS energy: 13.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -412.861742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.861742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.098680 (E_RNA)
where:
Base-Base interactions energy: -279.183
where: short stacking energy: -120.320
Base-Backbone interact. energy: -0.849
local terms energy: -151.066761
where:
bonds (distance) C4'-P energy: -32.385
bonds (distance) P-C4' energy: -38.262
flat angles C4'-P-C4' energy: -32.132
flat angles P-C4'-P energy: -20.153
tors. eta vs tors. theta energy: -28.135
Dist. restrs. and SS energy: 18.237 (S_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: 179
Temperature: 1.100000
Total energy: -360.416959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.416959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.955981 (E_RNA)
where:
Base-Base interactions energy: -234.393
where: short stacking energy: -104.291
Base-Backbone interact. energy: -0.737
local terms energy: -133.826024
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -28.659
flat angles P-C4'-P energy: -19.925
tors. eta vs tors. theta energy: -25.221
Dist. restrs. and SS energy: 8.539 (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: 9
=====================================
Write number: 179
Temperature: 1.150000
Total energy: -356.560876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.560876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.108457 (E_RNA)
where:
Base-Base interactions energy: -232.330
where: short stacking energy: -103.756
Base-Backbone interact. energy: -0.216
local terms energy: -136.562646
where:
bonds (distance) C4'-P energy: -28.048
bonds (distance) P-C4' energy: -23.167
flat angles C4'-P-C4' energy: -33.929
flat angles P-C4'-P energy: -21.078
tors. eta vs tors. theta energy: -30.341
Dist. restrs. and SS energy: 12.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 179
Temperature: 1.200000
Total energy: -279.015040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.015040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.909881 (E_RNA)
where:
Base-Base interactions energy: -179.126
where: short stacking energy: -76.456
Base-Backbone interact. energy: -0.821
local terms energy: -108.963038
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -29.313
flat angles P-C4'-P energy: -13.188
tors. eta vs tors. theta energy: -6.887
Dist. restrs. and SS energy: 9.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -219.090221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.090221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.409980 (E_RNA)
where:
Base-Base interactions energy: -118.829
where: short stacking energy: -60.752
Base-Backbone interact. energy: -1.192
local terms energy: -110.018391
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -26.421
flat angles C4'-P-C4' energy: -29.259
flat angles P-C4'-P energy: -15.664
tors. eta vs tors. theta energy: -8.537
Dist. restrs. and SS energy: 10.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -193.284354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.284354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.000893 (E_RNA)
where:
Base-Base interactions energy: -94.511
where: short stacking energy: -49.186
Base-Backbone interact. energy: -0.301
local terms energy: -106.188512
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -23.802
flat angles P-C4'-P energy: -13.112
tors. eta vs tors. theta energy: -6.933
Dist. restrs. and SS energy: 7.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -147.803319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.803319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.997095 (E_RNA)
where:
Base-Base interactions energy: -66.296
where: short stacking energy: -41.302
Base-Backbone interact. energy: -0.189
local terms energy: -92.511337
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -28.130
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -7.271
tors. eta vs tors. theta energy: -2.980
Dist. restrs. and SS energy: 11.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -532.117630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.117630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.691486 (E_RNA)
where:
Base-Base interactions energy: -387.472
where: short stacking energy: -148.378
Base-Backbone interact. energy: -0.913
local terms energy: -156.775527
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -27.049
flat angles C4'-P-C4' energy: -35.233
flat angles P-C4'-P energy: -19.851
tors. eta vs tors. theta energy: -46.906
Dist. restrs. and SS energy: 12.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.469 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -496.640967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.640967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.894495 (E_RNA)
where:
Base-Base interactions energy: -345.698
where: short stacking energy: -126.996
Base-Backbone interact. energy: -1.487
local terms energy: -158.709198
where:
bonds (distance) C4'-P energy: -25.801
bonds (distance) P-C4' energy: -38.291
flat angles C4'-P-C4' energy: -35.536
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -34.122
Dist. restrs. and SS energy: 9.254 (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: 7
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -459.017863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.017863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.529886 (E_RNA)
where:
Base-Base interactions energy: -318.324
where: short stacking energy: -138.752
Base-Backbone interact. energy: -0.469
local terms energy: -154.736906
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -33.471
flat angles P-C4'-P energy: -14.564
tors. eta vs tors. theta energy: -47.624
Dist. restrs. and SS energy: 14.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -417.833239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.833239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.229887 (E_RNA)
where:
Base-Base interactions energy: -283.490
where: short stacking energy: -122.214
Base-Backbone interact. energy: -0.350
local terms energy: -154.389480
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -38.679
flat angles C4'-P-C4' energy: -29.007
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -32.177
Dist. restrs. and SS energy: 20.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -347.014386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.014386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.927963 (E_RNA)
where:
Base-Base interactions energy: -238.396
where: short stacking energy: -103.475
Base-Backbone interact. energy: -0.478
local terms energy: -125.053780
where:
bonds (distance) C4'-P energy: -24.833
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -23.945
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -23.554
Dist. restrs. and SS energy: 16.914 (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: 1
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -353.965165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.965165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.091517 (E_RNA)
where:
Base-Base interactions energy: -230.719
where: short stacking energy: -96.493
Base-Backbone interact. energy: 0.153
local terms energy: -129.524802
where:
bonds (distance) C4'-P energy: -29.683
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -23.712
flat angles P-C4'-P energy: -18.851
tors. eta vs tors. theta energy: -27.847
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: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -250.825049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.825049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.321460 (E_RNA)
where:
Base-Base interactions energy: -141.479
where: short stacking energy: -71.111
Base-Backbone interact. energy: -0.509
local terms energy: -121.333832
where:
bonds (distance) C4'-P energy: -32.676
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -30.043
flat angles P-C4'-P energy: -13.001
tors. eta vs tors. theta energy: -19.372
Dist. restrs. and SS energy: 12.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 180
Temperature: 1.250000
Total energy: -244.386736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.386736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.615722 (E_RNA)
where:
Base-Base interactions energy: -167.226
where: short stacking energy: -71.346
Base-Backbone interact. energy: -1.363
local terms energy: -86.026495
where:
bonds (distance) C4'-P energy: -22.106
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -10.891
tors. eta vs tors. theta energy: 0.018
Dist. restrs. and SS energy: 10.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 180
Temperature: 1.300000
Total energy: -185.391474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.391474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.189627 (E_RNA)
where:
Base-Base interactions energy: -90.692
where: short stacking energy: -47.798
Base-Backbone interact. energy: 1.186
local terms energy: -110.683720
where:
bonds (distance) C4'-P energy: -38.363
bonds (distance) P-C4' energy: -31.053
flat angles C4'-P-C4' energy: -22.774
flat angles P-C4'-P energy: -14.994
tors. eta vs tors. theta energy: -3.501
Dist. restrs. and SS energy: 14.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 180
Temperature: 1.350000
Total energy: -165.518342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.518342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.547195 (E_RNA)
where:
Base-Base interactions energy: -75.764
where: short stacking energy: -36.497
Base-Backbone interact. energy: -0.365
local terms energy: -101.417645
where:
bonds (distance) C4'-P energy: -28.209
bonds (distance) P-C4' energy: -24.746
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -24.044
tors. eta vs tors. theta energy: 3.708
Dist. restrs. and SS energy: 12.029 (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: 3
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -518.841224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.841224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.258295 (E_RNA)
where:
Base-Base interactions energy: -358.266
where: short stacking energy: -152.026
Base-Backbone interact. energy: -0.649
local terms energy: -173.592788
where:
bonds (distance) C4'-P energy: -34.453
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -35.721
flat angles P-C4'-P energy: -24.860
tors. eta vs tors. theta energy: -44.576
Dist. restrs. and SS energy: 12.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 181
Temperature: 0.950000
Total energy: -481.954347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.954347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.671862 (E_RNA)
where:
Base-Base interactions energy: -353.206
where: short stacking energy: -133.845
Base-Backbone interact. energy: 0.759
local terms energy: -139.224968
where:
bonds (distance) C4'-P energy: -28.834
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -34.062
flat angles P-C4'-P energy: -13.210
tors. eta vs tors. theta energy: -36.457
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: 3, replica: 7
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -439.766920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.766920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.095067 (E_RNA)
where:
Base-Base interactions energy: -305.051
where: short stacking energy: -134.240
Base-Backbone interact. energy: 1.167
local terms energy: -150.210891
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -27.448
flat angles C4'-P-C4' energy: -36.058
flat angles P-C4'-P energy: -16.884
tors. eta vs tors. theta energy: -38.186
Dist. restrs. and SS energy: 14.328 (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: 10
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -414.918033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.918033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.354246 (E_RNA)
where:
Base-Base interactions energy: -277.633
where: short stacking energy: -130.447
Base-Backbone interact. energy: -0.778
local terms energy: -146.943093
where:
bonds (distance) C4'-P energy: -30.343
bonds (distance) P-C4' energy: -31.588
flat angles C4'-P-C4' energy: -28.214
flat angles P-C4'-P energy: -18.103
tors. eta vs tors. theta energy: -38.695
Dist. restrs. and SS energy: 10.436 (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: 9
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -354.660705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.660705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.761991 (E_RNA)
where:
Base-Base interactions energy: -239.994
where: short stacking energy: -96.656
Base-Backbone interact. energy: 2.247
local terms energy: -131.015218
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -34.435
flat angles C4'-P-C4' energy: -31.760
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: -20.145
Dist. restrs. and SS energy: 14.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -390.112624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.112624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.697726 (E_RNA)
where:
Base-Base interactions energy: -257.513
where: short stacking energy: -120.457
Base-Backbone interact. energy: -0.385
local terms energy: -141.800257
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -26.151
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -18.816
tors. eta vs tors. theta energy: -34.469
Dist. restrs. and SS energy: 9.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -238.318444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.318444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.695022 (E_RNA)
where:
Base-Base interactions energy: -132.476
where: short stacking energy: -56.236
Base-Backbone interact. energy: -0.879
local terms energy: -116.176076
where:
bonds (distance) C4'-P energy: -33.577
bonds (distance) P-C4' energy: -37.022
flat angles C4'-P-C4' energy: -23.346
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: -8.917
Dist. restrs. and SS energy: 10.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -251.092471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.092471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.193030 (E_RNA)
where:
Base-Base interactions energy: -153.617
where: short stacking energy: -83.372
Base-Backbone interact. energy: -1.103
local terms energy: -107.473101
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -20.010
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -18.126
tors. eta vs tors. theta energy: -18.252
Dist. restrs. and SS energy: 11.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -178.515365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.515365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.443483 (E_RNA)
where:
Base-Base interactions energy: -88.199
where: short stacking energy: -53.740
Base-Backbone interact. energy: 1.782
local terms energy: -114.025844
where:
bonds (distance) C4'-P energy: -25.980
bonds (distance) P-C4' energy: -34.313
flat angles C4'-P-C4' energy: -27.113
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -8.467
Dist. restrs. and SS energy: 21.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -134.857022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.857022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.417306 (E_RNA)
where:
Base-Base interactions energy: -60.728
where: short stacking energy: -31.420
Base-Backbone interact. energy: 0.748
local terms energy: -86.436889
where:
bonds (distance) C4'-P energy: -30.319
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -20.041
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: 11.906
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: 3
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -514.346034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.346034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.232210 (E_RNA)
where:
Base-Base interactions energy: -347.571
where: short stacking energy: -144.810
Base-Backbone interact. energy: -0.649
local terms energy: -179.012117
where:
bonds (distance) C4'-P energy: -34.031
bonds (distance) P-C4' energy: -37.288
flat angles C4'-P-C4' energy: -38.105
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -47.273
Dist. restrs. and SS energy: 12.886 (S_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: 182
Temperature: 0.950000
Total energy: -498.711997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.711997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.772021 (E_RNA)
where:
Base-Base interactions energy: -359.087
where: short stacking energy: -130.637
Base-Backbone interact. energy: -1.413
local terms energy: -146.272626
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -34.175
flat angles P-C4'-P energy: -16.896
tors. eta vs tors. theta energy: -36.093
Dist. restrs. and SS energy: 8.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -449.859514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.859514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.846574 (E_RNA)
where:
Base-Base interactions energy: -310.606
where: short stacking energy: -135.041
Base-Backbone interact. energy: 0.770
local terms energy: -159.010064
where:
bonds (distance) C4'-P energy: -36.249
bonds (distance) P-C4' energy: -35.211
flat angles C4'-P-C4' energy: -32.361
flat angles P-C4'-P energy: -15.350
tors. eta vs tors. theta energy: -39.840
Dist. restrs. and SS energy: 18.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -424.382551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.382551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.769570 (E_RNA)
where:
Base-Base interactions energy: -295.591
where: short stacking energy: -125.642
Base-Backbone interact. energy: -0.770
local terms energy: -142.409113
where:
bonds (distance) C4'-P energy: -28.934
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -23.838
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -31.130
Dist. restrs. and SS energy: 14.387 (S_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: 182
Temperature: 1.100000
Total energy: -370.295222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.295222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.998506 (E_RNA)
where:
Base-Base interactions energy: -240.923
where: short stacking energy: -107.485
Base-Backbone interact. energy: -2.725
local terms energy: -135.350576
where:
bonds (distance) C4'-P energy: -27.735
bonds (distance) P-C4' energy: -35.885
flat angles C4'-P-C4' energy: -28.682
flat angles P-C4'-P energy: -17.516
tors. eta vs tors. theta energy: -25.531
Dist. restrs. and SS energy: 8.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 182
Temperature: 1.150000
Total energy: -318.416164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.416164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.007531 (E_RNA)
where:
Base-Base interactions energy: -213.275
where: short stacking energy: -106.536
Base-Backbone interact. energy: -1.138
local terms energy: -117.594462
where:
bonds (distance) C4'-P energy: -27.035
bonds (distance) P-C4' energy: -26.429
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -13.763
tors. eta vs tors. theta energy: -19.375
Dist. restrs. and SS energy: 13.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 182
Temperature: 1.200000
Total energy: -270.016636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.016636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.469295 (E_RNA)
where:
Base-Base interactions energy: -163.281
where: short stacking energy: -77.084
Base-Backbone interact. energy: -1.152
local terms energy: -115.036613
where:
bonds (distance) C4'-P energy: -30.935
bonds (distance) P-C4' energy: -32.894
flat angles C4'-P-C4' energy: -23.975
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -10.621
Dist. restrs. and SS energy: 9.453 (S_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: 182
Temperature: 1.250000
Total energy: -196.040112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.040112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.170755 (E_RNA)
where:
Base-Base interactions energy: -103.749
where: short stacking energy: -58.592
Base-Backbone interact. energy: -0.828
local terms energy: -102.593498
where:
bonds (distance) C4'-P energy: -25.085
bonds (distance) P-C4' energy: -34.407
flat angles C4'-P-C4' energy: -24.368
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -1.245
Dist. restrs. and SS energy: 11.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 182
Temperature: 1.300000
Total energy: -147.568089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.568089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.555005 (E_RNA)
where:
Base-Base interactions energy: -53.506
where: short stacking energy: -43.303
Base-Backbone interact. energy: -2.011
local terms energy: -106.037798
where:
bonds (distance) C4'-P energy: -33.215
bonds (distance) P-C4' energy: -28.205
flat angles C4'-P-C4' energy: -23.991
flat angles P-C4'-P energy: -19.447
tors. eta vs tors. theta energy: -1.180
Dist. restrs. and SS energy: 13.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 182
Temperature: 1.350000
Total energy: -155.022257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.022257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.787246 (E_RNA)
where:
Base-Base interactions energy: -78.201
where: short stacking energy: -63.210
Base-Backbone interact. energy: -0.105
local terms energy: -91.481148
where:
bonds (distance) C4'-P energy: -26.407
bonds (distance) P-C4' energy: -25.939
flat angles C4'-P-C4' energy: -23.309
flat angles P-C4'-P energy: -15.718
tors. eta vs tors. theta energy: -0.108
Dist. restrs. and SS energy: 14.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -512.937163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.937163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.404736 (E_RNA)
where:
Base-Base interactions energy: -355.926
where: short stacking energy: -151.104
Base-Backbone interact. energy: 0.134
local terms energy: -169.612748
where:
bonds (distance) C4'-P energy: -33.531
bonds (distance) P-C4' energy: -32.927
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -25.236
tors. eta vs tors. theta energy: -45.716
Dist. restrs. and SS energy: 12.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -469.688729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.688729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.219264 (E_RNA)
where:
Base-Base interactions energy: -323.125
where: short stacking energy: -141.182
Base-Backbone interact. energy: -0.782
local terms energy: -163.312913
where:
bonds (distance) C4'-P energy: -23.744
bonds (distance) P-C4' energy: -32.763
flat angles C4'-P-C4' energy: -34.135
flat angles P-C4'-P energy: -29.392
tors. eta vs tors. theta energy: -43.279
Dist. restrs. and SS energy: 17.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -487.928243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.928243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.052567 (E_RNA)
where:
Base-Base interactions energy: -352.770
where: short stacking energy: -131.629
Base-Backbone interact. energy: -0.799
local terms energy: -142.483635
where:
bonds (distance) C4'-P energy: -32.414
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -26.964
flat angles P-C4'-P energy: -22.394
tors. eta vs tors. theta energy: -33.222
Dist. restrs. and SS energy: 8.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -461.949220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.949220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.428966 (E_RNA)
where:
Base-Base interactions energy: -318.008
where: short stacking energy: -132.132
Base-Backbone interact. energy: -0.217
local terms energy: -158.469965
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -33.463
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -19.074
tors. eta vs tors. theta energy: -46.387
Dist. restrs. and SS energy: 14.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -391.104011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.104011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.443769 (E_RNA)
where:
Base-Base interactions energy: -249.619
where: short stacking energy: -108.386
Base-Backbone interact. energy: -0.237
local terms energy: -150.587424
where:
bonds (distance) C4'-P energy: -29.640
bonds (distance) P-C4' energy: -35.484
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -13.041
tors. eta vs tors. theta energy: -36.652
Dist. restrs. and SS energy: 9.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -323.291074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.291074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.014325 (E_RNA)
where:
Base-Base interactions energy: -224.688
where: short stacking energy: -88.585
Base-Backbone interact. energy: 0.574
local terms energy: -117.900751
where:
bonds (distance) C4'-P energy: -28.039
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -22.548
flat angles P-C4'-P energy: -15.610
tors. eta vs tors. theta energy: -25.142
Dist. restrs. and SS energy: 18.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -272.676746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.676746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.623120 (E_RNA)
where:
Base-Base interactions energy: -167.889
where: short stacking energy: -94.117
Base-Backbone interact. energy: 0.023
local terms energy: -116.757576
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -28.732
flat angles C4'-P-C4' energy: -30.654
flat angles P-C4'-P energy: -13.004
tors. eta vs tors. theta energy: -16.251
Dist. restrs. and SS energy: 11.946 (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: 5
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -182.533454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.533454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.880238 (E_RNA)
where:
Base-Base interactions energy: -100.591
where: short stacking energy: -72.991
Base-Backbone interact. energy: 0.120
local terms energy: -96.408544
where:
bonds (distance) C4'-P energy: -12.115
bonds (distance) P-C4' energy: -35.722
flat angles C4'-P-C4' energy: -21.408
flat angles P-C4'-P energy: -20.749
tors. eta vs tors. theta energy: -6.415
Dist. restrs. and SS energy: 14.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 183
Temperature: 1.300000
Total energy: -167.455373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.455373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.212157 (E_RNA)
where:
Base-Base interactions energy: -80.494
where: short stacking energy: -46.285
Base-Backbone interact. energy: -1.398
local terms energy: -99.577811
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -37.730
flat angles C4'-P-C4' energy: -27.384
flat angles P-C4'-P energy: -18.563
tors. eta vs tors. theta energy: 7.306
Dist. restrs. and SS energy: 12.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.259 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 183
Temperature: 1.350000
Total energy: -137.430036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.430036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.284799 (E_RNA)
where:
Base-Base interactions energy: -67.389
where: short stacking energy: -29.628
Base-Backbone interact. energy: 3.434
local terms energy: -90.856644
where:
bonds (distance) C4'-P energy: -19.622
bonds (distance) P-C4' energy: -29.315
flat angles C4'-P-C4' energy: -30.979
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: 6.242
Dist. restrs. and SS energy: 16.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.527 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -518.340032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.340032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.834235 (E_RNA)
where:
Base-Base interactions energy: -361.246
where: short stacking energy: -149.985
Base-Backbone interact. energy: -1.207
local terms energy: -167.412459
where:
bonds (distance) C4'-P energy: -31.242
bonds (distance) P-C4' energy: -36.092
flat angles C4'-P-C4' energy: -37.407
flat angles P-C4'-P energy: -18.624
tors. eta vs tors. theta energy: -44.047
Dist. restrs. and SS energy: 11.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -468.162257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.162257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.088746 (E_RNA)
where:
Base-Base interactions energy: -316.469
where: short stacking energy: -132.160
Base-Backbone interact. energy: -0.928
local terms energy: -164.691779
where:
bonds (distance) C4'-P energy: -31.353
bonds (distance) P-C4' energy: -30.776
flat angles C4'-P-C4' energy: -37.896
flat angles P-C4'-P energy: -25.378
tors. eta vs tors. theta energy: -39.290
Dist. restrs. and SS energy: 13.926 (S_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: 184
Temperature: 1.000000
Total energy: -483.218892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.218892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.566499 (E_RNA)
where:
Base-Base interactions energy: -346.428
where: short stacking energy: -137.736
Base-Backbone interact. energy: -0.688
local terms energy: -149.449852
where:
bonds (distance) C4'-P energy: -23.076
bonds (distance) P-C4' energy: -34.965
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -20.219
tors. eta vs tors. theta energy: -39.756
Dist. restrs. and SS energy: 13.348 (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: 7
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -437.046751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.046751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.825445 (E_RNA)
where:
Base-Base interactions energy: -299.713
where: short stacking energy: -139.868
Base-Backbone interact. energy: -0.389
local terms energy: -155.722878
where:
bonds (distance) C4'-P energy: -30.547
bonds (distance) P-C4' energy: -35.081
flat angles C4'-P-C4' energy: -36.197
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -39.637
Dist. restrs. and SS energy: 18.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 184
Temperature: 1.100000
Total energy: -382.189821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.189821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.500232 (E_RNA)
where:
Base-Base interactions energy: -248.015
where: short stacking energy: -112.593
Base-Backbone interact. energy: -1.202
local terms energy: -143.282401
where:
bonds (distance) C4'-P energy: -29.142
bonds (distance) P-C4' energy: -37.007
flat angles C4'-P-C4' energy: -26.091
flat angles P-C4'-P energy: -18.376
tors. eta vs tors. theta energy: -32.666
Dist. restrs. and SS energy: 10.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -310.482359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.482359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.953165 (E_RNA)
where:
Base-Base interactions energy: -204.059
where: short stacking energy: -109.578
Base-Backbone interact. energy: -0.584
local terms energy: -127.406136
where:
bonds (distance) C4'-P energy: -27.956
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -27.034
Dist. restrs. and SS energy: 21.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -274.829050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.829050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.609213 (E_RNA)
where:
Base-Base interactions energy: -180.712
where: short stacking energy: -84.378
Base-Backbone interact. energy: -0.637
local terms energy: -110.260066
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -16.562
flat angles C4'-P-C4' energy: -32.079
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -13.847
Dist. restrs. and SS energy: 16.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -183.225873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.225873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.939682 (E_RNA)
where:
Base-Base interactions energy: -88.438
where: short stacking energy: -34.099
Base-Backbone interact. energy: -0.982
local terms energy: -107.520446
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -35.329
flat angles C4'-P-C4' energy: -24.486
flat angles P-C4'-P energy: -27.344
tors. eta vs tors. theta energy: 4.373
Dist. restrs. and SS energy: 13.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -164.932008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.932008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.973515 (E_RNA)
where:
Base-Base interactions energy: -83.929
where: short stacking energy: -36.954
Base-Backbone interact. energy: -1.330
local terms energy: -94.847510
where:
bonds (distance) C4'-P energy: -21.440
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -31.569
flat angles P-C4'-P energy: -13.283
tors. eta vs tors. theta energy: -1.691
Dist. restrs. and SS energy: 14.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.132 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 184
Temperature: 1.350000
Total energy: -180.788302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.788302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.043885 (E_RNA)
where:
Base-Base interactions energy: -95.115
where: short stacking energy: -46.248
Base-Backbone interact. energy: -1.416
local terms energy: -98.512740
where:
bonds (distance) C4'-P energy: -26.699
bonds (distance) P-C4' energy: -29.334
flat angles C4'-P-C4' energy: -25.182
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: 1.636
Dist. restrs. and SS energy: 14.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -528.653983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.653983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.840195 (E_RNA)
where:
Base-Base interactions energy: -361.301
where: short stacking energy: -149.427
Base-Backbone interact. energy: -1.572
local terms energy: -179.967358
where:
bonds (distance) C4'-P energy: -36.621
bonds (distance) P-C4' energy: -34.863
flat angles C4'-P-C4' energy: -37.935
flat angles P-C4'-P energy: -26.438
tors. eta vs tors. theta energy: -44.110
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: 2, replica: 2
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -495.197323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.197323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.580703 (E_RNA)
where:
Base-Base interactions energy: -350.348
where: short stacking energy: -135.544
Base-Backbone interact. energy: 0.290
local terms energy: -158.521948
where:
bonds (distance) C4'-P energy: -37.289
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -30.971
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -38.626
Dist. restrs. and SS energy: 13.383 (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: 10
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -471.235507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.235507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.150211 (E_RNA)
where:
Base-Base interactions energy: -316.431
where: short stacking energy: -139.653
Base-Backbone interact. energy: -0.316
local terms energy: -170.402981
where:
bonds (distance) C4'-P energy: -32.256
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -29.977
flat angles P-C4'-P energy: -30.609
tors. eta vs tors. theta energy: -43.882
Dist. restrs. and SS energy: 15.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -445.491075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.491075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.299246 (E_RNA)
where:
Base-Base interactions energy: -302.076
where: short stacking energy: -125.374
Base-Backbone interact. energy: -0.673
local terms energy: -155.550334
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -37.550
flat angles C4'-P-C4' energy: -30.936
flat angles P-C4'-P energy: -21.513
tors. eta vs tors. theta energy: -35.859
Dist. restrs. and SS energy: 12.808 (S_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: 1.100000
Total energy: -388.347607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.347607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.564746 (E_RNA)
where:
Base-Base interactions energy: -253.418
where: short stacking energy: -114.941
Base-Backbone interact. energy: -0.548
local terms energy: -143.599384
where:
bonds (distance) C4'-P energy: -30.745
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -28.091
Dist. restrs. and SS energy: 9.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -282.086599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.086599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.506447 (E_RNA)
where:
Base-Base interactions energy: -177.040
where: short stacking energy: -81.813
Base-Backbone interact. energy: -1.367
local terms energy: -129.099566
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -34.738
flat angles C4'-P-C4' energy: -31.199
flat angles P-C4'-P energy: -20.018
tors. eta vs tors. theta energy: -15.218
Dist. restrs. and SS energy: 25.420 (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: 9
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -292.313940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.313940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.774983 (E_RNA)
where:
Base-Base interactions energy: -182.105
where: short stacking energy: -75.727
Base-Backbone interact. energy: 1.298
local terms energy: -126.967350
where:
bonds (distance) C4'-P energy: -25.701
bonds (distance) P-C4' energy: -29.386
flat angles C4'-P-C4' energy: -35.177
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -11.471
Dist. restrs. and SS energy: 15.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -203.282496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.282496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.140210 (E_RNA)
where:
Base-Base interactions energy: -104.623
where: short stacking energy: -55.614
Base-Backbone interact. energy: -0.143
local terms energy: -107.373903
where:
bonds (distance) C4'-P energy: -26.470
bonds (distance) P-C4' energy: -27.492
flat angles C4'-P-C4' energy: -26.859
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -5.129
Dist. restrs. and SS energy: 8.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 185
Temperature: 1.300000
Total energy: -152.896057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.896057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.687990 (E_RNA)
where:
Base-Base interactions energy: -70.544
where: short stacking energy: -36.010
Base-Backbone interact. energy: -0.740
local terms energy: -101.403425
where:
bonds (distance) C4'-P energy: -19.270
bonds (distance) P-C4' energy: -31.100
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -17.200
tors. eta vs tors. theta energy: -6.027
Dist. restrs. and SS energy: 19.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -138.726519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.726519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.800454 (E_RNA)
where:
Base-Base interactions energy: -52.017
where: short stacking energy: -39.583
Base-Backbone interact. energy: 0.066
local terms energy: -101.849597
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -12.858
tors. eta vs tors. theta energy: -5.082
Dist. restrs. and SS energy: 15.074 (S_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: 186
Temperature: 0.900000
Total energy: -523.478860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.478860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.515569 (E_RNA)
where:
Base-Base interactions energy: -363.622
where: short stacking energy: -130.297
Base-Backbone interact. energy: -2.047
local terms energy: -165.846057
where:
bonds (distance) C4'-P energy: -24.627
bonds (distance) P-C4' energy: -39.312
flat angles C4'-P-C4' energy: -33.133
flat angles P-C4'-P energy: -27.400
tors. eta vs tors. theta energy: -41.374
Dist. restrs. and SS energy: 8.037 (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: 3
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -499.997022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.997022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.935388 (E_RNA)
where:
Base-Base interactions energy: -352.620
where: short stacking energy: -149.977
Base-Backbone interact. energy: -0.702
local terms energy: -157.613101
where:
bonds (distance) C4'-P energy: -30.924
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -34.676
flat angles P-C4'-P energy: -17.937
tors. eta vs tors. theta energy: -40.851
Dist. restrs. and SS energy: 10.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 186
Temperature: 1.000000
Total energy: -442.364474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.364474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.710355 (E_RNA)
where:
Base-Base interactions energy: -295.886
where: short stacking energy: -121.035
Base-Backbone interact. energy: -1.262
local terms energy: -161.562216
where:
bonds (distance) C4'-P energy: -35.262
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -33.823
flat angles P-C4'-P energy: -23.309
tors. eta vs tors. theta energy: -36.922
Dist. restrs. and SS energy: 16.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 186
Temperature: 1.050000
Total energy: -433.356290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.356290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.729938 (E_RNA)
where:
Base-Base interactions energy: -294.669
where: short stacking energy: -131.347
Base-Backbone interact. energy: 0.414
local terms energy: -155.474952
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -30.847
flat angles C4'-P-C4' energy: -40.668
flat angles P-C4'-P energy: -17.814
tors. eta vs tors. theta energy: -42.119
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: 1
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -382.787438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.787438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.048793 (E_RNA)
where:
Base-Base interactions energy: -255.900
where: short stacking energy: -116.365
Base-Backbone interact. energy: 1.443
local terms energy: -137.592119
where:
bonds (distance) C4'-P energy: -31.063
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -28.637
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: 6, replica: 4
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -290.774759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.774759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.634661 (E_RNA)
where:
Base-Base interactions energy: -184.532
where: short stacking energy: -105.177
Base-Backbone interact. energy: -2.144
local terms energy: -139.110913
where:
bonds (distance) C4'-P energy: -33.390
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -22.723
tors. eta vs tors. theta energy: -21.385
Dist. restrs. and SS energy: 31.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.153 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -295.285674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.285674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.660380 (E_RNA)
where:
Base-Base interactions energy: -187.590
where: short stacking energy: -98.463
Base-Backbone interact. energy: -1.496
local terms energy: -123.573907
where:
bonds (distance) C4'-P energy: -27.689
bonds (distance) P-C4' energy: -28.164
flat angles C4'-P-C4' energy: -26.660
flat angles P-C4'-P energy: -18.346
tors. eta vs tors. theta energy: -22.715
Dist. restrs. and SS energy: 17.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -220.157508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.157508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.359162 (E_RNA)
where:
Base-Base interactions energy: -141.865
where: short stacking energy: -63.022
Base-Backbone interact. energy: 1.411
local terms energy: -95.905351
where:
bonds (distance) C4'-P energy: -33.213
bonds (distance) P-C4' energy: -29.061
flat angles C4'-P-C4' energy: -24.933
flat angles P-C4'-P energy: -8.768
tors. eta vs tors. theta energy: 0.070
Dist. restrs. and SS energy: 16.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 186
Temperature: 1.300000
Total energy: -155.484625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.484625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.202347 (E_RNA)
where:
Base-Base interactions energy: -63.393
where: short stacking energy: -47.825
Base-Backbone interact. energy: -0.968
local terms energy: -106.841697
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -27.615
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -18.302
tors. eta vs tors. theta energy: -3.680
Dist. restrs. and SS energy: 15.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -145.641632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.641632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.730262 (E_RNA)
where:
Base-Base interactions energy: -55.642
where: short stacking energy: -44.018
Base-Backbone interact. energy: 2.997
local terms energy: -110.085895
where:
bonds (distance) C4'-P energy: -35.101
bonds (distance) P-C4' energy: -25.345
flat angles C4'-P-C4' energy: -32.481
flat angles P-C4'-P energy: -12.894
tors. eta vs tors. theta energy: -4.265
Dist. restrs. and SS energy: 17.089 (S_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: 187
Temperature: 0.900000
Total energy: -536.603840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.603840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.778954 (E_RNA)
where:
Base-Base interactions energy: -377.334
where: short stacking energy: -144.837
Base-Backbone interact. energy: -2.641
local terms energy: -160.803292
where:
bonds (distance) C4'-P energy: -27.777
bonds (distance) P-C4' energy: -34.038
flat angles C4'-P-C4' energy: -35.722
flat angles P-C4'-P energy: -22.164
tors. eta vs tors. theta energy: -41.103
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: 2, replica: 3
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -496.983141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.983141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.276184 (E_RNA)
where:
Base-Base interactions energy: -336.307
where: short stacking energy: -150.056
Base-Backbone interact. energy: 1.397
local terms energy: -174.366530
where:
bonds (distance) C4'-P energy: -32.518
bonds (distance) P-C4' energy: -36.981
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 12.293 (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: 10
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -439.885759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.885759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.618243 (E_RNA)
where:
Base-Base interactions energy: -291.731
where: short stacking energy: -127.664
Base-Backbone interact. energy: -1.264
local terms energy: -162.623779
where:
bonds (distance) C4'-P energy: -36.189
bonds (distance) P-C4' energy: -33.848
flat angles C4'-P-C4' energy: -34.952
flat angles P-C4'-P energy: -20.280
tors. eta vs tors. theta energy: -37.356
Dist. restrs. and SS energy: 15.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -416.506674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.506674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.048216 (E_RNA)
where:
Base-Base interactions energy: -275.420
where: short stacking energy: -118.196
Base-Backbone interact. energy: 0.641
local terms energy: -156.268874
where:
bonds (distance) C4'-P energy: -31.080
bonds (distance) P-C4' energy: -27.721
flat angles C4'-P-C4' energy: -35.322
flat angles P-C4'-P energy: -22.615
tors. eta vs tors. theta energy: -39.531
Dist. restrs. and SS energy: 14.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -387.950363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.950363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.290445 (E_RNA)
where:
Base-Base interactions energy: -251.160
where: short stacking energy: -107.575
Base-Backbone interact. energy: -1.175
local terms energy: -144.955943
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -33.567
flat angles C4'-P-C4' energy: -26.226
flat angles P-C4'-P energy: -24.368
tors. eta vs tors. theta energy: -31.204
Dist. restrs. and SS energy: 9.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -321.070764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.890481 (E_RNA)
where:
Base-Base interactions energy: -207.648
where: short stacking energy: -94.515
Base-Backbone interact. energy: -0.997
local terms energy: -126.245744
where:
bonds (distance) C4'-P energy: -21.468
bonds (distance) P-C4' energy: -36.736
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -19.934
tors. eta vs tors. theta energy: -13.228
Dist. restrs. and SS energy: 13.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -275.101134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.101134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.411807 (E_RNA)
where:
Base-Base interactions energy: -162.860
where: short stacking energy: -87.651
Base-Backbone interact. energy: 0.123
local terms energy: -127.674824
where:
bonds (distance) C4'-P energy: -28.315
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -26.001
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -20.890
Dist. restrs. and SS energy: 15.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -243.813879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.813879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.840922 (E_RNA)
where:
Base-Base interactions energy: -149.143
where: short stacking energy: -77.563
Base-Backbone interact. energy: -1.603
local terms energy: -110.913178
where:
bonds (distance) C4'-P energy: -26.756
bonds (distance) P-C4' energy: -21.762
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -23.874
tors. eta vs tors. theta energy: -13.468
Dist. restrs. and SS energy: 17.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -178.227554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.227554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.380205 (E_RNA)
where:
Base-Base interactions energy: -81.912
where: short stacking energy: -41.363
Base-Backbone interact. energy: -1.576
local terms energy: -111.051084
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -37.312
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -15.932
tors. eta vs tors. theta energy: 1.774
Dist. restrs. and SS energy: 16.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -149.906753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.906753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.719488 (E_RNA)
where:
Base-Base interactions energy: -47.132
where: short stacking energy: -31.917
Base-Backbone interact. energy: 2.234
local terms energy: -119.821741
where:
bonds (distance) C4'-P energy: -35.312
bonds (distance) P-C4' energy: -36.316
flat angles C4'-P-C4' energy: -27.463
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -1.675
Dist. restrs. and SS energy: 14.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -516.816248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.816248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.447430 (E_RNA)
where:
Base-Base interactions energy: -367.662
where: short stacking energy: -140.802
Base-Backbone interact. energy: -0.747
local terms energy: -153.037802
where:
bonds (distance) C4'-P energy: -29.026
bonds (distance) P-C4' energy: -27.848
flat angles C4'-P-C4' energy: -37.044
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -35.861
Dist. restrs. and SS energy: 4.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -487.065735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.065735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.237080 (E_RNA)
where:
Base-Base interactions energy: -330.382
where: short stacking energy: -147.729
Base-Backbone interact. energy: -1.541
local terms energy: -169.116182
where:
bonds (distance) C4'-P energy: -34.278
bonds (distance) P-C4' energy: -35.540
flat angles C4'-P-C4' energy: -34.444
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -48.997
Dist. restrs. and SS energy: 13.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -442.711977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.711977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.392450 (E_RNA)
where:
Base-Base interactions energy: -291.782
where: short stacking energy: -110.263
Base-Backbone interact. energy: 0.865
local terms energy: -168.475160
where:
bonds (distance) C4'-P energy: -34.368
bonds (distance) P-C4' energy: -40.287
flat angles C4'-P-C4' energy: -37.183
flat angles P-C4'-P energy: -20.298
tors. eta vs tors. theta energy: -36.339
Dist. restrs. and SS energy: 16.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 188
Temperature: 1.050000
Total energy: -430.537582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.537582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.027703 (E_RNA)
where:
Base-Base interactions energy: -290.876
where: short stacking energy: -120.737
Base-Backbone interact. energy: -0.306
local terms energy: -153.845831
where:
bonds (distance) C4'-P energy: -34.044
bonds (distance) P-C4' energy: -32.009
flat angles C4'-P-C4' energy: -27.134
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -37.829
Dist. restrs. and SS energy: 14.490 (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: 1
=====================================
Write number: 188
Temperature: 1.100000
Total energy: -409.757532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.757532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.824012 (E_RNA)
where:
Base-Base interactions energy: -268.131
where: short stacking energy: -122.019
Base-Backbone interact. energy: 0.504
local terms energy: -153.196632
where:
bonds (distance) C4'-P energy: -26.421
bonds (distance) P-C4' energy: -30.014
flat angles C4'-P-C4' energy: -37.172
flat angles P-C4'-P energy: -20.627
tors. eta vs tors. theta energy: -38.961
Dist. restrs. and SS energy: 11.066 (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: 9
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -345.553465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.553465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.501563 (E_RNA)
where:
Base-Base interactions energy: -227.489
where: short stacking energy: -101.250
Base-Backbone interact. energy: -0.660
local terms energy: -135.353275
where:
bonds (distance) C4'-P energy: -27.756
bonds (distance) P-C4' energy: -33.868
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -12.537
tors. eta vs tors. theta energy: -31.264
Dist. restrs. and SS energy: 17.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 188
Temperature: 1.200000
Total energy: -358.121267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.121267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.915170 (E_RNA)
where:
Base-Base interactions energy: -224.722
where: short stacking energy: -105.500
Base-Backbone interact. energy: -0.228
local terms energy: -143.964678
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -33.677
flat angles C4'-P-C4' energy: -36.735
flat angles P-C4'-P energy: -17.143
tors. eta vs tors. theta energy: -25.788
Dist. restrs. and SS energy: 10.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -234.379054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.379054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.619060 (E_RNA)
where:
Base-Base interactions energy: -158.208
where: short stacking energy: -61.853
Base-Backbone interact. energy: 0.861
local terms energy: -89.271567
where:
bonds (distance) C4'-P energy: -31.560
bonds (distance) P-C4' energy: -25.830
flat angles C4'-P-C4' energy: -17.374
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: 1.278
Dist. restrs. and SS energy: 12.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -175.700587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.700587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.495051 (E_RNA)
where:
Base-Base interactions energy: -90.473
where: short stacking energy: -46.535
Base-Backbone interact. energy: -0.491
local terms energy: -99.531520
where:
bonds (distance) C4'-P energy: -22.130
bonds (distance) P-C4' energy: -30.181
flat angles C4'-P-C4' energy: -23.938
flat angles P-C4'-P energy: -19.449
tors. eta vs tors. theta energy: -3.834
Dist. restrs. and SS energy: 14.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 188
Temperature: 1.350000
Total energy: -142.648323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.724999 (E_RNA)
where:
Base-Base interactions energy: -56.709
where: short stacking energy: -12.935
Base-Backbone interact. energy: -1.701
local terms energy: -96.315225
where:
bonds (distance) C4'-P energy: -26.807
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -28.165
flat angles P-C4'-P energy: -17.973
tors. eta vs tors. theta energy: 7.551
Dist. restrs. and SS energy: 12.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -523.998144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.998144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.167140 (E_RNA)
where:
Base-Base interactions energy: -365.839
where: short stacking energy: -141.613
Base-Backbone interact. energy: -0.496
local terms energy: -165.832052
where:
bonds (distance) C4'-P energy: -35.873
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -31.113
flat angles P-C4'-P energy: -24.515
tors. eta vs tors. theta energy: -42.441
Dist. restrs. and SS energy: 8.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -491.582255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.582255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.486938 (E_RNA)
where:
Base-Base interactions energy: -347.864
where: short stacking energy: -147.019
Base-Backbone interact. energy: -1.032
local terms energy: -155.381800
where:
bonds (distance) C4'-P energy: -24.721
bonds (distance) P-C4' energy: -34.160
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -44.694
Dist. restrs. and SS energy: 11.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -449.520757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.520757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.452456 (E_RNA)
where:
Base-Base interactions energy: -294.616
where: short stacking energy: -127.603
Base-Backbone interact. energy: 1.515
local terms energy: -171.351394
where:
bonds (distance) C4'-P energy: -34.211
bonds (distance) P-C4' energy: -36.334
flat angles C4'-P-C4' energy: -37.323
flat angles P-C4'-P energy: -27.892
tors. eta vs tors. theta energy: -35.591
Dist. restrs. and SS energy: 14.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 189
Temperature: 1.050000
Total energy: -430.045486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.045486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.447778 (E_RNA)
where:
Base-Base interactions energy: -283.088
where: short stacking energy: -117.675
Base-Backbone interact. energy: -0.191
local terms energy: -161.167827
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -34.271
flat angles P-C4'-P energy: -19.905
tors. eta vs tors. theta energy: -42.100
Dist. restrs. and SS energy: 14.402 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -401.641131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.641131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.743647 (E_RNA)
where:
Base-Base interactions energy: -264.369
where: short stacking energy: -119.534
Base-Backbone interact. energy: 0.547
local terms energy: -147.921265
where:
bonds (distance) C4'-P energy: -32.529
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -17.474
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 10.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -320.046353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.046353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.905662 (E_RNA)
where:
Base-Base interactions energy: -208.602
where: short stacking energy: -91.577
Base-Backbone interact. energy: -0.796
local terms energy: -129.508064
where:
bonds (distance) C4'-P energy: -30.165
bonds (distance) P-C4' energy: -25.794
flat angles C4'-P-C4' energy: -36.501
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -24.294
Dist. restrs. and SS energy: 18.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -326.461617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.461617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.489463 (E_RNA)
where:
Base-Base interactions energy: -195.890
where: short stacking energy: -84.231
Base-Backbone interact. energy: -1.264
local terms energy: -144.335736
where:
bonds (distance) C4'-P energy: -32.603
bonds (distance) P-C4' energy: -31.050
flat angles C4'-P-C4' energy: -30.414
flat angles P-C4'-P energy: -26.692
tors. eta vs tors. theta energy: -23.577
Dist. restrs. and SS energy: 15.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -248.679172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.679172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.008546 (E_RNA)
where:
Base-Base interactions energy: -150.982
where: short stacking energy: -63.751
Base-Backbone interact. energy: -0.235
local terms energy: -111.791951
where:
bonds (distance) C4'-P energy: -29.943
bonds (distance) P-C4' energy: -27.314
flat angles C4'-P-C4' energy: -25.132
flat angles P-C4'-P energy: -16.388
tors. eta vs tors. theta energy: -13.014
Dist. restrs. and SS energy: 14.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -152.233753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.233753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.357026 (E_RNA)
where:
Base-Base interactions energy: -89.125
where: short stacking energy: -45.914
Base-Backbone interact. energy: -1.061
local terms energy: -78.082668
where:
bonds (distance) C4'-P energy: -24.217
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -28.052
flat angles P-C4'-P energy: -5.197
tors. eta vs tors. theta energy: 9.652
Dist. restrs. and SS energy: 15.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.911 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 189
Temperature: 1.350000
Total energy: -151.923552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.923552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.787242 (E_RNA)
where:
Base-Base interactions energy: -67.787
where: short stacking energy: -47.334
Base-Backbone interact. energy: -0.365
local terms energy: -91.634726
where:
bonds (distance) C4'-P energy: -18.169
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -14.305
flat angles P-C4'-P energy: -19.869
tors. eta vs tors. theta energy: -9.661
Dist. restrs. and SS energy: 7.864 (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: 2
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -516.769456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.769456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.027657 (E_RNA)
where:
Base-Base interactions energy: -358.983
where: short stacking energy: -152.856
Base-Backbone interact. energy: -1.575
local terms energy: -161.469244
where:
bonds (distance) C4'-P energy: -28.233
bonds (distance) P-C4' energy: -38.639
flat angles C4'-P-C4' energy: -38.131
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: -38.825
Dist. restrs. and SS energy: 5.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -494.395871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.395871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.430346 (E_RNA)
where:
Base-Base interactions energy: -345.201
where: short stacking energy: -155.950
Base-Backbone interact. energy: -1.029
local terms energy: -161.293815
where:
bonds (distance) C4'-P energy: -32.107
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -18.612
tors. eta vs tors. theta energy: -43.122
Dist. restrs. and SS energy: 13.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -433.182942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.182942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.256233 (E_RNA)
where:
Base-Base interactions energy: -283.406
where: short stacking energy: -134.603
Base-Backbone interact. energy: 0.780
local terms energy: -163.629486
where:
bonds (distance) C4'-P energy: -32.210
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -30.701
flat angles P-C4'-P energy: -27.664
tors. eta vs tors. theta energy: -40.630
Dist. restrs. and SS energy: 13.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -426.396471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.396471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.653058 (E_RNA)
where:
Base-Base interactions energy: -295.975
where: short stacking energy: -122.759
Base-Backbone interact. energy: -0.787
local terms energy: -143.891081
where:
bonds (distance) C4'-P energy: -28.653
bonds (distance) P-C4' energy: -26.995
flat angles C4'-P-C4' energy: -39.849
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -30.577
Dist. restrs. and SS energy: 14.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -439.899564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.899564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.692425 (E_RNA)
where:
Base-Base interactions energy: -298.796
where: short stacking energy: -123.889
Base-Backbone interact. energy: -0.589
local terms energy: -150.307841
where:
bonds (distance) C4'-P energy: -31.197
bonds (distance) P-C4' energy: -32.842
flat angles C4'-P-C4' energy: -30.547
flat angles P-C4'-P energy: -21.999
tors. eta vs tors. theta energy: -33.723
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: 9
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -326.604463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.604463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.475021 (E_RNA)
where:
Base-Base interactions energy: -206.952
where: short stacking energy: -92.661
Base-Backbone interact. energy: -0.533
local terms energy: -134.990256
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -30.571
flat angles C4'-P-C4' energy: -31.166
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -22.416
Dist. restrs. and SS energy: 15.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -323.609986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.609986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.345538 (E_RNA)
where:
Base-Base interactions energy: -201.011
where: short stacking energy: -83.648
Base-Backbone interact. energy: 0.724
local terms energy: -136.058219
where:
bonds (distance) C4'-P energy: -30.004
bonds (distance) P-C4' energy: -31.732
flat angles C4'-P-C4' energy: -32.375
flat angles P-C4'-P energy: -18.809
tors. eta vs tors. theta energy: -23.138
Dist. restrs. and SS energy: 12.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -244.615965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.615965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.561409 (E_RNA)
where:
Base-Base interactions energy: -136.018
where: short stacking energy: -49.225
Base-Backbone interact. energy: -1.967
local terms energy: -117.576606
where:
bonds (distance) C4'-P energy: -26.461
bonds (distance) P-C4' energy: -35.084
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -19.279
tors. eta vs tors. theta energy: -10.135
Dist. restrs. and SS energy: 10.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -173.516002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.516002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.903043 (E_RNA)
where:
Base-Base interactions energy: -92.672
where: short stacking energy: -35.274
Base-Backbone interact. energy: -0.876
local terms energy: -94.389507
where:
bonds (distance) C4'-P energy: -23.237
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -25.891
flat angles P-C4'-P energy: -19.270
tors. eta vs tors. theta energy: 0.309
Dist. restrs. and SS energy: 14.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -133.339822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.339822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.900933 (E_RNA)
where:
Base-Base interactions energy: -68.960
where: short stacking energy: -30.909
Base-Backbone interact. energy: 0.795
local terms energy: -83.735639
where:
bonds (distance) C4'-P energy: -16.827
bonds (distance) P-C4' energy: -36.928
flat angles C4'-P-C4' energy: -24.678
flat angles P-C4'-P energy: -15.612
tors. eta vs tors. theta energy: 10.309
Dist. restrs. and SS energy: 18.561 (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: 2
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -510.256178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.256178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.214622 (E_RNA)
where:
Base-Base interactions energy: -354.799
where: short stacking energy: -141.959
Base-Backbone interact. energy: 3.363
local terms energy: -165.778841
where:
bonds (distance) C4'-P energy: -31.536
bonds (distance) P-C4' energy: -31.018
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -31.138
tors. eta vs tors. theta energy: -41.655
Dist. restrs. and SS energy: 6.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -506.621430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.621430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.690231 (E_RNA)
where:
Base-Base interactions energy: -347.514
where: short stacking energy: -153.710
Base-Backbone interact. energy: -1.527
local terms energy: -167.679940
where:
bonds (distance) C4'-P energy: -36.992
bonds (distance) P-C4' energy: -30.567
flat angles C4'-P-C4' energy: -36.525
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -45.777
Dist. restrs. and SS energy: 10.069 (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: 191
Temperature: 1.000000
Total energy: -445.347932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.347932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.077346 (E_RNA)
where:
Base-Base interactions energy: -298.883
where: short stacking energy: -133.097
Base-Backbone interact. energy: -1.132
local terms energy: -162.062280
where:
bonds (distance) C4'-P energy: -34.123
bonds (distance) P-C4' energy: -38.755
flat angles C4'-P-C4' energy: -26.318
flat angles P-C4'-P energy: -25.798
tors. eta vs tors. theta energy: -37.067
Dist. restrs. and SS energy: 16.729 (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: 1
=====================================
Write number: 191
Temperature: 1.050000
Total energy: -463.342054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.342054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.773021 (E_RNA)
where:
Base-Base interactions energy: -316.093
where: short stacking energy: -122.362
Base-Backbone interact. energy: -0.635
local terms energy: -159.044870
where:
bonds (distance) C4'-P energy: -18.860
bonds (distance) P-C4' energy: -36.839
flat angles C4'-P-C4' energy: -37.759
flat angles P-C4'-P energy: -25.657
tors. eta vs tors. theta energy: -39.931
Dist. restrs. and SS energy: 12.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -400.936485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.936485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.721288 (E_RNA)
where:
Base-Base interactions energy: -275.210
where: short stacking energy: -116.668
Base-Backbone interact. energy: -0.571
local terms energy: -137.964039
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -23.636
flat angles C4'-P-C4' energy: -33.446
flat angles P-C4'-P energy: -20.511
tors. eta vs tors. theta energy: -31.368
Dist. restrs. and SS energy: 12.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -321.980306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.980306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.466809 (E_RNA)
where:
Base-Base interactions energy: -218.352
where: short stacking energy: -101.476
Base-Backbone interact. energy: 0.158
local terms energy: -118.272539
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -24.767
flat angles C4'-P-C4' energy: -23.965
flat angles P-C4'-P energy: -23.906
tors. eta vs tors. theta energy: -17.770
Dist. restrs. and SS energy: 14.487 (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: 4
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -299.880353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.880353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.412822 (E_RNA)
where:
Base-Base interactions energy: -175.112
where: short stacking energy: -91.016
Base-Backbone interact. energy: -1.652
local terms energy: -131.649129
where:
bonds (distance) C4'-P energy: -35.486
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -31.104
flat angles P-C4'-P energy: -9.356
tors. eta vs tors. theta energy: -27.102
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: 5
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -189.049137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.049137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.699401 (E_RNA)
where:
Base-Base interactions energy: -98.903
where: short stacking energy: -58.594
Base-Backbone interact. energy: -0.461
local terms energy: -103.335594
where:
bonds (distance) C4'-P energy: -23.070
bonds (distance) P-C4' energy: -34.804
flat angles C4'-P-C4' energy: -23.331
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -1.824
Dist. restrs. and SS energy: 13.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -151.993516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.993516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.292744 (E_RNA)
where:
Base-Base interactions energy: -76.791
where: short stacking energy: -50.867
Base-Backbone interact. energy: -1.715
local terms energy: -90.786404
where:
bonds (distance) C4'-P energy: -28.683
bonds (distance) P-C4' energy: -22.148
flat angles C4'-P-C4' energy: -22.724
flat angles P-C4'-P energy: -12.357
tors. eta vs tors. theta energy: -4.876
Dist. restrs. and SS energy: 17.299 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 191
Temperature: 1.350000
Total energy: -144.998101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.998101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.054360 (E_RNA)
where:
Base-Base interactions energy: -69.367
where: short stacking energy: -39.698
Base-Backbone interact. energy: -0.401
local terms energy: -86.286769
where:
bonds (distance) C4'-P energy: -29.987
bonds (distance) P-C4' energy: -26.713
flat angles C4'-P-C4' energy: -23.507
flat angles P-C4'-P energy: -14.792
tors. eta vs tors. theta energy: 8.712
Dist. restrs. and SS energy: 11.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -520.986689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.986689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.299575 (E_RNA)
where:
Base-Base interactions energy: -361.634
where: short stacking energy: -141.116
Base-Backbone interact. energy: 2.663
local terms energy: -168.328294
where:
bonds (distance) C4'-P energy: -32.020
bonds (distance) P-C4' energy: -35.493
flat angles C4'-P-C4' energy: -34.615
flat angles P-C4'-P energy: -27.915
tors. eta vs tors. theta energy: -38.285
Dist. restrs. and SS energy: 6.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -510.665256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.665256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.939689 (E_RNA)
where:
Base-Base interactions energy: -359.119
where: short stacking energy: -149.894
Base-Backbone interact. energy: -1.780
local terms energy: -158.040784
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -33.602
flat angles C4'-P-C4' energy: -31.335
flat angles P-C4'-P energy: -18.229
tors. eta vs tors. theta energy: -43.497
Dist. restrs. and SS energy: 8.274 (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: 1
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -453.086860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.086860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.929649 (E_RNA)
where:
Base-Base interactions energy: -301.090
where: short stacking energy: -121.968
Base-Backbone interact. energy: -2.261
local terms energy: -156.578539
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -34.531
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -42.020
Dist. restrs. and SS energy: 6.843 (S_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: 1.050000
Total energy: -458.926368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.926368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.534409 (E_RNA)
where:
Base-Base interactions energy: -310.228
where: short stacking energy: -141.300
Base-Backbone interact. energy: -0.227
local terms energy: -165.836586
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -38.175
flat angles P-C4'-P energy: -25.718
tors. eta vs tors. theta energy: -45.601
Dist. restrs. and SS energy: 15.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.758 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -386.784496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.784496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.937414 (E_RNA)
where:
Base-Base interactions energy: -249.538
where: short stacking energy: -103.514
Base-Backbone interact. energy: -0.796
local terms energy: -155.602420
where:
bonds (distance) C4'-P energy: -30.438
bonds (distance) P-C4' energy: -29.038
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -21.574
tors. eta vs tors. theta energy: -38.769
Dist. restrs. and SS energy: 19.153 (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: 9
=====================================
Write number: 192
Temperature: 1.150000
Total energy: -329.287079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.287079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.327985 (E_RNA)
where:
Base-Base interactions energy: -225.270
where: short stacking energy: -90.202
Base-Backbone interact. energy: -1.475
local terms energy: -117.582379
where:
bonds (distance) C4'-P energy: -28.720
bonds (distance) P-C4' energy: -36.384
flat angles C4'-P-C4' energy: -31.455
flat angles P-C4'-P energy: -7.279
tors. eta vs tors. theta energy: -13.745
Dist. restrs. and SS energy: 15.041 (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: 5
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -236.803920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.803920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.185328 (E_RNA)
where:
Base-Base interactions energy: -139.048
where: short stacking energy: -74.390
Base-Backbone interact. energy: 1.441
local terms energy: -112.578712
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -30.994
flat angles C4'-P-C4' energy: -22.329
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -12.331
Dist. restrs. and SS energy: 13.381 (S_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: 192
Temperature: 1.250000
Total energy: -230.411974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.411974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.942415 (E_RNA)
where:
Base-Base interactions energy: -152.756
where: short stacking energy: -58.438
Base-Backbone interact. energy: -1.246
local terms energy: -86.056168
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -30.876
flat angles C4'-P-C4' energy: -13.179
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -2.272
Dist. restrs. and SS energy: 9.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 192
Temperature: 1.300000
Total energy: -171.155531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.155531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.760409 (E_RNA)
where:
Base-Base interactions energy: -93.818
where: short stacking energy: -44.464
Base-Backbone interact. energy: -0.450
local terms energy: -87.491539
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -24.264
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -15.798
tors. eta vs tors. theta energy: 4.347
Dist. restrs. and SS energy: 10.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -146.247789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.247789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.751283 (E_RNA)
where:
Base-Base interactions energy: -64.732
where: short stacking energy: -51.484
Base-Backbone interact. energy: 1.570
local terms energy: -99.589623
where:
bonds (distance) C4'-P energy: -30.149
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -24.170
flat angles P-C4'-P energy: -13.652
tors. eta vs tors. theta energy: -1.838
Dist. restrs. and SS energy: 16.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -520.355667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.355667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.869400 (E_RNA)
where:
Base-Base interactions energy: -359.065
where: short stacking energy: -140.306
Base-Backbone interact. energy: -2.055
local terms energy: -169.749869
where:
bonds (distance) C4'-P energy: -29.557
bonds (distance) P-C4' energy: -34.972
flat angles C4'-P-C4' energy: -37.246
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -43.781
Dist. restrs. and SS energy: 10.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -509.463254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.463254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.297788 (E_RNA)
where:
Base-Base interactions energy: -355.053
where: short stacking energy: -127.863
Base-Backbone interact. energy: -2.101
local terms energy: -163.143972
where:
bonds (distance) C4'-P energy: -34.625
bonds (distance) P-C4' energy: -31.517
flat angles C4'-P-C4' energy: -32.495
flat angles P-C4'-P energy: -23.003
tors. eta vs tors. theta energy: -41.504
Dist. restrs. and SS energy: 10.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -446.329269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.329269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.234773 (E_RNA)
where:
Base-Base interactions energy: -299.571
where: short stacking energy: -119.993
Base-Backbone interact. energy: -2.187
local terms energy: -154.476155
where:
bonds (distance) C4'-P energy: -27.757
bonds (distance) P-C4' energy: -34.922
flat angles C4'-P-C4' energy: -37.598
flat angles P-C4'-P energy: -16.966
tors. eta vs tors. theta energy: -37.232
Dist. restrs. and SS energy: 9.906 (S_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: 1.050000
Total energy: -448.640170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.640170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.276275 (E_RNA)
where:
Base-Base interactions energy: -321.340
where: short stacking energy: -145.944
Base-Backbone interact. energy: 0.014
local terms energy: -147.437596
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -21.900
flat angles C4'-P-C4' energy: -24.815
flat angles P-C4'-P energy: -23.743
tors. eta vs tors. theta energy: -45.713
Dist. restrs. and SS energy: 17.636 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.487 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -397.991397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.991397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.614439 (E_RNA)
where:
Base-Base interactions energy: -280.431
where: short stacking energy: -109.295
Base-Backbone interact. energy: 1.452
local terms energy: -135.635700
where:
bonds (distance) C4'-P energy: -19.157
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -35.479
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -27.286
Dist. restrs. and SS energy: 16.623 (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: 9
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -346.658101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.658101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.477002 (E_RNA)
where:
Base-Base interactions energy: -218.550
where: short stacking energy: -96.094
Base-Backbone interact. energy: -0.290
local terms energy: -140.637046
where:
bonds (distance) C4'-P energy: -29.863
bonds (distance) P-C4' energy: -41.506
flat angles C4'-P-C4' energy: -25.097
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -24.767
Dist. restrs. and SS energy: 12.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -232.799240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.799240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.640444 (E_RNA)
where:
Base-Base interactions energy: -122.916
where: short stacking energy: -66.658
Base-Backbone interact. energy: -0.952
local terms energy: -122.772419
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -38.854
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -6.858
tors. eta vs tors. theta energy: -20.754
Dist. restrs. and SS energy: 13.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -257.575346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.575346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.737231 (E_RNA)
where:
Base-Base interactions energy: -147.012
where: short stacking energy: -68.489
Base-Backbone interact. energy: -1.908
local terms energy: -122.816900
where:
bonds (distance) C4'-P energy: -29.614
bonds (distance) P-C4' energy: -24.829
flat angles C4'-P-C4' energy: -37.929
flat angles P-C4'-P energy: -14.945
tors. eta vs tors. theta energy: -15.499
Dist. restrs. and SS energy: 14.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 193
Temperature: 1.300000
Total energy: -153.020343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.020343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.275524 (E_RNA)
where:
Base-Base interactions energy: -75.944
where: short stacking energy: -40.678
Base-Backbone interact. energy: -1.594
local terms energy: -89.737919
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -22.355
flat angles C4'-P-C4' energy: -23.323
flat angles P-C4'-P energy: -23.766
tors. eta vs tors. theta energy: 9.639
Dist. restrs. and SS energy: 14.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 193
Temperature: 1.350000
Total energy: -139.987797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.987797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.014940 (E_RNA)
where:
Base-Base interactions energy: -74.196
where: short stacking energy: -30.396
Base-Backbone interact. energy: 1.909
local terms energy: -87.728293
where:
bonds (distance) C4'-P energy: -27.446
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -26.476
flat angles P-C4'-P energy: -15.855
tors. eta vs tors. theta energy: 12.836
Dist. restrs. and SS energy: 20.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -526.868221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.868221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.256645 (E_RNA)
where:
Base-Base interactions energy: -365.101
where: short stacking energy: -141.477
Base-Backbone interact. energy: -1.736
local terms energy: -169.419503
where:
bonds (distance) C4'-P energy: -39.295
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -38.914
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -36.856
Dist. restrs. and SS energy: 9.388 (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: 3
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -493.414281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.414281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.489780 (E_RNA)
where:
Base-Base interactions energy: -350.298
where: short stacking energy: -146.043
Base-Backbone interact. energy: 2.043
local terms energy: -155.234617
where:
bonds (distance) C4'-P energy: -34.398
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -31.624
flat angles P-C4'-P energy: -17.212
tors. eta vs tors. theta energy: -43.276
Dist. restrs. and SS energy: 10.075 (S_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: 194
Temperature: 1.000000
Total energy: -458.331151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.331151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.646022 (E_RNA)
where:
Base-Base interactions energy: -315.402
where: short stacking energy: -118.682
Base-Backbone interact. energy: 1.160
local terms energy: -155.404378
where:
bonds (distance) C4'-P energy: -32.698
bonds (distance) P-C4' energy: -36.517
flat angles C4'-P-C4' energy: -31.540
flat angles P-C4'-P energy: -24.083
tors. eta vs tors. theta energy: -30.566
Dist. restrs. and SS energy: 11.315 (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: 7
=====================================
Write number: 194
Temperature: 1.050000
Total energy: -438.164088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.164088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.320172 (E_RNA)
where:
Base-Base interactions energy: -297.739
where: short stacking energy: -130.767
Base-Backbone interact. energy: -1.522
local terms energy: -156.059089
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -30.599
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -20.525
tors. eta vs tors. theta energy: -43.230
Dist. restrs. and SS energy: 17.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -386.405105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.405105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.920302 (E_RNA)
where:
Base-Base interactions energy: -254.753
where: short stacking energy: -123.332
Base-Backbone interact. energy: -0.758
local terms energy: -145.409151
where:
bonds (distance) C4'-P energy: -35.394
bonds (distance) P-C4' energy: -30.760
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -17.615
tors. eta vs tors. theta energy: -34.539
Dist. restrs. and SS energy: 14.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -340.188254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.188254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.775978 (E_RNA)
where:
Base-Base interactions energy: -212.895
where: short stacking energy: -108.308
Base-Backbone interact. energy: 1.533
local terms energy: -146.414163
where:
bonds (distance) C4'-P energy: -26.556
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -31.343
flat angles P-C4'-P energy: -21.854
tors. eta vs tors. theta energy: -32.394
Dist. restrs. and SS energy: 17.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -286.565545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.565545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.712758 (E_RNA)
where:
Base-Base interactions energy: -170.771
where: short stacking energy: -75.449
Base-Backbone interact. energy: -1.368
local terms energy: -126.681320
where:
bonds (distance) C4'-P energy: -31.766
bonds (distance) P-C4' energy: -30.076
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -22.104
tors. eta vs tors. theta energy: -14.394
Dist. restrs. and SS energy: 11.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -232.530718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.530718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.492729 (E_RNA)
where:
Base-Base interactions energy: -126.651
where: short stacking energy: -68.395
Base-Backbone interact. energy: -2.119
local terms energy: -113.722530
where:
bonds (distance) C4'-P energy: -24.610
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -26.028
flat angles P-C4'-P energy: -17.945
tors. eta vs tors. theta energy: -13.022
Dist. restrs. and SS energy: 9.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -144.330905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.330905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.816422 (E_RNA)
where:
Base-Base interactions energy: -72.413
where: short stacking energy: -43.582
Base-Backbone interact. energy: -0.423
local terms energy: -91.980528
where:
bonds (distance) C4'-P energy: -34.824
bonds (distance) P-C4' energy: -28.163
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -8.580
tors. eta vs tors. theta energy: 4.008
Dist. restrs. and SS energy: 20.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -140.853978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.853978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.235794 (E_RNA)
where:
Base-Base interactions energy: -67.646
where: short stacking energy: -53.277
Base-Backbone interact. energy: -1.389
local terms energy: -89.200883
where:
bonds (distance) C4'-P energy: -25.503
bonds (distance) P-C4' energy: -20.632
flat angles C4'-P-C4' energy: -21.261
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -5.656
Dist. restrs. and SS energy: 17.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -514.184301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.184301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.539460 (E_RNA)
where:
Base-Base interactions energy: -361.873
where: short stacking energy: -129.176
Base-Backbone interact. energy: 0.524
local terms energy: -161.191098
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -39.893
flat angles C4'-P-C4' energy: -34.304
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -37.664
Dist. restrs. and SS energy: 8.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -475.009623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.009623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.826054 (E_RNA)
where:
Base-Base interactions energy: -332.247
where: short stacking energy: -148.272
Base-Backbone interact. energy: -1.078
local terms energy: -150.501521
where:
bonds (distance) C4'-P energy: -26.835
bonds (distance) P-C4' energy: -35.532
flat angles C4'-P-C4' energy: -30.428
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -35.781
Dist. restrs. and SS energy: 8.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -456.640049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.659208 (E_RNA)
where:
Base-Base interactions energy: -298.353
where: short stacking energy: -133.284
Base-Backbone interact. energy: -1.966
local terms energy: -165.339897
where:
bonds (distance) C4'-P energy: -31.263
bonds (distance) P-C4' energy: -30.098
flat angles C4'-P-C4' energy: -37.659
flat angles P-C4'-P energy: -23.859
tors. eta vs tors. theta energy: -42.462
Dist. restrs. and SS energy: 9.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -413.796205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.796205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.668952 (E_RNA)
where:
Base-Base interactions energy: -282.994
where: short stacking energy: -122.517
Base-Backbone interact. energy: -1.390
local terms energy: -145.285657
where:
bonds (distance) C4'-P energy: -32.539
bonds (distance) P-C4' energy: -31.395
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -14.559
tors. eta vs tors. theta energy: -37.987
Dist. restrs. and SS energy: 15.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -434.249018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.249018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.609042 (E_RNA)
where:
Base-Base interactions energy: -292.253
where: short stacking energy: -138.291
Base-Backbone interact. energy: 0.025
local terms energy: -156.381413
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -39.310
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -39.268
Dist. restrs. and SS energy: 14.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -342.978284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.978284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.476988 (E_RNA)
where:
Base-Base interactions energy: -227.416
where: short stacking energy: -103.854
Base-Backbone interact. energy: -0.364
local terms energy: -126.697067
where:
bonds (distance) C4'-P energy: -31.490
bonds (distance) P-C4' energy: -31.443
flat angles C4'-P-C4' energy: -22.497
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -20.835
Dist. restrs. and SS energy: 11.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -317.449401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.449401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.713604 (E_RNA)
where:
Base-Base interactions energy: -190.673
where: short stacking energy: -99.409
Base-Backbone interact. energy: 0.150
local terms energy: -140.190512
where:
bonds (distance) C4'-P energy: -38.559
bonds (distance) P-C4' energy: -26.511
flat angles C4'-P-C4' energy: -32.396
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -21.326
Dist. restrs. and SS energy: 13.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -161.125665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.125665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.407494 (E_RNA)
where:
Base-Base interactions energy: -76.452
where: short stacking energy: -65.217
Base-Backbone interact. energy: -0.149
local terms energy: -103.806103
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -27.641
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -17.609
tors. eta vs tors. theta energy: -14.208
Dist. restrs. and SS energy: 19.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 195
Temperature: 1.300000
Total energy: -212.804804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.804804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.885834 (E_RNA)
where:
Base-Base interactions energy: -143.965
where: short stacking energy: -60.708
Base-Backbone interact. energy: -2.000
local terms energy: -83.921036
where:
bonds (distance) C4'-P energy: -25.388
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -21.651
flat angles P-C4'-P energy: -8.352
tors. eta vs tors. theta energy: -1.556
Dist. restrs. and SS energy: 17.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -132.408709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.408709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.943302 (E_RNA)
where:
Base-Base interactions energy: -53.958
where: short stacking energy: -26.695
Base-Backbone interact. energy: -0.628
local terms energy: -98.357708
where:
bonds (distance) C4'-P energy: -34.606
bonds (distance) P-C4' energy: -33.411
flat angles C4'-P-C4' energy: -28.371
flat angles P-C4'-P energy: -9.549
tors. eta vs tors. theta energy: 7.579
Dist. restrs. and SS energy: 20.535 (S_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: 196
Temperature: 0.900000
Total energy: -511.567882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.567882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.555204 (E_RNA)
where:
Base-Base interactions energy: -355.017
where: short stacking energy: -139.851
Base-Backbone interact. energy: -1.434
local terms energy: -162.104455
where:
bonds (distance) C4'-P energy: -32.962
bonds (distance) P-C4' energy: -34.031
flat angles C4'-P-C4' energy: -38.459
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -34.181
Dist. restrs. and SS energy: 6.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -490.869626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.869626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.078502 (E_RNA)
where:
Base-Base interactions energy: -346.124
where: short stacking energy: -138.119
Base-Backbone interact. energy: -1.002
local terms energy: -153.951987
where:
bonds (distance) C4'-P energy: -36.206
bonds (distance) P-C4' energy: -36.147
flat angles C4'-P-C4' energy: -24.738
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -37.172
Dist. restrs. and SS energy: 10.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -433.608037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.608037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.873462 (E_RNA)
where:
Base-Base interactions energy: -284.708
where: short stacking energy: -119.412
Base-Backbone interact. energy: -1.629
local terms energy: -162.536835
where:
bonds (distance) C4'-P energy: -28.022
bonds (distance) P-C4' energy: -33.204
flat angles C4'-P-C4' energy: -35.025
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -40.696
Dist. restrs. and SS energy: 15.265 (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: 1
=====================================
Write number: 196
Temperature: 1.050000
Total energy: -448.107931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.107931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.535644 (E_RNA)
where:
Base-Base interactions energy: -300.465
where: short stacking energy: -127.433
Base-Backbone interact. energy: -1.084
local terms energy: -154.726324
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -28.253
flat angles C4'-P-C4' energy: -31.262
flat angles P-C4'-P energy: -25.267
tors. eta vs tors. theta energy: -40.475
Dist. restrs. and SS energy: 7.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.740 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -419.506968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.506968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.955253 (E_RNA)
where:
Base-Base interactions energy: -290.442
where: short stacking energy: -123.323
Base-Backbone interact. energy: -0.325
local terms energy: -149.187855
where:
bonds (distance) C4'-P energy: -34.221
bonds (distance) P-C4' energy: -27.536
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -38.177
Dist. restrs. and SS energy: 20.448 (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: 9
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -331.596934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.596934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.010024 (E_RNA)
where:
Base-Base interactions energy: -206.572
where: short stacking energy: -96.668
Base-Backbone interact. energy: -0.716
local terms energy: -138.721849
where:
bonds (distance) C4'-P energy: -28.987
bonds (distance) P-C4' energy: -35.869
flat angles C4'-P-C4' energy: -33.518
flat angles P-C4'-P energy: -16.434
tors. eta vs tors. theta energy: -23.914
Dist. restrs. and SS energy: 14.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -322.734597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.734597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.717875 (E_RNA)
where:
Base-Base interactions energy: -209.656
where: short stacking energy: -101.420
Base-Backbone interact. energy: -0.521
local terms energy: -128.540006
where:
bonds (distance) C4'-P energy: -27.708
bonds (distance) P-C4' energy: -23.635
flat angles C4'-P-C4' energy: -33.083
flat angles P-C4'-P energy: -19.050
tors. eta vs tors. theta energy: -25.064
Dist. restrs. and SS energy: 15.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 196
Temperature: 1.250000
Total energy: -157.558379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.558379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.749882 (E_RNA)
where:
Base-Base interactions energy: -60.501
where: short stacking energy: -41.025
Base-Backbone interact. energy: -0.633
local terms energy: -108.615885
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -32.408
flat angles C4'-P-C4' energy: -28.705
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -5.428
Dist. restrs. and SS energy: 12.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 196
Temperature: 1.300000
Total energy: -240.007962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.007962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.667986 (E_RNA)
where:
Base-Base interactions energy: -125.897
where: short stacking energy: -69.850
Base-Backbone interact. energy: 0.155
local terms energy: -122.926608
where:
bonds (distance) C4'-P energy: -25.687
bonds (distance) P-C4' energy: -33.472
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -14.267
Dist. restrs. and SS energy: 8.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -142.077203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.077203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.589305 (E_RNA)
where:
Base-Base interactions energy: -66.073
where: short stacking energy: -48.015
Base-Backbone interact. energy: -0.939
local terms energy: -94.021963
where:
bonds (distance) C4'-P energy: -24.523
bonds (distance) P-C4' energy: -24.540
flat angles C4'-P-C4' energy: -22.245
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: -4.289
Dist. restrs. and SS energy: 18.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -489.420877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.420877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.575702 (E_RNA)
where:
Base-Base interactions energy: -343.044
where: short stacking energy: -115.434
Base-Backbone interact. energy: -1.474
local terms energy: -153.058255
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -36.351
flat angles C4'-P-C4' energy: -34.082
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -34.027
Dist. restrs. and SS energy: 8.155 (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: 3
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -496.724734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.724734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.009562 (E_RNA)
where:
Base-Base interactions energy: -347.449
where: short stacking energy: -143.662
Base-Backbone interact. energy: -2.287
local terms energy: -158.904573
where:
bonds (distance) C4'-P energy: -30.505
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -34.541
flat angles P-C4'-P energy: -23.805
tors. eta vs tors. theta energy: -42.339
Dist. restrs. and SS energy: 11.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -441.318153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.318153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.292318 (E_RNA)
where:
Base-Base interactions energy: -299.982
where: short stacking energy: -141.503
Base-Backbone interact. energy: -1.109
local terms energy: -156.201558
where:
bonds (distance) C4'-P energy: -30.831
bonds (distance) P-C4' energy: -27.722
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -21.657
tors. eta vs tors. theta energy: -42.157
Dist. restrs. and SS energy: 15.974 (S_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: 197
Temperature: 1.050000
Total energy: -439.621538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.621538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.505894 (E_RNA)
where:
Base-Base interactions energy: -301.713
where: short stacking energy: -139.939
Base-Backbone interact. energy: -0.609
local terms energy: -152.183611
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -24.523
flat angles C4'-P-C4' energy: -36.548
flat angles P-C4'-P energy: -20.412
tors. eta vs tors. theta energy: -39.278
Dist. restrs. and SS energy: 14.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -391.574506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.574506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.402262 (E_RNA)
where:
Base-Base interactions energy: -260.155
where: short stacking energy: -93.804
Base-Backbone interact. energy: -1.443
local terms energy: -139.804156
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -34.155
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -26.365
Dist. restrs. and SS energy: 9.828 (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: 9
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -344.913236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.913236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.224165 (E_RNA)
where:
Base-Base interactions energy: -225.507
where: short stacking energy: -91.537
Base-Backbone interact. energy: -0.599
local terms energy: -130.118425
where:
bonds (distance) C4'-P energy: -23.475
bonds (distance) P-C4' energy: -32.457
flat angles C4'-P-C4' energy: -27.362
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -27.612
Dist. restrs. and SS energy: 11.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -254.687232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.687232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.488814 (E_RNA)
where:
Base-Base interactions energy: -153.124
where: short stacking energy: -77.368
Base-Backbone interact. energy: 0.540
local terms energy: -119.904814
where:
bonds (distance) C4'-P energy: -26.275
bonds (distance) P-C4' energy: -32.381
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -16.054
tors. eta vs tors. theta energy: -12.583
Dist. restrs. and SS energy: 17.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -219.628561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.628561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.994482 (E_RNA)
where:
Base-Base interactions energy: -120.638
where: short stacking energy: -61.433
Base-Backbone interact. energy: 1.153
local terms energy: -115.509204
where:
bonds (distance) C4'-P energy: -28.870
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -31.097
flat angles P-C4'-P energy: -13.149
tors. eta vs tors. theta energy: -11.073
Dist. restrs. and SS energy: 15.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -140.451069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.451069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.142519 (E_RNA)
where:
Base-Base interactions energy: -65.151
where: short stacking energy: -42.730
Base-Backbone interact. energy: -1.366
local terms energy: -91.625310
where:
bonds (distance) C4'-P energy: -19.470
bonds (distance) P-C4' energy: -24.275
flat angles C4'-P-C4' energy: -26.932
flat angles P-C4'-P energy: -21.526
tors. eta vs tors. theta energy: 0.577
Dist. restrs. and SS energy: 17.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 197
Temperature: 1.350000
Total energy: -150.678555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.678555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.274124 (E_RNA)
where:
Base-Base interactions energy: -74.715
where: short stacking energy: -38.197
Base-Backbone interact. energy: -1.903
local terms energy: -88.655400
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -21.152
flat angles P-C4'-P energy: -14.184
tors. eta vs tors. theta energy: -1.530
Dist. restrs. and SS energy: 14.596 (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: 3
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -499.844692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.844692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.884925 (E_RNA)
where:
Base-Base interactions energy: -347.502
where: short stacking energy: -133.228
Base-Backbone interact. energy: -1.126
local terms energy: -161.270009
where:
bonds (distance) C4'-P energy: -31.455
bonds (distance) P-C4' energy: -32.353
flat angles C4'-P-C4' energy: -32.941
flat angles P-C4'-P energy: -24.046
tors. eta vs tors. theta energy: -40.474
Dist. restrs. and SS energy: 10.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 198
Temperature: 0.950000
Total energy: -493.208183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.208183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.076350 (E_RNA)
where:
Base-Base interactions energy: -348.998
where: short stacking energy: -127.772
Base-Backbone interact. energy: 0.500
local terms energy: -153.578534
where:
bonds (distance) C4'-P energy: -34.641
bonds (distance) P-C4' energy: -37.295
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -38.487
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: 3, replica: 10
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -448.285625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.285625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.209127 (E_RNA)
where:
Base-Base interactions energy: -310.380
where: short stacking energy: -132.731
Base-Backbone interact. energy: 0.518
local terms energy: -157.037551
where:
bonds (distance) C4'-P energy: -27.167
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -33.962
flat angles P-C4'-P energy: -27.123
tors. eta vs tors. theta energy: -36.995
Dist. restrs. and SS energy: 17.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -413.610546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.610546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.268499 (E_RNA)
where:
Base-Base interactions energy: -275.897
where: short stacking energy: -113.087
Base-Backbone interact. energy: -0.484
local terms energy: -150.887142
where:
bonds (distance) C4'-P energy: -33.413
bonds (distance) P-C4' energy: -34.647
flat angles C4'-P-C4' energy: -34.068
flat angles P-C4'-P energy: -16.715
tors. eta vs tors. theta energy: -32.045
Dist. restrs. and SS energy: 13.658 (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: 1
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -416.347944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.347944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.847170 (E_RNA)
where:
Base-Base interactions energy: -282.889
where: short stacking energy: -108.528
Base-Backbone interact. energy: -0.143
local terms energy: -146.814423
where:
bonds (distance) C4'-P energy: -32.989
bonds (distance) P-C4' energy: -27.277
flat angles C4'-P-C4' energy: -27.598
flat angles P-C4'-P energy: -22.177
tors. eta vs tors. theta energy: -36.774
Dist. restrs. and SS energy: 13.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 198
Temperature: 1.150000
Total energy: -334.185328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.185328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.062010 (E_RNA)
where:
Base-Base interactions energy: -195.251
where: short stacking energy: -85.507
Base-Backbone interact. energy: -1.039
local terms energy: -149.772791
where:
bonds (distance) C4'-P energy: -30.350
bonds (distance) P-C4' energy: -36.730
flat angles C4'-P-C4' energy: -33.684
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -29.502
Dist. restrs. and SS energy: 11.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 198
Temperature: 1.200000
Total energy: -289.816054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.816054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.616585 (E_RNA)
where:
Base-Base interactions energy: -184.661
where: short stacking energy: -81.148
Base-Backbone interact. energy: -0.247
local terms energy: -118.708811
where:
bonds (distance) C4'-P energy: -32.753
bonds (distance) P-C4' energy: -23.467
flat angles C4'-P-C4' energy: -23.485
flat angles P-C4'-P energy: -17.385
tors. eta vs tors. theta energy: -21.619
Dist. restrs. and SS energy: 13.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -233.270655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.270655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.552946 (E_RNA)
where:
Base-Base interactions energy: -135.425
where: short stacking energy: -68.684
Base-Backbone interact. energy: -0.772
local terms energy: -113.355750
where:
bonds (distance) C4'-P energy: -24.116
bonds (distance) P-C4' energy: -30.331
flat angles C4'-P-C4' energy: -28.113
flat angles P-C4'-P energy: -13.020
tors. eta vs tors. theta energy: -17.776
Dist. restrs. and SS energy: 16.282 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -145.595156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.595156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.669774 (E_RNA)
where:
Base-Base interactions energy: -57.878
where: short stacking energy: -43.383
Base-Backbone interact. energy: -2.028
local terms energy: -103.763567
where:
bonds (distance) C4'-P energy: -26.827
bonds (distance) P-C4' energy: -35.520
flat angles C4'-P-C4' energy: -21.068
flat angles P-C4'-P energy: -16.651
tors. eta vs tors. theta energy: -3.697
Dist. restrs. and SS energy: 18.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -155.473377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.473377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.580405 (E_RNA)
where:
Base-Base interactions energy: -79.932
where: short stacking energy: -58.447
Base-Backbone interact. energy: 2.206
local terms energy: -95.585491
where:
bonds (distance) C4'-P energy: -21.588
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -15.485
tors. eta vs tors. theta energy: -1.028
Dist. restrs. and SS energy: 14.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.731 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -514.682923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.682923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.594508 (E_RNA)
where:
Base-Base interactions energy: -355.992
where: short stacking energy: -121.763
Base-Backbone interact. energy: -1.480
local terms energy: -168.122357
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -37.997
flat angles C4'-P-C4' energy: -37.865
flat angles P-C4'-P energy: -27.216
tors. eta vs tors. theta energy: -36.311
Dist. restrs. and SS energy: 10.912 (S_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: 199
Temperature: 0.950000
Total energy: -489.764376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.764376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.957602 (E_RNA)
where:
Base-Base interactions energy: -346.626
where: short stacking energy: -134.335
Base-Backbone interact. energy: 0.876
local terms energy: -151.207047
where:
bonds (distance) C4'-P energy: -34.596
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -37.994
flat angles P-C4'-P energy: -18.362
tors. eta vs tors. theta energy: -31.708
Dist. restrs. and SS energy: 7.193 (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: 10
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -435.971572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.971572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.384428 (E_RNA)
where:
Base-Base interactions energy: -302.811
where: short stacking energy: -108.800
Base-Backbone interact. energy: 0.726
local terms energy: -152.299375
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -38.175
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -20.183
tors. eta vs tors. theta energy: -37.203
Dist. restrs. and SS energy: 18.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -407.801168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.801168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.407823 (E_RNA)
where:
Base-Base interactions energy: -266.624
where: short stacking energy: -102.796
Base-Backbone interact. energy: -0.541
local terms energy: -153.242574
where:
bonds (distance) C4'-P energy: -34.640
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -31.976
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -34.762
Dist. restrs. and SS energy: 12.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -375.703671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.703671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.680109 (E_RNA)
where:
Base-Base interactions energy: -247.653
where: short stacking energy: -107.095
Base-Backbone interact. energy: 2.342
local terms energy: -146.368439
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -38.248
flat angles C4'-P-C4' energy: -30.429
flat angles P-C4'-P energy: -21.613
tors. eta vs tors. theta energy: -27.779
Dist. restrs. and SS energy: 15.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -295.919530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.919530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.247663 (E_RNA)
where:
Base-Base interactions energy: -174.301
where: short stacking energy: -93.594
Base-Backbone interact. energy: -0.702
local terms energy: -135.244348
where:
bonds (distance) C4'-P energy: -30.468
bonds (distance) P-C4' energy: -37.154
flat angles C4'-P-C4' energy: -24.141
flat angles P-C4'-P energy: -20.652
tors. eta vs tors. theta energy: -22.831
Dist. restrs. and SS energy: 14.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 199
Temperature: 1.200000
Total energy: -272.752371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.752371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.347874 (E_RNA)
where:
Base-Base interactions energy: -157.224
where: short stacking energy: -78.111
Base-Backbone interact. energy: -1.144
local terms energy: -123.979529
where:
bonds (distance) C4'-P energy: -28.216
bonds (distance) P-C4' energy: -30.795
flat angles C4'-P-C4' energy: -30.183
flat angles P-C4'-P energy: -17.494
tors. eta vs tors. theta energy: -17.291
Dist. restrs. and SS energy: 9.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -259.087301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.087301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.767628 (E_RNA)
where:
Base-Base interactions energy: -171.110
where: short stacking energy: -69.929
Base-Backbone interact. energy: -1.112
local terms energy: -99.545369
where:
bonds (distance) C4'-P energy: -23.863
bonds (distance) P-C4' energy: -24.402
flat angles C4'-P-C4' energy: -20.166
flat angles P-C4'-P energy: -20.721
tors. eta vs tors. theta energy: -10.394
Dist. restrs. and SS energy: 12.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 199
Temperature: 1.300000
Total energy: -149.043041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.043041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.267021 (E_RNA)
where:
Base-Base interactions energy: -62.809
where: short stacking energy: -48.854
Base-Backbone interact. energy: -1.330
local terms energy: -104.128175
where:
bonds (distance) C4'-P energy: -25.340
bonds (distance) P-C4' energy: -30.357
flat angles C4'-P-C4' energy: -30.935
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: 1.575
Dist. restrs. and SS energy: 19.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -137.374269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.374269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.009305 (E_RNA)
where:
Base-Base interactions energy: -62.151
where: short stacking energy: -38.181
Base-Backbone interact. energy: -0.664
local terms energy: -93.193703
where:
bonds (distance) C4'-P energy: -23.111
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -16.143
tors. eta vs tors. theta energy: 3.823
Dist. restrs. and SS energy: 18.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -525.898224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.898224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.227713 (E_RNA)
where:
Base-Base interactions energy: -376.920
where: short stacking energy: -129.557
Base-Backbone interact. energy: -1.326
local terms energy: -157.553483
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -34.486
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -23.839
tors. eta vs tors. theta energy: -41.548
Dist. restrs. and SS energy: 9.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -501.898332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.898332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.548373 (E_RNA)
where:
Base-Base interactions energy: -357.650
where: short stacking energy: -136.601
Base-Backbone interact. energy: -1.518
local terms energy: -148.380186
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -34.796
flat angles C4'-P-C4' energy: -26.784
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -39.788
Dist. restrs. and SS energy: 5.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -431.144773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.144773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.615345 (E_RNA)
where:
Base-Base interactions energy: -284.340
where: short stacking energy: -122.488
Base-Backbone interact. energy: -0.741
local terms energy: -162.755977
where:
bonds (distance) C4'-P energy: -36.652
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -37.717
flat angles P-C4'-P energy: -16.729
tors. eta vs tors. theta energy: -38.527
Dist. restrs. and SS energy: 16.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -427.002682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.002682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.117062 (E_RNA)
where:
Base-Base interactions energy: -298.898
where: short stacking energy: -115.803
Base-Backbone interact. energy: -2.456
local terms energy: -149.763676
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -33.433
flat angles C4'-P-C4' energy: -35.950
flat angles P-C4'-P energy: -19.703
tors. eta vs tors. theta energy: -26.434
Dist. restrs. and SS energy: 24.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -412.401275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.401275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.028115 (E_RNA)
where:
Base-Base interactions energy: -291.572
where: short stacking energy: -126.710
Base-Backbone interact. energy: -0.635
local terms energy: -130.822000
where:
bonds (distance) C4'-P energy: -23.444
bonds (distance) P-C4' energy: -27.323
flat angles C4'-P-C4' energy: -28.867
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -29.568
Dist. restrs. and SS energy: 10.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -346.003611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.003611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.320483 (E_RNA)
where:
Base-Base interactions energy: -234.532
where: short stacking energy: -98.979
Base-Backbone interact. energy: -3.280
local terms energy: -129.508583
where:
bonds (distance) C4'-P energy: -30.960
bonds (distance) P-C4' energy: -21.828
flat angles C4'-P-C4' energy: -27.513
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -28.525
Dist. restrs. and SS energy: 21.317 (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: 5
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -300.735371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.735371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.227721 (E_RNA)
where:
Base-Base interactions energy: -197.301
where: short stacking energy: -82.564
Base-Backbone interact. energy: 1.590
local terms energy: -122.516703
where:
bonds (distance) C4'-P energy: -24.950
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -28.969
flat angles P-C4'-P energy: -12.541
tors. eta vs tors. theta energy: -23.340
Dist. restrs. and SS energy: 17.492 (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: 4
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -239.379677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.379677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.025360 (E_RNA)
where:
Base-Base interactions energy: -135.706
where: short stacking energy: -69.688
Base-Backbone interact. energy: -1.564
local terms energy: -113.755191
where:
bonds (distance) C4'-P energy: -26.554
bonds (distance) P-C4' energy: -35.468
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -20.051
tors. eta vs tors. theta energy: -2.115
Dist. restrs. and SS energy: 11.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -151.751588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.751588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.572055 (E_RNA)
where:
Base-Base interactions energy: -50.297
where: short stacking energy: -45.691
Base-Backbone interact. energy: 0.255
local terms energy: -120.530167
where:
bonds (distance) C4'-P energy: -28.545
bonds (distance) P-C4' energy: -33.615
flat angles C4'-P-C4' energy: -22.382
flat angles P-C4'-P energy: -28.901
tors. eta vs tors. theta energy: -7.088
Dist. restrs. and SS energy: 18.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -125.773792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.773792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.298954 (E_RNA)
where:
Base-Base interactions energy: -52.752
where: short stacking energy: -34.776
Base-Backbone interact. energy: -0.850
local terms energy: -85.696689
where:
bonds (distance) C4'-P energy: -33.335
bonds (distance) P-C4' energy: -18.702
flat angles C4'-P-C4' energy: -18.047
flat angles P-C4'-P energy: -19.784
tors. eta vs tors. theta energy: 4.172
Dist. restrs. and SS energy: 13.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -519.946782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.946782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.106240 (E_RNA)
where:
Base-Base interactions energy: -368.088
where: short stacking energy: -131.843
Base-Backbone interact. energy: -0.955
local terms energy: -160.040916
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -36.759
flat angles C4'-P-C4' energy: -37.142
flat angles P-C4'-P energy: -15.953
tors. eta vs tors. theta energy: -43.420
Dist. restrs. and SS energy: 8.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -515.747972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.747972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.903503 (E_RNA)
where:
Base-Base interactions energy: -377.408
where: short stacking energy: -139.550
Base-Backbone interact. energy: -1.365
local terms energy: -144.130732
where:
bonds (distance) C4'-P energy: -21.356
bonds (distance) P-C4' energy: -35.668
flat angles C4'-P-C4' energy: -35.238
flat angles P-C4'-P energy: -13.139
tors. eta vs tors. theta energy: -38.729
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -446.612897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.612897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.139791 (E_RNA)
where:
Base-Base interactions energy: -291.345
where: short stacking energy: -139.703
Base-Backbone interact. energy: -0.734
local terms energy: -173.060993
where:
bonds (distance) C4'-P energy: -36.342
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -39.643
flat angles P-C4'-P energy: -23.033
tors. eta vs tors. theta energy: -41.019
Dist. restrs. and SS energy: 18.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -418.858912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.858912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.375497 (E_RNA)
where:
Base-Base interactions energy: -301.605
where: short stacking energy: -116.206
Base-Backbone interact. energy: 0.278
local terms energy: -138.049493
where:
bonds (distance) C4'-P energy: -22.757
bonds (distance) P-C4' energy: -32.682
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -18.838
tors. eta vs tors. theta energy: -30.454
Dist. restrs. and SS energy: 20.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -420.717833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.717833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.148781 (E_RNA)
where:
Base-Base interactions energy: -278.602
where: short stacking energy: -111.124
Base-Backbone interact. energy: -1.460
local terms energy: -151.086432
where:
bonds (distance) C4'-P energy: -32.183
bonds (distance) P-C4' energy: -33.394
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -26.298
tors. eta vs tors. theta energy: -28.493
Dist. restrs. and SS energy: 10.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -343.503856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.503856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.848392 (E_RNA)
where:
Base-Base interactions energy: -232.063
where: short stacking energy: -101.454
Base-Backbone interact. energy: -0.860
local terms energy: -130.924903
where:
bonds (distance) C4'-P energy: -22.347
bonds (distance) P-C4' energy: -30.125
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -24.675
Dist. restrs. and SS energy: 20.345 (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: 201
Temperature: 1.200000
Total energy: -300.428425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.428425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.486788 (E_RNA)
where:
Base-Base interactions energy: -194.495
where: short stacking energy: -97.995
Base-Backbone interact. energy: -4.018
local terms energy: -124.973176
where:
bonds (distance) C4'-P energy: -30.824
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -18.384
tors. eta vs tors. theta energy: -17.053
Dist. restrs. and SS energy: 23.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -268.457148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.457148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.059041 (E_RNA)
where:
Base-Base interactions energy: -161.115
where: short stacking energy: -79.741
Base-Backbone interact. energy: 0.589
local terms energy: -121.533414
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -35.127
flat angles C4'-P-C4' energy: -26.804
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -10.569
Dist. restrs. and SS energy: 13.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 201
Temperature: 1.300000
Total energy: -165.534134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.534134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.287033 (E_RNA)
where:
Base-Base interactions energy: -86.769
where: short stacking energy: -44.871
Base-Backbone interact. energy: 0.249
local terms energy: -93.767120
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -34.046
flat angles C4'-P-C4' energy: -27.045
flat angles P-C4'-P energy: -5.009
tors. eta vs tors. theta energy: -2.125
Dist. restrs. and SS energy: 14.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -123.667252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.667252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.798852 (E_RNA)
where:
Base-Base interactions energy: -39.538
where: short stacking energy: -35.112
Base-Backbone interact. energy: 3.420
local terms energy: -107.680625
where:
bonds (distance) C4'-P energy: -27.110
bonds (distance) P-C4' energy: -33.889
flat angles C4'-P-C4' energy: -26.609
flat angles P-C4'-P energy: -20.647
tors. eta vs tors. theta energy: 0.574
Dist. restrs. and SS energy: 20.132 (S_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: 202
Temperature: 0.900000
Total energy: -528.191733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.191733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.489702 (E_RNA)
where:
Base-Base interactions energy: -371.315
where: short stacking energy: -129.684
Base-Backbone interact. energy: -0.971
local terms energy: -163.203720
where:
bonds (distance) C4'-P energy: -33.816
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -33.233
flat angles P-C4'-P energy: -20.695
tors. eta vs tors. theta energy: -44.143
Dist. restrs. and SS energy: 7.298 (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: 3
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -511.144300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.144300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.881961 (E_RNA)
where:
Base-Base interactions energy: -359.267
where: short stacking energy: -133.022
Base-Backbone interact. energy: -0.671
local terms energy: -164.943458
where:
bonds (distance) C4'-P energy: -35.010
bonds (distance) P-C4' energy: -38.509
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -22.676
tors. eta vs tors. theta energy: -41.361
Dist. restrs. and SS energy: 13.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -417.794160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.794160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.100996 (E_RNA)
where:
Base-Base interactions energy: -295.573
where: short stacking energy: -124.448
Base-Backbone interact. energy: -0.318
local terms energy: -146.210174
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -28.599
flat angles C4'-P-C4' energy: -36.720
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -35.998
Dist. restrs. and SS energy: 24.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -413.194572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.194572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.742402 (E_RNA)
where:
Base-Base interactions energy: -270.529
where: short stacking energy: -114.212
Base-Backbone interact. energy: -0.818
local terms energy: -156.395260
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -26.890
flat angles C4'-P-C4' energy: -38.199
flat angles P-C4'-P energy: -23.235
tors. eta vs tors. theta energy: -38.424
Dist. restrs. and SS energy: 14.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -456.382083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.382083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.879064 (E_RNA)
where:
Base-Base interactions energy: -310.617
where: short stacking energy: -112.197
Base-Backbone interact. energy: 0.802
local terms energy: -154.064269
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -31.122
flat angles C4'-P-C4' energy: -33.721
flat angles P-C4'-P energy: -26.738
tors. eta vs tors. theta energy: -32.492
Dist. restrs. and SS energy: 7.497 (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: 9
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -356.645881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.645881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.396780 (E_RNA)
where:
Base-Base interactions energy: -229.243
where: short stacking energy: -107.736
Base-Backbone interact. energy: 0.829
local terms energy: -140.983206
where:
bonds (distance) C4'-P energy: -32.049
bonds (distance) P-C4' energy: -31.620
flat angles C4'-P-C4' energy: -36.137
flat angles P-C4'-P energy: -13.981
tors. eta vs tors. theta energy: -27.196
Dist. restrs. and SS energy: 12.751 (S_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: 202
Temperature: 1.200000
Total energy: -303.021575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.021575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.701656 (E_RNA)
where:
Base-Base interactions energy: -201.210
where: short stacking energy: -85.698
Base-Backbone interact. energy: 2.964
local terms energy: -120.456468
where:
bonds (distance) C4'-P energy: -20.428
bonds (distance) P-C4' energy: -31.621
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -20.130
Dist. restrs. and SS energy: 15.680 (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: 4
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -235.434555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.434555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.617563 (E_RNA)
where:
Base-Base interactions energy: -130.530
where: short stacking energy: -65.931
Base-Backbone interact. energy: -1.343
local terms energy: -121.744239
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -36.715
flat angles C4'-P-C4' energy: -33.373
flat angles P-C4'-P energy: -15.792
tors. eta vs tors. theta energy: -10.893
Dist. restrs. and SS energy: 18.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 202
Temperature: 1.300000
Total energy: -163.429817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.429817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.617195 (E_RNA)
where:
Base-Base interactions energy: -90.076
where: short stacking energy: -37.917
Base-Backbone interact. energy: -1.520
local terms energy: -93.020827
where:
bonds (distance) C4'-P energy: -36.528
bonds (distance) P-C4' energy: -22.937
flat angles C4'-P-C4' energy: -26.570
flat angles P-C4'-P energy: -13.768
tors. eta vs tors. theta energy: 6.782
Dist. restrs. and SS energy: 21.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 202
Temperature: 1.350000
Total energy: -147.120416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.120416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.540068 (E_RNA)
where:
Base-Base interactions energy: -59.582
where: short stacking energy: -47.881
Base-Backbone interact. energy: -0.055
local terms energy: -99.903074
where:
bonds (distance) C4'-P energy: -32.939
bonds (distance) P-C4' energy: -30.329
flat angles C4'-P-C4' energy: -20.548
flat angles P-C4'-P energy: -11.983
tors. eta vs tors. theta energy: -4.105
Dist. restrs. and SS energy: 12.420 (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: 2
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -512.921447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.921447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.423250 (E_RNA)
where:
Base-Base interactions energy: -359.479
where: short stacking energy: -130.265
Base-Backbone interact. energy: -1.270
local terms energy: -161.674131
where:
bonds (distance) C4'-P energy: -36.431
bonds (distance) P-C4' energy: -36.327
flat angles C4'-P-C4' energy: -34.692
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -36.773
Dist. restrs. and SS energy: 9.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 203
Temperature: 0.950000
Total energy: -501.876962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.876962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.974235 (E_RNA)
where:
Base-Base interactions energy: -352.502
where: short stacking energy: -147.153
Base-Backbone interact. energy: -0.806
local terms energy: -158.665471
where:
bonds (distance) C4'-P energy: -27.483
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: -44.226
Dist. restrs. and SS energy: 10.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -422.832632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.832632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.191750 (E_RNA)
where:
Base-Base interactions energy: -281.007
where: short stacking energy: -123.472
Base-Backbone interact. energy: -0.173
local terms energy: -167.010945
where:
bonds (distance) C4'-P energy: -32.495
bonds (distance) P-C4' energy: -36.320
flat angles C4'-P-C4' energy: -36.781
flat angles P-C4'-P energy: -26.182
tors. eta vs tors. theta energy: -35.232
Dist. restrs. and SS energy: 25.359 (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: 1
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -451.262941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.262941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.108725 (E_RNA)
where:
Base-Base interactions energy: -300.020
where: short stacking energy: -117.470
Base-Backbone interact. energy: -0.917
local terms energy: -156.172138
where:
bonds (distance) C4'-P energy: -28.970
bonds (distance) P-C4' energy: -37.268
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -34.393
Dist. restrs. and SS energy: 5.846 (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: 7
=====================================
Write number: 203
Temperature: 1.100000
Total energy: -422.279444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.279444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.989875 (E_RNA)
where:
Base-Base interactions energy: -281.580
where: short stacking energy: -121.711
Base-Backbone interact. energy: -0.397
local terms energy: -159.013368
where:
bonds (distance) C4'-P energy: -31.475
bonds (distance) P-C4' energy: -31.870
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -38.696
Dist. restrs. and SS energy: 18.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -336.315951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.315951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.989091 (E_RNA)
where:
Base-Base interactions energy: -220.379
where: short stacking energy: -108.267
Base-Backbone interact. energy: -0.371
local terms energy: -133.239042
where:
bonds (distance) C4'-P energy: -26.990
bonds (distance) P-C4' energy: -35.260
flat angles C4'-P-C4' energy: -28.408
flat angles P-C4'-P energy: -18.327
tors. eta vs tors. theta energy: -24.254
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: 7, replica: 5
=====================================
Write number: 203
Temperature: 1.200000
Total energy: -314.091655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.091655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.473947 (E_RNA)
where:
Base-Base interactions energy: -218.243
where: short stacking energy: -100.626
Base-Backbone interact. energy: -0.668
local terms energy: -122.563523
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -23.549
flat angles P-C4'-P energy: -19.411
tors. eta vs tors. theta energy: -25.678
Dist. restrs. and SS energy: 27.382 (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: 4
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -250.948259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.948259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.017339 (E_RNA)
where:
Base-Base interactions energy: -158.320
where: short stacking energy: -77.405
Base-Backbone interact. energy: 0.064
local terms energy: -106.760816
where:
bonds (distance) C4'-P energy: -30.012
bonds (distance) P-C4' energy: -21.603
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -14.361
tors. eta vs tors. theta energy: -13.269
Dist. restrs. and SS energy: 14.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 203
Temperature: 1.300000
Total energy: -184.814643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.814643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.286533 (E_RNA)
where:
Base-Base interactions energy: -62.624
where: short stacking energy: -42.924
Base-Backbone interact. energy: -0.835
local terms energy: -131.827639
where:
bonds (distance) C4'-P energy: -31.832
bonds (distance) P-C4' energy: -38.602
flat angles C4'-P-C4' energy: -22.809
flat angles P-C4'-P energy: -22.654
tors. eta vs tors. theta energy: -15.931
Dist. restrs. and SS energy: 10.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -141.208151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.208151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.305019 (E_RNA)
where:
Base-Base interactions energy: -67.947
where: short stacking energy: -39.702
Base-Backbone interact. energy: 1.409
local terms energy: -83.766963
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -27.946
flat angles C4'-P-C4' energy: -17.027
flat angles P-C4'-P energy: -5.121
tors. eta vs tors. theta energy: -3.018
Dist. restrs. and SS energy: 9.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -523.529167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.529167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.560092 (E_RNA)
where:
Base-Base interactions energy: -365.780
where: short stacking energy: -145.990
Base-Backbone interact. energy: -2.680
local terms energy: -167.099515
where:
bonds (distance) C4'-P energy: -37.940
bonds (distance) P-C4' energy: -28.170
flat angles C4'-P-C4' energy: -40.044
flat angles P-C4'-P energy: -19.017
tors. eta vs tors. theta energy: -41.929
Dist. restrs. and SS energy: 12.031 (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: 2
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -510.509651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.509651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.720958 (E_RNA)
where:
Base-Base interactions energy: -358.088
where: short stacking energy: -129.766
Base-Backbone interact. energy: -0.760
local terms energy: -160.873131
where:
bonds (distance) C4'-P energy: -36.110
bonds (distance) P-C4' energy: -29.301
flat angles C4'-P-C4' energy: -37.553
flat angles P-C4'-P energy: -22.914
tors. eta vs tors. theta energy: -34.996
Dist. restrs. and SS energy: 9.211 (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: 1
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -485.715698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.715698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.253840 (E_RNA)
where:
Base-Base interactions energy: -332.778
where: short stacking energy: -134.677
Base-Backbone interact. energy: -1.893
local terms energy: -158.582577
where:
bonds (distance) C4'-P energy: -31.542
bonds (distance) P-C4' energy: -25.670
flat angles C4'-P-C4' energy: -37.236
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -44.720
Dist. restrs. and SS energy: 7.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -388.848076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.848076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.187803 (E_RNA)
where:
Base-Base interactions energy: -276.720
where: short stacking energy: -131.477
Base-Backbone interact. energy: -0.729
local terms energy: -130.738457
where:
bonds (distance) C4'-P energy: -30.035
bonds (distance) P-C4' energy: -23.944
flat angles C4'-P-C4' energy: -23.470
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -34.821
Dist. restrs. and SS energy: 19.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -369.782972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.782972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.719393 (E_RNA)
where:
Base-Base interactions energy: -249.612
where: short stacking energy: -109.469
Base-Backbone interact. energy: 1.636
local terms energy: -134.743695
where:
bonds (distance) C4'-P energy: -30.427
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -17.571
tors. eta vs tors. theta energy: -31.082
Dist. restrs. and SS energy: 12.936 (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: 9
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -323.321429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.321429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.496255 (E_RNA)
where:
Base-Base interactions energy: -208.513
where: short stacking energy: -85.837
Base-Backbone interact. energy: -0.366
local terms energy: -130.617132
where:
bonds (distance) C4'-P energy: -26.714
bonds (distance) P-C4' energy: -28.281
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -22.512
tors. eta vs tors. theta energy: -25.136
Dist. restrs. and SS energy: 16.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 204
Temperature: 1.200000
Total energy: -298.232597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.232597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.642428 (E_RNA)
where:
Base-Base interactions energy: -178.801
where: short stacking energy: -95.903
Base-Backbone interact. energy: -0.989
local terms energy: -133.852689
where:
bonds (distance) C4'-P energy: -27.675
bonds (distance) P-C4' energy: -29.765
flat angles C4'-P-C4' energy: -29.491
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -24.663
Dist. restrs. and SS energy: 15.410 (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: 5
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -298.492686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.492686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.980572 (E_RNA)
where:
Base-Base interactions energy: -208.380
where: short stacking energy: -96.953
Base-Backbone interact. energy: 0.899
local terms energy: -111.499259
where:
bonds (distance) C4'-P energy: -24.736
bonds (distance) P-C4' energy: -26.645
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -11.757
tors. eta vs tors. theta energy: -20.944
Dist. restrs. and SS energy: 20.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 204
Temperature: 1.300000
Total energy: -160.728096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.728096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.428205 (E_RNA)
where:
Base-Base interactions energy: -86.114
where: short stacking energy: -49.019
Base-Backbone interact. energy: -0.391
local terms energy: -86.015422
where:
bonds (distance) C4'-P energy: -13.664
bonds (distance) P-C4' energy: -18.349
flat angles C4'-P-C4' energy: -25.243
flat angles P-C4'-P energy: -18.339
tors. eta vs tors. theta energy: -10.421
Dist. restrs. and SS energy: 11.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 204
Temperature: 1.350000
Total energy: -141.628843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.628843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.905023 (E_RNA)
where:
Base-Base interactions energy: -74.126
where: short stacking energy: -49.121
Base-Backbone interact. energy: -0.511
local terms energy: -79.267621
where:
bonds (distance) C4'-P energy: -32.509
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -10.582
flat angles P-C4'-P energy: -10.061
tors. eta vs tors. theta energy: 0.481
Dist. restrs. and SS energy: 12.276 (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: 3
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -528.089343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.089343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.644452 (E_RNA)
where:
Base-Base interactions energy: -379.530
where: short stacking energy: -139.496
Base-Backbone interact. energy: -2.598
local terms energy: -158.516371
where:
bonds (distance) C4'-P energy: -27.309
bonds (distance) P-C4' energy: -33.940
flat angles C4'-P-C4' energy: -30.044
flat angles P-C4'-P energy: -25.951
tors. eta vs tors. theta energy: -41.272
Dist. restrs. and SS energy: 12.555 (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: 2
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -498.359298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.359298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.207583 (E_RNA)
where:
Base-Base interactions energy: -357.341
where: short stacking energy: -139.691
Base-Backbone interact. energy: 2.780
local terms energy: -150.647480
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -30.706
flat angles C4'-P-C4' energy: -34.081
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -39.538
Dist. restrs. and SS energy: 6.848 (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: 1
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -464.934486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.934486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.788914 (E_RNA)
where:
Base-Base interactions energy: -322.141
where: short stacking energy: -125.423
Base-Backbone interact. energy: -1.671
local terms energy: -151.976888
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -40.869
Dist. restrs. and SS energy: 10.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -391.874566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.874566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.639113 (E_RNA)
where:
Base-Base interactions energy: -264.272
where: short stacking energy: -116.754
Base-Backbone interact. energy: -0.333
local terms energy: -149.033863
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -33.697
flat angles C4'-P-C4' energy: -31.440
flat angles P-C4'-P energy: -20.583
tors. eta vs tors. theta energy: -34.295
Dist. restrs. and SS energy: 21.765 (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: 7
=====================================
Write number: 205
Temperature: 1.100000
Total energy: -381.200048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.200048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.219990 (E_RNA)
where:
Base-Base interactions energy: -254.017
where: short stacking energy: -119.439
Base-Backbone interact. energy: -0.612
local terms energy: -141.591082
where:
bonds (distance) C4'-P energy: -35.358
bonds (distance) P-C4' energy: -29.702
flat angles C4'-P-C4' energy: -25.370
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -31.233
Dist. restrs. and SS energy: 15.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -316.011819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.011819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.082678 (E_RNA)
where:
Base-Base interactions energy: -214.424
where: short stacking energy: -96.355
Base-Backbone interact. energy: -1.645
local terms energy: -111.013707
where:
bonds (distance) C4'-P energy: -21.021
bonds (distance) P-C4' energy: -35.148
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -14.548
tors. eta vs tors. theta energy: -12.794
Dist. restrs. and SS energy: 11.071 (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: 9
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -298.690233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.690233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.508589 (E_RNA)
where:
Base-Base interactions energy: -205.579
where: short stacking energy: -88.744
Base-Backbone interact. energy: -0.553
local terms energy: -106.376695
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -27.169
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -15.128
tors. eta vs tors. theta energy: -16.211
Dist. restrs. and SS energy: 13.818 (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: 5
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -299.490282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.490282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.291587 (E_RNA)
where:
Base-Base interactions energy: -206.816
where: short stacking energy: -88.785
Base-Backbone interact. energy: 0.417
local terms energy: -116.892487
where:
bonds (distance) C4'-P energy: -32.592
bonds (distance) P-C4' energy: -25.563
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -11.011
Dist. restrs. and SS energy: 23.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -153.587888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.587888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.539010 (E_RNA)
where:
Base-Base interactions energy: -75.710
where: short stacking energy: -34.909
Base-Backbone interact. energy: -2.523
local terms energy: -89.306480
where:
bonds (distance) C4'-P energy: -23.202
bonds (distance) P-C4' energy: -32.506
flat angles C4'-P-C4' energy: -25.923
flat angles P-C4'-P energy: -15.629
tors. eta vs tors. theta energy: 7.954
Dist. restrs. and SS energy: 13.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -161.512027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.512027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.988843 (E_RNA)
where:
Base-Base interactions energy: -76.072
where: short stacking energy: -60.448
Base-Backbone interact. energy: 0.073
local terms energy: -98.990385
where:
bonds (distance) C4'-P energy: -27.695
bonds (distance) P-C4' energy: -27.102
flat angles C4'-P-C4' energy: -23.981
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -1.689
Dist. restrs. and SS energy: 13.477 (S_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: 206
Temperature: 0.900000
Total energy: -496.054501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.054501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.364655 (E_RNA)
where:
Base-Base interactions energy: -355.740
where: short stacking energy: -136.497
Base-Backbone interact. energy: 2.435
local terms energy: -149.059892
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -33.057
flat angles C4'-P-C4' energy: -33.419
flat angles P-C4'-P energy: -17.701
tors. eta vs tors. theta energy: -32.403
Dist. restrs. and SS energy: 6.310 (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: 3
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -521.680470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.680470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.702735 (E_RNA)
where:
Base-Base interactions energy: -367.846
where: short stacking energy: -150.222
Base-Backbone interact. energy: -0.942
local terms energy: -167.183745
where:
bonds (distance) C4'-P energy: -31.929
bonds (distance) P-C4' energy: -27.591
flat angles C4'-P-C4' energy: -36.786
flat angles P-C4'-P energy: -25.758
tors. eta vs tors. theta energy: -45.121
Dist. restrs. and SS energy: 14.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -465.155964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.155964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.978258 (E_RNA)
where:
Base-Base interactions energy: -319.902
where: short stacking energy: -130.515
Base-Backbone interact. energy: 0.425
local terms energy: -151.501569
where:
bonds (distance) C4'-P energy: -30.076
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -35.939
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -39.580
Dist. restrs. and SS energy: 5.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -388.043041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.043041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.016840 (E_RNA)
where:
Base-Base interactions energy: -273.469
where: short stacking energy: -128.855
Base-Backbone interact. energy: -0.093
local terms energy: -135.454615
where:
bonds (distance) C4'-P energy: -27.083
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -25.323
flat angles P-C4'-P energy: -6.654
tors. eta vs tors. theta energy: -42.434
Dist. restrs. and SS energy: 20.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -423.631737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.631737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.611738 (E_RNA)
where:
Base-Base interactions energy: -295.397
where: short stacking energy: -128.982
Base-Backbone interact. energy: 1.572
local terms energy: -142.786592
where:
bonds (distance) C4'-P energy: -24.558
bonds (distance) P-C4' energy: -35.122
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -15.484
tors. eta vs tors. theta energy: -38.404
Dist. restrs. and SS energy: 12.980 (S_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: 206
Temperature: 1.150000
Total energy: -349.504871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.504871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.428482 (E_RNA)
where:
Base-Base interactions energy: -235.400
where: short stacking energy: -116.465
Base-Backbone interact. energy: 0.638
local terms energy: -123.666668
where:
bonds (distance) C4'-P energy: -23.930
bonds (distance) P-C4' energy: -23.415
flat angles C4'-P-C4' energy: -33.410
flat angles P-C4'-P energy: -14.981
tors. eta vs tors. theta energy: -27.932
Dist. restrs. and SS energy: 8.924 (S_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: 206
Temperature: 1.200000
Total energy: -321.106251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.106251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.440255 (E_RNA)
where:
Base-Base interactions energy: -212.965
where: short stacking energy: -95.784
Base-Backbone interact. energy: -0.439
local terms energy: -129.051506
where:
bonds (distance) C4'-P energy: -23.988
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -36.843
flat angles P-C4'-P energy: -24.256
tors. eta vs tors. theta energy: -13.161
Dist. restrs. and SS energy: 21.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -231.044346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.044346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.160844 (E_RNA)
where:
Base-Base interactions energy: -135.736
where: short stacking energy: -57.118
Base-Backbone interact. energy: -0.016
local terms energy: -109.408720
where:
bonds (distance) C4'-P energy: -29.784
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -26.654
flat angles P-C4'-P energy: -12.628
tors. eta vs tors. theta energy: -6.452
Dist. restrs. and SS energy: 14.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -152.810927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.810927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.198624 (E_RNA)
where:
Base-Base interactions energy: -64.054
where: short stacking energy: -42.247
Base-Backbone interact. energy: -2.017
local terms energy: -102.127597
where:
bonds (distance) C4'-P energy: -22.218
bonds (distance) P-C4' energy: -28.819
flat angles C4'-P-C4' energy: -26.987
flat angles P-C4'-P energy: -20.423
tors. eta vs tors. theta energy: -3.681
Dist. restrs. and SS energy: 15.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 206
Temperature: 1.350000
Total energy: -129.174740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.174740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.362201 (E_RNA)
where:
Base-Base interactions energy: -53.579
where: short stacking energy: -35.777
Base-Backbone interact. energy: -1.093
local terms energy: -91.689892
where:
bonds (distance) C4'-P energy: -24.125
bonds (distance) P-C4' energy: -30.031
flat angles C4'-P-C4' energy: -23.668
flat angles P-C4'-P energy: -18.993
tors. eta vs tors. theta energy: 5.128
Dist. restrs. and SS energy: 17.187 (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: 2
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -519.005870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.005870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.178109 (E_RNA)
where:
Base-Base interactions energy: -357.283
where: short stacking energy: -141.363
Base-Backbone interact. energy: -0.926
local terms energy: -165.969512
where:
bonds (distance) C4'-P energy: -32.238
bonds (distance) P-C4' energy: -39.751
flat angles C4'-P-C4' energy: -33.511
flat angles P-C4'-P energy: -24.190
tors. eta vs tors. theta energy: -36.278
Dist. restrs. and SS energy: 5.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -511.494050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.494050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.131394 (E_RNA)
where:
Base-Base interactions energy: -357.708
where: short stacking energy: -135.662
Base-Backbone interact. energy: -1.176
local terms energy: -166.292869
where:
bonds (distance) C4'-P energy: -31.580
bonds (distance) P-C4' energy: -33.807
flat angles C4'-P-C4' energy: -35.072
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -43.656
Dist. restrs. and SS energy: 12.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.045 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -456.461651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.461651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.336964 (E_RNA)
where:
Base-Base interactions energy: -302.936
where: short stacking energy: -132.965
Base-Backbone interact. energy: -0.568
local terms energy: -163.832342
where:
bonds (distance) C4'-P energy: -26.677
bonds (distance) P-C4' energy: -36.923
flat angles C4'-P-C4' energy: -38.415
flat angles P-C4'-P energy: -23.427
tors. eta vs tors. theta energy: -38.390
Dist. restrs. and SS energy: 10.875 (S_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: 207
Temperature: 1.050000
Total energy: -457.880997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.880997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.932064 (E_RNA)
where:
Base-Base interactions energy: -318.602
where: short stacking energy: -129.607
Base-Backbone interact. energy: -0.260
local terms energy: -153.070365
where:
bonds (distance) C4'-P energy: -30.398
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -30.885
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -42.093
Dist. restrs. and SS energy: 14.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -399.645493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.645493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.872464 (E_RNA)
where:
Base-Base interactions energy: -273.331
where: short stacking energy: -124.332
Base-Backbone interact. energy: 5.337
local terms energy: -150.878800
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -27.827
flat angles C4'-P-C4' energy: -34.267
flat angles P-C4'-P energy: -30.487
tors. eta vs tors. theta energy: -28.209
Dist. restrs. and SS energy: 19.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -326.107166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.107166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.342107 (E_RNA)
where:
Base-Base interactions energy: -200.992
where: short stacking energy: -91.745
Base-Backbone interact. energy: -1.522
local terms energy: -132.827471
where:
bonds (distance) C4'-P energy: -23.604
bonds (distance) P-C4' energy: -34.885
flat angles C4'-P-C4' energy: -25.000
flat angles P-C4'-P energy: -28.419
tors. eta vs tors. theta energy: -20.919
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: 7, replica: 5
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -306.685956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.685956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.210853 (E_RNA)
where:
Base-Base interactions energy: -216.530
where: short stacking energy: -95.369
Base-Backbone interact. energy: 0.909
local terms energy: -116.590272
where:
bonds (distance) C4'-P energy: -20.103
bonds (distance) P-C4' energy: -22.165
flat angles C4'-P-C4' energy: -36.793
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -17.462
Dist. restrs. and SS energy: 25.525 (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: 9
=====================================
Write number: 207
Temperature: 1.250000
Total energy: -201.446785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.446785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.772941 (E_RNA)
where:
Base-Base interactions energy: -111.897
where: short stacking energy: -57.267
Base-Backbone interact. energy: -0.224
local terms energy: -115.651634
where:
bonds (distance) C4'-P energy: -30.333
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -29.056
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -8.387
Dist. restrs. and SS energy: 26.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -147.552652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.552652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.687855 (E_RNA)
where:
Base-Base interactions energy: -63.609
where: short stacking energy: -39.263
Base-Backbone interact. energy: -0.759
local terms energy: -93.320234
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -33.050
flat angles C4'-P-C4' energy: -22.793
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: 3.614
Dist. restrs. and SS energy: 10.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 207
Temperature: 1.350000
Total energy: -138.228238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.228238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.640903 (E_RNA)
where:
Base-Base interactions energy: -70.723
where: short stacking energy: -43.139
Base-Backbone interact. energy: -1.596
local terms energy: -83.322338
where:
bonds (distance) C4'-P energy: -26.493
bonds (distance) P-C4' energy: -30.122
flat angles C4'-P-C4' energy: -25.668
flat angles P-C4'-P energy: -7.787
tors. eta vs tors. theta energy: 6.746
Dist. restrs. and SS energy: 17.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 208
Temperature: 0.900000
Total energy: -516.785125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.785125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.287591 (E_RNA)
where:
Base-Base interactions energy: -351.114
where: short stacking energy: -139.015
Base-Backbone interact. energy: -3.239
local terms energy: -169.935220
where:
bonds (distance) C4'-P energy: -30.505
bonds (distance) P-C4' energy: -37.719
flat angles C4'-P-C4' energy: -37.314
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -39.605
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: 2, replica: 3
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -536.156200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.156200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.884416 (E_RNA)
where:
Base-Base interactions energy: -379.598
where: short stacking energy: -142.896
Base-Backbone interact. energy: -2.208
local terms energy: -167.077854
where:
bonds (distance) C4'-P energy: -33.933
bonds (distance) P-C4' energy: -33.541
flat angles C4'-P-C4' energy: -31.696
flat angles P-C4'-P energy: -21.640
tors. eta vs tors. theta energy: -46.268
Dist. restrs. and SS energy: 12.728 (S_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: 208
Temperature: 1.000000
Total energy: -468.717418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.717418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.323732 (E_RNA)
where:
Base-Base interactions energy: -303.192
where: short stacking energy: -119.905
Base-Backbone interact. energy: -2.372
local terms energy: -169.760126
where:
bonds (distance) C4'-P energy: -33.400
bonds (distance) P-C4' energy: -33.194
flat angles C4'-P-C4' energy: -38.852
flat angles P-C4'-P energy: -26.637
tors. eta vs tors. theta energy: -37.677
Dist. restrs. and SS energy: 6.606 (S_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: 208
Temperature: 1.050000
Total energy: -440.805768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.805768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.765625 (E_RNA)
where:
Base-Base interactions energy: -298.338
where: short stacking energy: -114.970
Base-Backbone interact. energy: 2.261
local terms energy: -160.688963
where:
bonds (distance) C4'-P energy: -35.585
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -22.993
tors. eta vs tors. theta energy: -41.410
Dist. restrs. and SS energy: 15.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -389.239976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.239976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.284818 (E_RNA)
where:
Base-Base interactions energy: -272.724
where: short stacking energy: -118.698
Base-Backbone interact. energy: -0.296
local terms energy: -140.430139
where:
bonds (distance) C4'-P energy: -25.195
bonds (distance) P-C4' energy: -32.193
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -21.346
tors. eta vs tors. theta energy: -31.264
Dist. restrs. and SS energy: 23.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.166 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -339.655809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.655809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.888389 (E_RNA)
where:
Base-Base interactions energy: -224.800
where: short stacking energy: -94.826
Base-Backbone interact. energy: -0.555
local terms energy: -122.532890
where:
bonds (distance) C4'-P energy: -27.619
bonds (distance) P-C4' energy: -28.043
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -17.426
tors. eta vs tors. theta energy: -19.756
Dist. restrs. and SS energy: 8.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -307.544014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.544014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.463981 (E_RNA)
where:
Base-Base interactions energy: -208.538
where: short stacking energy: -82.297
Base-Backbone interact. energy: 5.354
local terms energy: -125.279927
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -33.996
flat angles C4'-P-C4' energy: -25.415
flat angles P-C4'-P energy: -12.937
tors. eta vs tors. theta energy: -24.063
Dist. restrs. and SS energy: 20.920 (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: 9
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -153.422204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.422204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.766932 (E_RNA)
where:
Base-Base interactions energy: -56.584
where: short stacking energy: -47.172
Base-Backbone interact. energy: -0.034
local terms energy: -108.149443
where:
bonds (distance) C4'-P energy: -31.478
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -23.714
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -3.867
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: 9, replica: 8
=====================================
Write number: 208
Temperature: 1.300000
Total energy: -161.606737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.606737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.958753 (E_RNA)
where:
Base-Base interactions energy: -72.672
where: short stacking energy: -48.512
Base-Backbone interact. energy: -0.814
local terms energy: -99.472953
where:
bonds (distance) C4'-P energy: -21.819
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -23.852
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -5.266
Dist. restrs. and SS energy: 11.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -155.179876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.179876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.269178 (E_RNA)
where:
Base-Base interactions energy: -66.938
where: short stacking energy: -45.689
Base-Backbone interact. energy: -1.445
local terms energy: -97.720496
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: 1.473
Dist. restrs. and SS energy: 10.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -511.756814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.756814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.192248 (E_RNA)
where:
Base-Base interactions energy: -365.286
where: short stacking energy: -143.203
Base-Backbone interact. energy: -0.718
local terms energy: -161.188541
where:
bonds (distance) C4'-P energy: -32.316
bonds (distance) P-C4' energy: -32.611
flat angles C4'-P-C4' energy: -32.393
flat angles P-C4'-P energy: -28.269
tors. eta vs tors. theta energy: -35.599
Dist. restrs. and SS energy: 15.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -500.345362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.345362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.363478 (E_RNA)
where:
Base-Base interactions energy: -360.076
where: short stacking energy: -152.572
Base-Backbone interact. energy: 0.925
local terms energy: -159.929295
where:
bonds (distance) C4'-P energy: -25.846
bonds (distance) P-C4' energy: -36.294
flat angles C4'-P-C4' energy: -34.685
flat angles P-C4'-P energy: -20.144
tors. eta vs tors. theta energy: -42.961
Dist. restrs. and SS energy: 18.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 209
Temperature: 1.000000
Total energy: -479.217567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.217567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.385326 (E_RNA)
where:
Base-Base interactions energy: -328.834
where: short stacking energy: -131.823
Base-Backbone interact. energy: 1.505
local terms energy: -163.056611
where:
bonds (distance) C4'-P energy: -34.698
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -34.476
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -37.575
Dist. restrs. and SS energy: 11.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -447.101684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.101684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.647747 (E_RNA)
where:
Base-Base interactions energy: -297.225
where: short stacking energy: -128.364
Base-Backbone interact. energy: -1.528
local terms energy: -159.894819
where:
bonds (distance) C4'-P energy: -31.083
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -33.783
flat angles P-C4'-P energy: -24.935
tors. eta vs tors. theta energy: -35.852
Dist. restrs. and SS energy: 11.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -384.466073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.466073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.987613 (E_RNA)
where:
Base-Base interactions energy: -257.618
where: short stacking energy: -116.337
Base-Backbone interact. energy: 0.118
local terms energy: -147.487076
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -33.123
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -24.916
tors. eta vs tors. theta energy: -24.718
Dist. restrs. and SS energy: 20.522 (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: 209
Temperature: 1.150000
Total energy: -337.292055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.292055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.400436 (E_RNA)
where:
Base-Base interactions energy: -216.285
where: short stacking energy: -98.702
Base-Backbone interact. energy: 0.317
local terms energy: -139.432699
where:
bonds (distance) C4'-P energy: -34.267
bonds (distance) P-C4' energy: -31.011
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -17.836
tors. eta vs tors. theta energy: -25.538
Dist. restrs. and SS energy: 18.108 (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: 4
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -286.282169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.282169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.942734 (E_RNA)
where:
Base-Base interactions energy: -192.386
where: short stacking energy: -93.573
Base-Backbone interact. energy: -0.457
local terms energy: -109.099225
where:
bonds (distance) C4'-P energy: -19.356
bonds (distance) P-C4' energy: -28.350
flat angles C4'-P-C4' energy: -30.604
flat angles P-C4'-P energy: -16.831
tors. eta vs tors. theta energy: -13.958
Dist. restrs. and SS energy: 15.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -199.832480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.832480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.128591 (E_RNA)
where:
Base-Base interactions energy: -95.587
where: short stacking energy: -50.443
Base-Backbone interact. energy: -0.824
local terms energy: -111.718029
where:
bonds (distance) C4'-P energy: -31.072
bonds (distance) P-C4' energy: -30.709
flat angles C4'-P-C4' energy: -25.522
flat angles P-C4'-P energy: -18.420
tors. eta vs tors. theta energy: -5.996
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: 9, replica: 8
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -191.685420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.685420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.588565 (E_RNA)
where:
Base-Base interactions energy: -88.561
where: short stacking energy: -52.195
Base-Backbone interact. energy: 0.779
local terms energy: -117.805681
where:
bonds (distance) C4'-P energy: -29.337
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -35.600
flat angles P-C4'-P energy: -21.359
tors. eta vs tors. theta energy: -3.497
Dist. restrs. and SS energy: 13.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 209
Temperature: 1.350000
Total energy: -138.785240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.785240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.175224 (E_RNA)
where:
Base-Base interactions energy: -61.442
where: short stacking energy: -28.335
Base-Backbone interact. energy: -0.815
local terms energy: -87.652587
where:
bonds (distance) C4'-P energy: -32.878
bonds (distance) P-C4' energy: -20.872
flat angles C4'-P-C4' energy: -21.156
flat angles P-C4'-P energy: -18.853
tors. eta vs tors. theta energy: 6.106
Dist. restrs. and SS energy: 10.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -505.869007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.869007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.879352 (E_RNA)
where:
Base-Base interactions energy: -348.135
where: short stacking energy: -133.743
Base-Backbone interact. energy: -2.457
local terms energy: -166.287351
where:
bonds (distance) C4'-P energy: -31.129
bonds (distance) P-C4' energy: -37.884
flat angles C4'-P-C4' energy: -38.003
flat angles P-C4'-P energy: -24.336
tors. eta vs tors. theta energy: -34.934
Dist. restrs. and SS energy: 11.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 210
Temperature: 0.950000
Total energy: -496.781414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.781414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.155826 (E_RNA)
where:
Base-Base interactions energy: -347.028
where: short stacking energy: -130.499
Base-Backbone interact. energy: -0.530
local terms energy: -161.597815
where:
bonds (distance) C4'-P energy: -35.267
bonds (distance) P-C4' energy: -28.446
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -25.623
tors. eta vs tors. theta energy: -37.925
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: 3, replica: 7
=====================================
Write number: 210
Temperature: 1.000000
Total energy: -462.156286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.156286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.254632 (E_RNA)
where:
Base-Base interactions energy: -313.339
where: short stacking energy: -144.229
Base-Backbone interact. energy: 0.139
local terms energy: -163.054026
where:
bonds (distance) C4'-P energy: -34.268
bonds (distance) P-C4' energy: -30.085
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -26.381
tors. eta vs tors. theta energy: -41.556
Dist. restrs. and SS energy: 14.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -454.427215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.427215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.778243 (E_RNA)
where:
Base-Base interactions energy: -292.011
where: short stacking energy: -131.949
Base-Backbone interact. energy: -1.047
local terms energy: -169.719815
where:
bonds (distance) C4'-P energy: -37.469
bonds (distance) P-C4' energy: -34.522
flat angles C4'-P-C4' energy: -35.040
flat angles P-C4'-P energy: -19.433
tors. eta vs tors. theta energy: -43.256
Dist. restrs. and SS energy: 8.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -315.130995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.130995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.123931 (E_RNA)
where:
Base-Base interactions energy: -197.101
where: short stacking energy: -98.685
Base-Backbone interact. energy: 0.269
local terms energy: -133.291548
where:
bonds (distance) C4'-P energy: -30.040
bonds (distance) P-C4' energy: -30.011
flat angles C4'-P-C4' energy: -29.059
flat angles P-C4'-P energy: -22.586
tors. eta vs tors. theta energy: -21.596
Dist. restrs. and SS energy: 14.993 (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: 10
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -337.752208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.752208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.936491 (E_RNA)
where:
Base-Base interactions energy: -234.871
where: short stacking energy: -95.724
Base-Backbone interact. energy: -0.391
local terms energy: -118.674378
where:
bonds (distance) C4'-P energy: -14.703
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -33.971
flat angles P-C4'-P energy: -19.616
tors. eta vs tors. theta energy: -20.860
Dist. restrs. and SS energy: 16.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -272.125211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.125211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.452000 (E_RNA)
where:
Base-Base interactions energy: -172.290
where: short stacking energy: -89.875
Base-Backbone interact. energy: 1.788
local terms energy: -111.949976
where:
bonds (distance) C4'-P energy: -26.226
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -10.116
tors. eta vs tors. theta energy: -22.091
Dist. restrs. and SS energy: 10.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -192.267545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.267545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.931961 (E_RNA)
where:
Base-Base interactions energy: -98.216
where: short stacking energy: -58.438
Base-Backbone interact. energy: -1.160
local terms energy: -105.555641
where:
bonds (distance) C4'-P energy: -27.636
bonds (distance) P-C4' energy: -31.965
flat angles C4'-P-C4' energy: -30.483
flat angles P-C4'-P energy: -10.847
tors. eta vs tors. theta energy: -4.624
Dist. restrs. and SS energy: 12.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 210
Temperature: 1.300000
Total energy: -152.414992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.414992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.931697 (E_RNA)
where:
Base-Base interactions energy: -68.935
where: short stacking energy: -37.095
Base-Backbone interact. energy: -1.036
local terms energy: -97.960531
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -19.047
tors. eta vs tors. theta energy: 2.315
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: 10, replica: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -157.777284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.777284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.158141 (E_RNA)
where:
Base-Base interactions energy: -76.627
where: short stacking energy: -35.957
Base-Backbone interact. energy: -0.863
local terms energy: -98.667998
where:
bonds (distance) C4'-P energy: -30.864
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -20.834
flat angles P-C4'-P energy: -12.445
tors. eta vs tors. theta energy: -6.342
Dist. restrs. and SS energy: 18.381 (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: 3
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -531.949750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.949750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.850574 (E_RNA)
where:
Base-Base interactions energy: -373.893
where: short stacking energy: -142.614
Base-Backbone interact. energy: -1.412
local terms energy: -170.319995
where:
bonds (distance) C4'-P energy: -37.329
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -37.578
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -43.235
Dist. restrs. and SS energy: 12.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.774 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -466.917298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.917298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.528992 (E_RNA)
where:
Base-Base interactions energy: -316.769
where: short stacking energy: -142.007
Base-Backbone interact. energy: -0.929
local terms energy: -162.831221
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -24.101
flat angles C4'-P-C4' energy: -34.578
flat angles P-C4'-P energy: -27.021
tors. eta vs tors. theta energy: -44.285
Dist. restrs. and SS energy: 13.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -498.366685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.366685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.649264 (E_RNA)
where:
Base-Base interactions energy: -353.052
where: short stacking energy: -134.190
Base-Backbone interact. energy: 1.768
local terms energy: -160.365530
where:
bonds (distance) C4'-P energy: -32.271
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -37.015
flat angles P-C4'-P energy: -20.091
tors. eta vs tors. theta energy: -37.501
Dist. restrs. and SS energy: 13.283 (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: 1
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -445.597314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.597314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.100829 (E_RNA)
where:
Base-Base interactions energy: -317.682
where: short stacking energy: -120.506
Base-Backbone interact. energy: -0.601
local terms energy: -134.817982
where:
bonds (distance) C4'-P energy: -24.941
bonds (distance) P-C4' energy: -22.794
flat angles C4'-P-C4' energy: -29.315
flat angles P-C4'-P energy: -24.718
tors. eta vs tors. theta energy: -33.050
Dist. restrs. and SS energy: 7.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -347.275443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.275443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.684327 (E_RNA)
where:
Base-Base interactions energy: -244.691
where: short stacking energy: -108.974
Base-Backbone interact. energy: 1.625
local terms energy: -122.433480
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -24.167
flat angles C4'-P-C4' energy: -27.666
flat angles P-C4'-P energy: -19.529
tors. eta vs tors. theta energy: -25.133
Dist. restrs. and SS energy: 17.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -380.932516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.932516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.314978 (E_RNA)
where:
Base-Base interactions energy: -262.492
where: short stacking energy: -119.558
Base-Backbone interact. energy: 1.087
local terms energy: -134.038426
where:
bonds (distance) C4'-P energy: -23.228
bonds (distance) P-C4' energy: -20.849
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -19.334
tors. eta vs tors. theta energy: -39.772
Dist. restrs. and SS energy: 13.382 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -284.555732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.555732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.565631 (E_RNA)
where:
Base-Base interactions energy: -165.559
where: short stacking energy: -74.569
Base-Backbone interact. energy: -1.940
local terms energy: -131.065694
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: -21.641
Dist. restrs. and SS energy: 14.010 (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: 9
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -196.272288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.272288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.381169 (E_RNA)
where:
Base-Base interactions energy: -102.255
where: short stacking energy: -52.431
Base-Backbone interact. energy: 0.648
local terms energy: -110.773533
where:
bonds (distance) C4'-P energy: -28.784
bonds (distance) P-C4' energy: -30.801
flat angles C4'-P-C4' energy: -33.597
flat angles P-C4'-P energy: -17.477
tors. eta vs tors. theta energy: -0.114
Dist. restrs. and SS energy: 16.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 211
Temperature: 1.300000
Total energy: -155.503312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.503312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.129242 (E_RNA)
where:
Base-Base interactions energy: -84.086
where: short stacking energy: -54.036
Base-Backbone interact. energy: -0.457
local terms energy: -82.586964
where:
bonds (distance) C4'-P energy: -24.042
bonds (distance) P-C4' energy: -22.419
flat angles C4'-P-C4' energy: -21.962
flat angles P-C4'-P energy: -18.260
tors. eta vs tors. theta energy: 4.097
Dist. restrs. and SS energy: 11.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -152.436035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.436035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.573426 (E_RNA)
where:
Base-Base interactions energy: -55.057
where: short stacking energy: -37.929
Base-Backbone interact. energy: 0.842
local terms energy: -105.358694
where:
bonds (distance) C4'-P energy: -35.850
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -22.853
flat angles P-C4'-P energy: -16.557
tors. eta vs tors. theta energy: 2.913
Dist. restrs. and SS energy: 7.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -535.868881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.868881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.214554 (E_RNA)
where:
Base-Base interactions energy: -366.025
where: short stacking energy: -145.980
Base-Backbone interact. energy: -0.821
local terms energy: -184.051269
where:
bonds (distance) C4'-P energy: -31.865
bonds (distance) P-C4' energy: -39.425
flat angles C4'-P-C4' energy: -40.280
flat angles P-C4'-P energy: -26.112
tors. eta vs tors. theta energy: -46.369
Dist. restrs. and SS energy: 14.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 212
Temperature: 0.950000
Total energy: -470.599472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.599472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.167422 (E_RNA)
where:
Base-Base interactions energy: -311.388
where: short stacking energy: -145.267
Base-Backbone interact. energy: -1.212
local terms energy: -171.567825
where:
bonds (distance) C4'-P energy: -29.210
bonds (distance) P-C4' energy: -35.303
flat angles C4'-P-C4' energy: -39.876
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -45.414
Dist. restrs. and SS energy: 13.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -497.154374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.154374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.375144 (E_RNA)
where:
Base-Base interactions energy: -340.737
where: short stacking energy: -128.173
Base-Backbone interact. energy: -0.579
local terms energy: -167.059430
where:
bonds (distance) C4'-P energy: -32.052
bonds (distance) P-C4' energy: -40.126
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -22.414
tors. eta vs tors. theta energy: -42.566
Dist. restrs. and SS energy: 11.221 (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: 1
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -443.867218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.867218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.640439 (E_RNA)
where:
Base-Base interactions energy: -308.875
where: short stacking energy: -116.867
Base-Backbone interact. energy: 1.177
local terms energy: -141.942020
where:
bonds (distance) C4'-P energy: -29.944
bonds (distance) P-C4' energy: -27.400
flat angles C4'-P-C4' energy: -36.153
flat angles P-C4'-P energy: -18.943
tors. eta vs tors. theta energy: -29.502
Dist. restrs. and SS energy: 5.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 212
Temperature: 1.100000
Total energy: -401.191530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.191530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.612761 (E_RNA)
where:
Base-Base interactions energy: -272.048
where: short stacking energy: -114.047
Base-Backbone interact. energy: -0.201
local terms energy: -144.363616
where:
bonds (distance) C4'-P energy: -22.900
bonds (distance) P-C4' energy: -36.861
flat angles C4'-P-C4' energy: -38.646
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -24.936
Dist. restrs. and SS energy: 15.421 (S_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: 212
Temperature: 1.150000
Total energy: -354.293192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.293192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.584429 (E_RNA)
where:
Base-Base interactions energy: -239.044
where: short stacking energy: -112.392
Base-Backbone interact. energy: -0.491
local terms energy: -136.048934
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -26.691
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -18.370
tors. eta vs tors. theta energy: -32.000
Dist. restrs. and SS energy: 21.291 (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: 4
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -290.185646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.185646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.527093 (E_RNA)
where:
Base-Base interactions energy: -179.558
where: short stacking energy: -72.447
Base-Backbone interact. energy: -0.333
local terms energy: -122.635954
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -34.506
flat angles C4'-P-C4' energy: -25.439
flat angles P-C4'-P energy: -15.194
tors. eta vs tors. theta energy: -16.641
Dist. restrs. and SS energy: 12.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -223.900456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.900456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.485761 (E_RNA)
where:
Base-Base interactions energy: -142.081
where: short stacking energy: -67.181
Base-Backbone interact. energy: 0.274
local terms energy: -97.380602
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -29.502
flat angles C4'-P-C4' energy: -21.777
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -3.094
Dist. restrs. and SS energy: 13.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -183.265120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.265120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.722362 (E_RNA)
where:
Base-Base interactions energy: -107.321
where: short stacking energy: -44.026
Base-Backbone interact. energy: 0.802
local terms energy: -91.203281
where:
bonds (distance) C4'-P energy: -30.161
bonds (distance) P-C4' energy: -28.096
flat angles C4'-P-C4' energy: -19.014
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: 1.573
Dist. restrs. and SS energy: 14.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -138.465890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.465890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.857988 (E_RNA)
where:
Base-Base interactions energy: -73.239
where: short stacking energy: -44.659
Base-Backbone interact. energy: -1.743
local terms energy: -79.876193
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -36.658
flat angles C4'-P-C4' energy: -12.109
flat angles P-C4'-P energy: -8.258
tors. eta vs tors. theta energy: 8.672
Dist. restrs. and SS energy: 16.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -533.847390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.847390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.102733 (E_RNA)
where:
Base-Base interactions energy: -378.124
where: short stacking energy: -142.178
Base-Backbone interact. energy: -0.411
local terms energy: -167.567500
where:
bonds (distance) C4'-P energy: -33.497
bonds (distance) P-C4' energy: -30.059
flat angles C4'-P-C4' energy: -28.618
flat angles P-C4'-P energy: -31.631
tors. eta vs tors. theta energy: -43.762
Dist. restrs. and SS energy: 12.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -495.172408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.172408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.833273 (E_RNA)
where:
Base-Base interactions energy: -346.166
where: short stacking energy: -133.017
Base-Backbone interact. energy: -0.804
local terms energy: -157.863528
where:
bonds (distance) C4'-P energy: -29.200
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -38.443
flat angles P-C4'-P energy: -17.584
tors. eta vs tors. theta energy: -40.518
Dist. restrs. and SS energy: 9.661 (S_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: 213
Temperature: 1.000000
Total energy: -444.730283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.730283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.585652 (E_RNA)
where:
Base-Base interactions energy: -295.749
where: short stacking energy: -132.082
Base-Backbone interact. energy: 1.463
local terms energy: -164.299635
where:
bonds (distance) C4'-P energy: -30.594
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -41.970
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -41.949
Dist. restrs. and SS energy: 13.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -425.283215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.283215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.613672 (E_RNA)
where:
Base-Base interactions energy: -286.409
where: short stacking energy: -128.905
Base-Backbone interact. energy: -1.041
local terms energy: -151.302406
where:
bonds (distance) C4'-P energy: -32.436
bonds (distance) P-C4' energy: -27.408
flat angles C4'-P-C4' energy: -36.947
flat angles P-C4'-P energy: -19.796
tors. eta vs tors. theta energy: -34.716
Dist. restrs. and SS energy: 13.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -439.634332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.634332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.005819 (E_RNA)
where:
Base-Base interactions energy: -302.605
where: short stacking energy: -129.149
Base-Backbone interact. energy: -1.326
local terms energy: -146.075267
where:
bonds (distance) C4'-P energy: -29.777
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -19.039
tors. eta vs tors. theta energy: -34.163
Dist. restrs. and SS energy: 10.371 (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: 4
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -304.778116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.778116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.325986 (E_RNA)
where:
Base-Base interactions energy: -179.534
where: short stacking energy: -79.787
Base-Backbone interact. energy: -0.029
local terms energy: -137.763542
where:
bonds (distance) C4'-P energy: -30.432
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -36.405
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -17.048
Dist. restrs. and SS energy: 12.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -312.553876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.553876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.159748 (E_RNA)
where:
Base-Base interactions energy: -209.133
where: short stacking energy: -107.620
Base-Backbone interact. energy: -0.663
local terms energy: -126.363198
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -31.722
flat angles C4'-P-C4' energy: -30.320
flat angles P-C4'-P energy: -15.994
tors. eta vs tors. theta energy: -19.542
Dist. restrs. and SS energy: 23.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -206.260345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.260345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.007633 (E_RNA)
where:
Base-Base interactions energy: -109.409
where: short stacking energy: -53.154
Base-Backbone interact. energy: -1.557
local terms energy: -109.042308
where:
bonds (distance) C4'-P energy: -23.729
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -16.217
tors. eta vs tors. theta energy: -7.261
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: 9, replica: 9
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -146.232538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.232538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.589239 (E_RNA)
where:
Base-Base interactions energy: -61.458
where: short stacking energy: -36.885
Base-Backbone interact. energy: 2.638
local terms energy: -97.768478
where:
bonds (distance) C4'-P energy: -26.919
bonds (distance) P-C4' energy: -31.295
flat angles C4'-P-C4' energy: -29.423
flat angles P-C4'-P energy: -13.314
tors. eta vs tors. theta energy: 3.182
Dist. restrs. and SS energy: 10.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -147.798372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.798372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.103994 (E_RNA)
where:
Base-Base interactions energy: -70.517
where: short stacking energy: -46.870
Base-Backbone interact. energy: 0.557
local terms energy: -91.143946
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -19.202
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: 4.190
Dist. restrs. and SS energy: 13.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -538.675722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.675722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.312146 (E_RNA)
where:
Base-Base interactions energy: -381.046
where: short stacking energy: -147.028
Base-Backbone interact. energy: -0.529
local terms energy: -169.737272
where:
bonds (distance) C4'-P energy: -37.716
bonds (distance) P-C4' energy: -27.956
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -43.849
Dist. restrs. and SS energy: 12.636 (S_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: 214
Temperature: 0.950000
Total energy: -512.487692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.487692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.936578 (E_RNA)
where:
Base-Base interactions energy: -361.456
where: short stacking energy: -142.553
Base-Backbone interact. energy: 1.269
local terms energy: -162.749792
where:
bonds (distance) C4'-P energy: -34.110
bonds (distance) P-C4' energy: -33.891
flat angles C4'-P-C4' energy: -32.486
flat angles P-C4'-P energy: -20.822
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 10.449 (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: 214
Temperature: 1.000000
Total energy: -469.729384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.729384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.964181 (E_RNA)
where:
Base-Base interactions energy: -311.652
where: short stacking energy: -133.065
Base-Backbone interact. energy: -0.171
local terms energy: -169.141207
where:
bonds (distance) C4'-P energy: -32.834
bonds (distance) P-C4' energy: -34.093
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -22.452
tors. eta vs tors. theta energy: -47.632
Dist. restrs. and SS energy: 11.235 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -412.811934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.811934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.356406 (E_RNA)
where:
Base-Base interactions energy: -268.429
where: short stacking energy: -110.849
Base-Backbone interact. energy: -0.120
local terms energy: -158.808118
where:
bonds (distance) C4'-P energy: -33.187
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -33.083
Dist. restrs. and SS energy: 14.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -428.074673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.074673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.809334 (E_RNA)
where:
Base-Base interactions energy: -293.366
where: short stacking energy: -119.666
Base-Backbone interact. energy: -0.569
local terms energy: -140.874581
where:
bonds (distance) C4'-P energy: -26.290
bonds (distance) P-C4' energy: -31.442
flat angles C4'-P-C4' energy: -34.829
flat angles P-C4'-P energy: -16.115
tors. eta vs tors. theta energy: -32.198
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: 4
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -304.620073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.620073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.024119 (E_RNA)
where:
Base-Base interactions energy: -180.884
where: short stacking energy: -96.757
Base-Backbone interact. energy: 2.373
local terms energy: -138.512851
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -32.637
flat angles C4'-P-C4' energy: -34.878
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -24.090
Dist. restrs. and SS energy: 12.404 (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: 5
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -317.479242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.479242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.611326 (E_RNA)
where:
Base-Base interactions energy: -210.338
where: short stacking energy: -101.386
Base-Backbone interact. energy: -0.970
local terms energy: -125.303299
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -25.390
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -19.063
tors. eta vs tors. theta energy: -27.141
Dist. restrs. and SS energy: 19.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -218.199814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.199814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.210191 (E_RNA)
where:
Base-Base interactions energy: -129.509
where: short stacking energy: -64.087
Base-Backbone interact. energy: -2.535
local terms energy: -101.166331
where:
bonds (distance) C4'-P energy: -31.301
bonds (distance) P-C4' energy: -27.213
flat angles C4'-P-C4' energy: -24.633
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -4.925
Dist. restrs. and SS energy: 15.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 214
Temperature: 1.300000
Total energy: -156.607360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.607360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.651887 (E_RNA)
where:
Base-Base interactions energy: -74.738
where: short stacking energy: -38.944
Base-Backbone interact. energy: -0.963
local terms energy: -97.249564
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -25.180
flat angles P-C4'-P energy: -13.257
tors. eta vs tors. theta energy: -4.093
Dist. restrs. and SS energy: 16.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 214
Temperature: 1.350000
Total energy: -141.731431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.731431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.393746 (E_RNA)
where:
Base-Base interactions energy: -47.065
where: short stacking energy: -35.984
Base-Backbone interact. energy: -0.132
local terms energy: -102.196293
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -33.220
flat angles C4'-P-C4' energy: -19.990
flat angles P-C4'-P energy: -13.376
tors. eta vs tors. theta energy: -4.831
Dist. restrs. and SS energy: 7.662 (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: 3
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -544.939457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.939457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.789520 (E_RNA)
where:
Base-Base interactions energy: -383.548
where: short stacking energy: -138.056
Base-Backbone interact. energy: -1.162
local terms energy: -173.079622
where:
bonds (distance) C4'-P energy: -34.465
bonds (distance) P-C4' energy: -36.765
flat angles C4'-P-C4' energy: -35.487
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -45.659
Dist. restrs. and SS energy: 12.850 (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: 7
=====================================
Write number: 215
Temperature: 0.950000
Total energy: -481.049009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.049009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.396120 (E_RNA)
where:
Base-Base interactions energy: -310.881
where: short stacking energy: -146.479
Base-Backbone interact. energy: -0.424
local terms energy: -184.091719
where:
bonds (distance) C4'-P energy: -35.280
bonds (distance) P-C4' energy: -43.451
flat angles C4'-P-C4' energy: -36.131
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -45.876
Dist. restrs. and SS energy: 14.347 (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: 2
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -485.505338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.505338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.143220 (E_RNA)
where:
Base-Base interactions energy: -321.230
where: short stacking energy: -119.943
Base-Backbone interact. energy: -0.967
local terms energy: -171.945541
where:
bonds (distance) C4'-P energy: -36.950
bonds (distance) P-C4' energy: -36.256
flat angles C4'-P-C4' energy: -37.086
flat angles P-C4'-P energy: -23.428
tors. eta vs tors. theta energy: -38.225
Dist. restrs. and SS energy: 8.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -436.385021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.385021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.349431 (E_RNA)
where:
Base-Base interactions energy: -290.244
where: short stacking energy: -126.616
Base-Backbone interact. energy: -0.831
local terms energy: -160.274895
where:
bonds (distance) C4'-P energy: -29.252
bonds (distance) P-C4' energy: -36.148
flat angles C4'-P-C4' energy: -36.103
flat angles P-C4'-P energy: -20.879
tors. eta vs tors. theta energy: -37.893
Dist. restrs. and SS energy: 14.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -414.208170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.208170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.993090 (E_RNA)
where:
Base-Base interactions energy: -273.965
where: short stacking energy: -116.335
Base-Backbone interact. energy: -0.290
local terms energy: -146.737938
where:
bonds (distance) C4'-P energy: -33.493
bonds (distance) P-C4' energy: -35.717
flat angles C4'-P-C4' energy: -28.157
flat angles P-C4'-P energy: -21.966
tors. eta vs tors. theta energy: -27.405
Dist. restrs. and SS energy: 6.785 (S_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: 215
Temperature: 1.150000
Total energy: -295.723427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.723427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.251972 (E_RNA)
where:
Base-Base interactions energy: -180.809
where: short stacking energy: -91.203
Base-Backbone interact. energy: 1.868
local terms energy: -126.310451
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -31.055
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -14.040
Dist. restrs. and SS energy: 9.529 (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: 5
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -310.756014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.756014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.330244 (E_RNA)
where:
Base-Base interactions energy: -200.096
where: short stacking energy: -87.494
Base-Backbone interact. energy: -1.596
local terms energy: -134.638930
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -35.020
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -23.121
tors. eta vs tors. theta energy: -19.631
Dist. restrs. and SS energy: 25.574 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -202.382940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.382940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.224307 (E_RNA)
where:
Base-Base interactions energy: -110.672
where: short stacking energy: -45.535
Base-Backbone interact. energy: -0.413
local terms energy: -100.139865
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -33.203
flat angles C4'-P-C4' energy: -22.985
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: 4.030
Dist. restrs. and SS energy: 8.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 215
Temperature: 1.300000
Total energy: -146.961093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.961093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.647989 (E_RNA)
where:
Base-Base interactions energy: -73.101
where: short stacking energy: -35.323
Base-Backbone interact. energy: -0.658
local terms energy: -86.889451
where:
bonds (distance) C4'-P energy: -25.262
bonds (distance) P-C4' energy: -31.556
flat angles C4'-P-C4' energy: -12.463
flat angles P-C4'-P energy: -15.471
tors. eta vs tors. theta energy: -2.137
Dist. restrs. and SS energy: 13.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 215
Temperature: 1.350000
Total energy: -143.721186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.721186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.257424 (E_RNA)
where:
Base-Base interactions energy: -53.317
where: short stacking energy: -39.467
Base-Backbone interact. energy: -0.829
local terms energy: -97.111412
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -27.817
flat angles P-C4'-P energy: -5.873
tors. eta vs tors. theta energy: -1.608
Dist. restrs. and SS energy: 7.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -543.535524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.535524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.371549 (E_RNA)
where:
Base-Base interactions energy: -384.451
where: short stacking energy: -148.304
Base-Backbone interact. energy: -3.018
local terms energy: -167.903149
where:
bonds (distance) C4'-P energy: -30.540
bonds (distance) P-C4' energy: -34.369
flat angles C4'-P-C4' energy: -36.722
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -43.416
Dist. restrs. and SS energy: 11.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -500.447327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.447327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.237925 (E_RNA)
where:
Base-Base interactions energy: -330.119
where: short stacking energy: -150.160
Base-Backbone interact. energy: -0.451
local terms energy: -181.668157
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -36.223
flat angles C4'-P-C4' energy: -38.633
flat angles P-C4'-P energy: -27.421
tors. eta vs tors. theta energy: -48.430
Dist. restrs. and SS energy: 11.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -462.299360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.299360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.782419 (E_RNA)
where:
Base-Base interactions energy: -310.957
where: short stacking energy: -109.305
Base-Backbone interact. energy: 0.427
local terms energy: -157.252344
where:
bonds (distance) C4'-P energy: -32.514
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -35.987
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -34.887
Dist. restrs. and SS energy: 5.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -444.450884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.450884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.078521 (E_RNA)
where:
Base-Base interactions energy: -311.140
where: short stacking energy: -126.528
Base-Backbone interact. energy: -0.712
local terms energy: -148.226082
where:
bonds (distance) C4'-P energy: -27.521
bonds (distance) P-C4' energy: -30.107
flat angles C4'-P-C4' energy: -29.702
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -41.326
Dist. restrs. and SS energy: 15.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -422.677534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.677534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.108380 (E_RNA)
where:
Base-Base interactions energy: -281.853
where: short stacking energy: -127.147
Base-Backbone interact. energy: 0.191
local terms energy: -152.446421
where:
bonds (distance) C4'-P energy: -35.311
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -25.105
tors. eta vs tors. theta energy: -34.076
Dist. restrs. and SS energy: 11.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -293.678698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.678698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.489241 (E_RNA)
where:
Base-Base interactions energy: -176.732
where: short stacking energy: -89.943
Base-Backbone interact. energy: -0.700
local terms energy: -125.057472
where:
bonds (distance) C4'-P energy: -33.940
bonds (distance) P-C4' energy: -33.935
flat angles C4'-P-C4' energy: -25.101
flat angles P-C4'-P energy: -8.370
tors. eta vs tors. theta energy: -23.712
Dist. restrs. and SS energy: 8.811 (S_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: 216
Temperature: 1.200000
Total energy: -306.171651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.171651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.654272 (E_RNA)
where:
Base-Base interactions energy: -207.294
where: short stacking energy: -86.807
Base-Backbone interact. energy: -0.264
local terms energy: -115.096324
where:
bonds (distance) C4'-P energy: -24.945
bonds (distance) P-C4' energy: -32.734
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -13.092
tors. eta vs tors. theta energy: -16.962
Dist. restrs. and SS energy: 16.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -257.435002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.435002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.062051 (E_RNA)
where:
Base-Base interactions energy: -140.359
where: short stacking energy: -76.208
Base-Backbone interact. energy: -0.295
local terms energy: -127.407525
where:
bonds (distance) C4'-P energy: -39.865
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -23.558
flat angles P-C4'-P energy: -15.663
tors. eta vs tors. theta energy: -14.455
Dist. restrs. and SS energy: 10.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 216
Temperature: 1.300000
Total energy: -150.377162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.377162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.750051 (E_RNA)
where:
Base-Base interactions energy: -60.461
where: short stacking energy: -44.629
Base-Backbone interact. energy: -1.297
local terms energy: -96.992066
where:
bonds (distance) C4'-P energy: -29.077
bonds (distance) P-C4' energy: -18.924
flat angles C4'-P-C4' energy: -23.420
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -7.556
Dist. restrs. and SS energy: 8.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -153.773046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.773046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.837837 (E_RNA)
where:
Base-Base interactions energy: -67.151
where: short stacking energy: -47.008
Base-Backbone interact. energy: -0.550
local terms energy: -99.136976
where:
bonds (distance) C4'-P energy: -32.662
bonds (distance) P-C4' energy: -25.000
flat angles C4'-P-C4' energy: -26.448
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: 2.929
Dist. restrs. and SS energy: 13.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -538.175030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.175030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.172087 (E_RNA)
where:
Base-Base interactions energy: -379.268
where: short stacking energy: -150.793
Base-Backbone interact. energy: -1.192
local terms energy: -171.712141
where:
bonds (distance) C4'-P energy: -36.149
bonds (distance) P-C4' energy: -34.012
flat angles C4'-P-C4' energy: -40.883
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -44.336
Dist. restrs. and SS energy: 13.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -493.286474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.286474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.347794 (E_RNA)
where:
Base-Base interactions energy: -336.092
where: short stacking energy: -147.894
Base-Backbone interact. energy: -2.626
local terms energy: -166.630152
where:
bonds (distance) C4'-P energy: -23.114
bonds (distance) P-C4' energy: -32.818
flat angles C4'-P-C4' energy: -35.693
flat angles P-C4'-P energy: -25.142
tors. eta vs tors. theta energy: -49.862
Dist. restrs. and SS energy: 12.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -439.935774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.935774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.040199 (E_RNA)
where:
Base-Base interactions energy: -285.727
where: short stacking energy: -121.181
Base-Backbone interact. energy: -0.711
local terms energy: -159.620602
where:
bonds (distance) C4'-P energy: -30.457
bonds (distance) P-C4' energy: -35.643
flat angles C4'-P-C4' energy: -36.958
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -36.022
Dist. restrs. and SS energy: 6.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -442.056184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.056184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.213564 (E_RNA)
where:
Base-Base interactions energy: -299.972
where: short stacking energy: -132.923
Base-Backbone interact. energy: -0.279
local terms energy: -155.962296
where:
bonds (distance) C4'-P energy: -32.667
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -36.401
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -34.426
Dist. restrs. and SS energy: 14.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -424.981755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.981755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.904469 (E_RNA)
where:
Base-Base interactions energy: -290.305
where: short stacking energy: -113.051
Base-Backbone interact. energy: -1.412
local terms energy: -144.186781
where:
bonds (distance) C4'-P energy: -36.396
bonds (distance) P-C4' energy: -29.685
flat angles C4'-P-C4' energy: -25.707
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -32.854
Dist. restrs. and SS energy: 10.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 217
Temperature: 1.150000
Total energy: -357.187195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.187195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.020132 (E_RNA)
where:
Base-Base interactions energy: -229.465
where: short stacking energy: -105.665
Base-Backbone interact. energy: -0.389
local terms energy: -150.165841
where:
bonds (distance) C4'-P energy: -30.485
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -36.084
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -31.194
Dist. restrs. and SS energy: 22.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 217
Temperature: 1.200000
Total energy: -266.914015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.914015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.928437 (E_RNA)
where:
Base-Base interactions energy: -162.510
where: short stacking energy: -69.823
Base-Backbone interact. energy: 2.980
local terms energy: -115.397914
where:
bonds (distance) C4'-P energy: -33.346
bonds (distance) P-C4' energy: -29.423
flat angles C4'-P-C4' energy: -17.084
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: -16.612
Dist. restrs. and SS energy: 8.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -222.444988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.444988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.147523 (E_RNA)
where:
Base-Base interactions energy: -141.763
where: short stacking energy: -58.303
Base-Backbone interact. energy: 0.272
local terms energy: -101.115398
where:
bonds (distance) C4'-P energy: -33.777
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -24.065
flat angles P-C4'-P energy: -9.192
tors. eta vs tors. theta energy: -7.048
Dist. restrs. and SS energy: 19.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 217
Temperature: 1.300000
Total energy: -158.848138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.848138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.934072 (E_RNA)
where:
Base-Base interactions energy: -74.841
where: short stacking energy: -39.023
Base-Backbone interact. energy: -1.223
local terms energy: -95.870418
where:
bonds (distance) C4'-P energy: -26.526
bonds (distance) P-C4' energy: -35.298
flat angles C4'-P-C4' energy: -20.815
flat angles P-C4'-P energy: -19.071
tors. eta vs tors. theta energy: 5.839
Dist. restrs. and SS energy: 13.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -150.103762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.103762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.291019 (E_RNA)
where:
Base-Base interactions energy: -55.128
where: short stacking energy: -38.432
Base-Backbone interact. energy: -1.014
local terms energy: -116.149684
where:
bonds (distance) C4'-P energy: -30.570
bonds (distance) P-C4' energy: -37.652
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -11.910
tors. eta vs tors. theta energy: -6.828
Dist. restrs. and SS energy: 22.187 (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: 218
Temperature: 0.900000
Total energy: -496.496850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.496850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.668173 (E_RNA)
where:
Base-Base interactions energy: -327.665
where: short stacking energy: -156.906
Base-Backbone interact. energy: -0.503
local terms energy: -179.500102
where:
bonds (distance) C4'-P energy: -28.688
bonds (distance) P-C4' energy: -38.662
flat angles C4'-P-C4' energy: -39.638
flat angles P-C4'-P energy: -21.965
tors. eta vs tors. theta energy: -50.547
Dist. restrs. and SS energy: 11.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 218
Temperature: 0.950000
Total energy: -517.456401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.456401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.048496 (E_RNA)
where:
Base-Base interactions energy: -360.973
where: short stacking energy: -143.674
Base-Backbone interact. energy: -1.433
local terms energy: -171.642201
where:
bonds (distance) C4'-P energy: -27.255
bonds (distance) P-C4' energy: -35.978
flat angles C4'-P-C4' energy: -37.493
flat angles P-C4'-P energy: -27.894
tors. eta vs tors. theta energy: -43.021
Dist. restrs. and SS energy: 16.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -449.127046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.127046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.463992 (E_RNA)
where:
Base-Base interactions energy: -309.595
where: short stacking energy: -120.941
Base-Backbone interact. energy: -0.470
local terms energy: -151.399079
where:
bonds (distance) C4'-P energy: -36.056
bonds (distance) P-C4' energy: -27.443
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -22.258
tors. eta vs tors. theta energy: -35.705
Dist. restrs. and SS energy: 12.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 218
Temperature: 1.050000
Total energy: -448.576756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.576756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.599549 (E_RNA)
where:
Base-Base interactions energy: -322.278
where: short stacking energy: -128.861
Base-Backbone interact. energy: -1.093
local terms energy: -136.228102
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -27.435
flat angles C4'-P-C4' energy: -30.392
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -37.288
Dist. restrs. and SS energy: 11.023 (S_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: 218
Temperature: 1.100000
Total energy: -428.730130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.730130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.502025 (E_RNA)
where:
Base-Base interactions energy: -292.087
where: short stacking energy: -131.559
Base-Backbone interact. energy: -0.649
local terms energy: -144.766219
where:
bonds (distance) C4'-P energy: -26.022
bonds (distance) P-C4' energy: -31.573
flat angles C4'-P-C4' energy: -30.069
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -35.732
Dist. restrs. and SS energy: 8.772 (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: 5
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -320.110125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.110125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.369779 (E_RNA)
where:
Base-Base interactions energy: -201.522
where: short stacking energy: -89.642
Base-Backbone interact. energy: -2.404
local terms energy: -129.444022
where:
bonds (distance) C4'-P energy: -28.240
bonds (distance) P-C4' energy: -28.617
flat angles C4'-P-C4' energy: -30.282
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -21.449
Dist. restrs. and SS energy: 13.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -258.779424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.779424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.247419 (E_RNA)
where:
Base-Base interactions energy: -154.704
where: short stacking energy: -69.817
Base-Backbone interact. energy: -1.121
local terms energy: -116.422242
where:
bonds (distance) C4'-P energy: -24.962
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -18.751
tors. eta vs tors. theta energy: -13.559
Dist. restrs. and SS energy: 13.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -227.369203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.369203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.757406 (E_RNA)
where:
Base-Base interactions energy: -128.983
where: short stacking energy: -58.238
Base-Backbone interact. energy: -0.121
local terms energy: -109.653846
where:
bonds (distance) C4'-P energy: -27.908
bonds (distance) P-C4' energy: -24.648
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: -14.137
Dist. restrs. and SS energy: 11.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -157.129209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.129209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.184261 (E_RNA)
where:
Base-Base interactions energy: -73.179
where: short stacking energy: -47.092
Base-Backbone interact. energy: -0.182
local terms energy: -95.823109
where:
bonds (distance) C4'-P energy: -29.818
bonds (distance) P-C4' energy: -21.160
flat angles C4'-P-C4' energy: -28.534
flat angles P-C4'-P energy: -12.600
tors. eta vs tors. theta energy: -3.711
Dist. restrs. and SS energy: 12.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 218
Temperature: 1.350000
Total energy: -145.086315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.086315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.723232 (E_RNA)
where:
Base-Base interactions energy: -76.503
where: short stacking energy: -42.921
Base-Backbone interact. energy: 5.638
local terms energy: -92.857527
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -31.451
flat angles C4'-P-C4' energy: -16.861
flat angles P-C4'-P energy: -20.528
tors. eta vs tors. theta energy: 5.372
Dist. restrs. and SS energy: 18.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -496.227732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.227732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.612543 (E_RNA)
where:
Base-Base interactions energy: -336.016
where: short stacking energy: -150.648
Base-Backbone interact. energy: -0.331
local terms energy: -173.265738
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -36.299
flat angles C4'-P-C4' energy: -33.832
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -48.510
Dist. restrs. and SS energy: 13.385 (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: 3
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -504.864336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.864336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.345742 (E_RNA)
where:
Base-Base interactions energy: -365.144
where: short stacking energy: -128.810
Base-Backbone interact. energy: -0.659
local terms energy: -152.542638
where:
bonds (distance) C4'-P energy: -31.998
bonds (distance) P-C4' energy: -33.890
flat angles C4'-P-C4' energy: -33.202
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 13.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 219
Temperature: 1.000000
Total energy: -454.776926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.776926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.826356 (E_RNA)
where:
Base-Base interactions energy: -313.647
where: short stacking energy: -128.277
Base-Backbone interact. energy: -0.827
local terms energy: -159.352344
where:
bonds (distance) C4'-P energy: -26.691
bonds (distance) P-C4' energy: -35.098
flat angles C4'-P-C4' energy: -37.457
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -38.271
Dist. restrs. and SS energy: 19.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -478.239522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.239522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.698476 (E_RNA)
where:
Base-Base interactions energy: -322.296
where: short stacking energy: -135.322
Base-Backbone interact. energy: -2.389
local terms energy: -163.012902
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -26.509
flat angles C4'-P-C4' energy: -37.199
flat angles P-C4'-P energy: -26.449
tors. eta vs tors. theta energy: -43.286
Dist. restrs. and SS energy: 9.459 (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: 1
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -408.286329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.286329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.042018 (E_RNA)
where:
Base-Base interactions energy: -261.717
where: short stacking energy: -100.109
Base-Backbone interact. energy: -0.774
local terms energy: -155.551674
where:
bonds (distance) C4'-P energy: -29.452
bonds (distance) P-C4' energy: -30.334
flat angles C4'-P-C4' energy: -38.566
flat angles P-C4'-P energy: -22.071
tors. eta vs tors. theta energy: -35.129
Dist. restrs. and SS energy: 9.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -312.365460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.365460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.579474 (E_RNA)
where:
Base-Base interactions energy: -206.503
where: short stacking energy: -88.967
Base-Backbone interact. energy: 0.794
local terms energy: -118.870985
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -11.005
tors. eta vs tors. theta energy: -18.308
Dist. restrs. and SS energy: 12.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -251.100004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.100004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.167880 (E_RNA)
where:
Base-Base interactions energy: -157.585
where: short stacking energy: -80.113
Base-Backbone interact. energy: -1.341
local terms energy: -109.242649
where:
bonds (distance) C4'-P energy: -22.374
bonds (distance) P-C4' energy: -28.656
flat angles C4'-P-C4' energy: -25.206
flat angles P-C4'-P energy: -16.734
tors. eta vs tors. theta energy: -16.272
Dist. restrs. and SS energy: 17.068 (S_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: 219
Temperature: 1.250000
Total energy: -203.384879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.384879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.100472 (E_RNA)
where:
Base-Base interactions energy: -107.498
where: short stacking energy: -64.281
Base-Backbone interact. energy: 0.543
local terms energy: -112.144994
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -26.653
flat angles C4'-P-C4' energy: -33.674
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -7.747
Dist. restrs. and SS energy: 15.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 219
Temperature: 1.300000
Total energy: -198.190936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.190936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.170891 (E_RNA)
where:
Base-Base interactions energy: -118.643
where: short stacking energy: -46.661
Base-Backbone interact. energy: 0.594
local terms energy: -94.121814
where:
bonds (distance) C4'-P energy: -30.330
bonds (distance) P-C4' energy: -24.012
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: 0.965
Dist. restrs. and SS energy: 13.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -130.975630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.975630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.501908 (E_RNA)
where:
Base-Base interactions energy: -58.407
where: short stacking energy: -37.613
Base-Backbone interact. energy: 0.071
local terms energy: -89.166241
where:
bonds (distance) C4'-P energy: -25.115
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -25.972
flat angles P-C4'-P energy: -16.163
tors. eta vs tors. theta energy: 9.698
Dist. restrs. and SS energy: 16.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -507.389231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.389231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.182084 (E_RNA)
where:
Base-Base interactions energy: -359.616
where: short stacking energy: -150.299
Base-Backbone interact. energy: -4.102
local terms energy: -158.464799
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -36.721
flat angles P-C4'-P energy: -23.495
tors. eta vs tors. theta energy: -44.149
Dist. restrs. and SS energy: 14.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -501.862156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.862156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.534777 (E_RNA)
where:
Base-Base interactions energy: -333.198
where: short stacking energy: -153.959
Base-Backbone interact. energy: 0.041
local terms energy: -180.378214
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -40.083
flat angles C4'-P-C4' energy: -35.951
flat angles P-C4'-P energy: -26.426
tors. eta vs tors. theta energy: -48.773
Dist. restrs. and SS energy: 11.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -475.431193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.431193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.632453 (E_RNA)
where:
Base-Base interactions energy: -321.356
where: short stacking energy: -131.668
Base-Backbone interact. energy: -2.264
local terms energy: -160.011680
where:
bonds (distance) C4'-P energy: -26.608
bonds (distance) P-C4' energy: -37.012
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -23.406
tors. eta vs tors. theta energy: -39.667
Dist. restrs. and SS energy: 8.201 (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: 10
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -442.407972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.407972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.857876 (E_RNA)
where:
Base-Base interactions energy: -305.975
where: short stacking energy: -136.508
Base-Backbone interact. energy: 0.991
local terms energy: -152.873777
where:
bonds (distance) C4'-P energy: -35.662
bonds (distance) P-C4' energy: -30.921
flat angles C4'-P-C4' energy: -33.540
flat angles P-C4'-P energy: -13.839
tors. eta vs tors. theta energy: -38.912
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: 5, replica: 1
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -408.695049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.695049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.348965 (E_RNA)
where:
Base-Base interactions energy: -275.720
where: short stacking energy: -108.910
Base-Backbone interact. energy: 2.055
local terms energy: -144.683884
where:
bonds (distance) C4'-P energy: -29.565
bonds (distance) P-C4' energy: -33.696
flat angles C4'-P-C4' energy: -33.399
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -28.157
Dist. restrs. and SS energy: 9.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -334.006030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.006030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.139058 (E_RNA)
where:
Base-Base interactions energy: -210.621
where: short stacking energy: -105.753
Base-Backbone interact. energy: -0.450
local terms energy: -136.067993
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -33.147
flat angles C4'-P-C4' energy: -18.426
flat angles P-C4'-P energy: -23.418
tors. eta vs tors. theta energy: -31.453
Dist. restrs. and SS energy: 13.133 (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: 4
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -287.462371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.462371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.352800 (E_RNA)
where:
Base-Base interactions energy: -187.342
where: short stacking energy: -84.715
Base-Backbone interact. energy: 0.739
local terms energy: -119.750254
where:
bonds (distance) C4'-P energy: -24.759
bonds (distance) P-C4' energy: -30.492
flat angles C4'-P-C4' energy: -34.616
flat angles P-C4'-P energy: -10.837
tors. eta vs tors. theta energy: -19.046
Dist. restrs. and SS energy: 18.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -242.099127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.099127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.363973 (E_RNA)
where:
Base-Base interactions energy: -139.431
where: short stacking energy: -56.082
Base-Backbone interact. energy: 0.699
local terms energy: -114.632513
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -35.078
flat angles C4'-P-C4' energy: -24.476
flat angles P-C4'-P energy: -19.391
tors. eta vs tors. theta energy: -5.699
Dist. restrs. and SS energy: 11.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -195.739733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.739733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.815996 (E_RNA)
where:
Base-Base interactions energy: -106.294
where: short stacking energy: -59.669
Base-Backbone interact. energy: -2.855
local terms energy: -104.667219
where:
bonds (distance) C4'-P energy: -20.723
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -18.959
tors. eta vs tors. theta energy: -4.734
Dist. restrs. and SS energy: 18.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 220
Temperature: 1.350000
Total energy: -153.490260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.490260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.271899 (E_RNA)
where:
Base-Base interactions energy: -74.555
where: short stacking energy: -25.099
Base-Backbone interact. energy: -1.030
local terms energy: -94.687009
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -27.078
flat angles C4'-P-C4' energy: -19.015
flat angles P-C4'-P energy: -10.536
tors. eta vs tors. theta energy: -8.528
Dist. restrs. and SS energy: 16.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -515.548295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.548295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.024315 (E_RNA)
where:
Base-Base interactions energy: -356.439
where: short stacking energy: -151.970
Base-Backbone interact. energy: 0.299
local terms energy: -171.883792
where:
bonds (distance) C4'-P energy: -30.041
bonds (distance) P-C4' energy: -33.200
flat angles C4'-P-C4' energy: -35.947
flat angles P-C4'-P energy: -29.521
tors. eta vs tors. theta energy: -43.176
Dist. restrs. and SS energy: 12.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 221
Temperature: 0.950000
Total energy: -492.537297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.537297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.715994 (E_RNA)
where:
Base-Base interactions energy: -335.619
where: short stacking energy: -137.821
Base-Backbone interact. energy: -1.028
local terms energy: -170.069208
where:
bonds (distance) C4'-P energy: -37.816
bonds (distance) P-C4' energy: -33.518
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -44.088
Dist. restrs. and SS energy: 14.179 (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: 2
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -462.340240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.340240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.110648 (E_RNA)
where:
Base-Base interactions energy: -319.870
where: short stacking energy: -135.305
Base-Backbone interact. energy: -2.450
local terms energy: -157.113743
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -39.051
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -37.853
Dist. restrs. and SS energy: 16.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.323 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 221
Temperature: 1.050000
Total energy: -448.926182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.926182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.853795 (E_RNA)
where:
Base-Base interactions energy: -323.517
where: short stacking energy: -138.979
Base-Backbone interact. energy: -0.707
local terms energy: -139.629814
where:
bonds (distance) C4'-P energy: -19.244
bonds (distance) P-C4' energy: -27.158
flat angles C4'-P-C4' energy: -31.984
flat angles P-C4'-P energy: -25.669
tors. eta vs tors. theta energy: -35.575
Dist. restrs. and SS energy: 14.928 (S_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: 221
Temperature: 1.100000
Total energy: -428.738339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.738339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.400903 (E_RNA)
where:
Base-Base interactions energy: -274.664
where: short stacking energy: -116.174
Base-Backbone interact. energy: -3.179
local terms energy: -155.557816
where:
bonds (distance) C4'-P energy: -38.002
bonds (distance) P-C4' energy: -34.504
flat angles C4'-P-C4' energy: -26.715
flat angles P-C4'-P energy: -21.477
tors. eta vs tors. theta energy: -34.859
Dist. restrs. and SS energy: 4.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -348.341746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.341746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.590853 (E_RNA)
where:
Base-Base interactions energy: -230.251
where: short stacking energy: -105.854
Base-Backbone interact. energy: -2.321
local terms energy: -130.019252
where:
bonds (distance) C4'-P energy: -28.962
bonds (distance) P-C4' energy: -25.837
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -13.349
tors. eta vs tors. theta energy: -30.090
Dist. restrs. and SS energy: 14.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -300.444692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.444692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.656567 (E_RNA)
where:
Base-Base interactions energy: -188.022
where: short stacking energy: -86.330
Base-Backbone interact. energy: -1.405
local terms energy: -122.228733
where:
bonds (distance) C4'-P energy: -23.517
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -38.030
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -17.615
Dist. restrs. and SS energy: 11.212 (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: 6
=====================================
Write number: 221
Temperature: 1.250000
Total energy: -237.085196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.085196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.669452 (E_RNA)
where:
Base-Base interactions energy: -141.405
where: short stacking energy: -62.765
Base-Backbone interact. energy: -1.656
local terms energy: -112.608271
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -30.113
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -22.396
tors. eta vs tors. theta energy: -1.326
Dist. restrs. and SS energy: 18.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -179.808865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.808865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.772474 (E_RNA)
where:
Base-Base interactions energy: -105.965
where: short stacking energy: -49.606
Base-Backbone interact. energy: -0.672
local terms energy: -85.136175
where:
bonds (distance) C4'-P energy: -20.771
bonds (distance) P-C4' energy: -25.788
flat angles C4'-P-C4' energy: -23.675
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: -1.830
Dist. restrs. and SS energy: 11.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -168.884918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.884918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.754543 (E_RNA)
where:
Base-Base interactions energy: -77.941
where: short stacking energy: -44.809
Base-Backbone interact. energy: -0.317
local terms energy: -103.511387
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -35.417
flat angles C4'-P-C4' energy: -27.807
flat angles P-C4'-P energy: -18.916
tors. eta vs tors. theta energy: 2.497
Dist. restrs. and SS energy: 11.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -519.566747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.566747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.048731 (E_RNA)
where:
Base-Base interactions energy: -353.156
where: short stacking energy: -150.834
Base-Backbone interact. energy: -2.146
local terms energy: -177.746536
where:
bonds (distance) C4'-P energy: -33.196
bonds (distance) P-C4' energy: -36.743
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -25.189
tors. eta vs tors. theta energy: -46.113
Dist. restrs. and SS energy: 13.482 (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: 222
Temperature: 0.950000
Total energy: -486.041573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.041573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.224986 (E_RNA)
where:
Base-Base interactions energy: -326.526
where: short stacking energy: -144.733
Base-Backbone interact. energy: -0.218
local terms energy: -172.480815
where:
bonds (distance) C4'-P energy: -30.484
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -36.994
flat angles P-C4'-P energy: -23.239
tors. eta vs tors. theta energy: -46.258
Dist. restrs. and SS energy: 13.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -463.222110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.222110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.230530 (E_RNA)
where:
Base-Base interactions energy: -319.600
where: short stacking energy: -132.512
Base-Backbone interact. energy: -0.971
local terms energy: -157.660119
where:
bonds (distance) C4'-P energy: -32.637
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -36.924
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -37.676
Dist. restrs. and SS energy: 15.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -467.554782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.554782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.710879 (E_RNA)
where:
Base-Base interactions energy: -324.020
where: short stacking energy: -136.457
Base-Backbone interact. energy: -1.017
local terms energy: -153.674306
where:
bonds (distance) C4'-P energy: -31.359
bonds (distance) P-C4' energy: -31.632
flat angles C4'-P-C4' energy: -35.541
flat angles P-C4'-P energy: -19.593
tors. eta vs tors. theta energy: -35.550
Dist. restrs. and SS energy: 11.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -403.158871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.158871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.743640 (E_RNA)
where:
Base-Base interactions energy: -273.371
where: short stacking energy: -111.381
Base-Backbone interact. energy: 0.324
local terms energy: -137.697057
where:
bonds (distance) C4'-P energy: -23.543
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -31.448
flat angles P-C4'-P energy: -19.022
tors. eta vs tors. theta energy: -33.683
Dist. restrs. and SS energy: 7.585 (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: 4
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -331.118183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.118183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.813355 (E_RNA)
where:
Base-Base interactions energy: -222.078
where: short stacking energy: -94.294
Base-Backbone interact. energy: -0.721
local terms energy: -120.014221
where:
bonds (distance) C4'-P energy: -25.576
bonds (distance) P-C4' energy: -27.071
flat angles C4'-P-C4' energy: -31.445
flat angles P-C4'-P energy: -14.263
tors. eta vs tors. theta energy: -21.661
Dist. restrs. and SS energy: 11.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -300.536224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.536224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.921656 (E_RNA)
where:
Base-Base interactions energy: -186.592
where: short stacking energy: -79.804
Base-Backbone interact. energy: -0.465
local terms energy: -135.864529
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -36.409
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -17.709
tors. eta vs tors. theta energy: -24.180
Dist. restrs. and SS energy: 22.385 (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: 6
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -224.673407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.673407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.059399 (E_RNA)
where:
Base-Base interactions energy: -127.075
where: short stacking energy: -55.589
Base-Backbone interact. energy: 0.552
local terms energy: -118.537080
where:
bonds (distance) C4'-P energy: -35.406
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -26.429
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -5.786
Dist. restrs. and SS energy: 20.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 222
Temperature: 1.300000
Total energy: -173.427345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.427345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.534344 (E_RNA)
where:
Base-Base interactions energy: -87.206
where: short stacking energy: -55.024
Base-Backbone interact. energy: -0.646
local terms energy: -92.682697
where:
bonds (distance) C4'-P energy: -19.892
bonds (distance) P-C4' energy: -33.418
flat angles C4'-P-C4' energy: -20.088
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: 0.143
Dist. restrs. and SS energy: 7.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 222
Temperature: 1.350000
Total energy: -130.562032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.562032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.888810 (E_RNA)
where:
Base-Base interactions energy: -44.245
where: short stacking energy: -34.046
Base-Backbone interact. energy: 1.031
local terms energy: -109.674944
where:
bonds (distance) C4'-P energy: -29.165
bonds (distance) P-C4' energy: -28.318
flat angles C4'-P-C4' energy: -34.020
flat angles P-C4'-P energy: -21.686
tors. eta vs tors. theta energy: 3.514
Dist. restrs. and SS energy: 22.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -544.182940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.182940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.686287 (E_RNA)
where:
Base-Base interactions energy: -388.003
where: short stacking energy: -157.654
Base-Backbone interact. energy: -0.224
local terms energy: -167.458948
where:
bonds (distance) C4'-P energy: -35.072
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -36.563
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -46.100
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: 2, replica: 10
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -471.596460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.596460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.163627 (E_RNA)
where:
Base-Base interactions energy: -322.211
where: short stacking energy: -129.739
Base-Backbone interact. energy: -0.748
local terms energy: -164.205145
where:
bonds (distance) C4'-P energy: -36.091
bonds (distance) P-C4' energy: -37.631
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -36.579
Dist. restrs. and SS energy: 15.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -464.521553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.521553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.169889 (E_RNA)
where:
Base-Base interactions energy: -317.594
where: short stacking energy: -134.797
Base-Backbone interact. energy: -0.331
local terms energy: -160.245716
where:
bonds (distance) C4'-P energy: -27.138
bonds (distance) P-C4' energy: -35.281
flat angles C4'-P-C4' energy: -34.722
flat angles P-C4'-P energy: -18.037
tors. eta vs tors. theta energy: -45.068
Dist. restrs. and SS energy: 13.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -441.192232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.192232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.451055 (E_RNA)
where:
Base-Base interactions energy: -318.292
where: short stacking energy: -138.605
Base-Backbone interact. energy: 0.080
local terms energy: -133.238311
where:
bonds (distance) C4'-P energy: -28.070
bonds (distance) P-C4' energy: -27.866
flat angles C4'-P-C4' energy: -22.173
flat angles P-C4'-P energy: -20.278
tors. eta vs tors. theta energy: -34.850
Dist. restrs. and SS energy: 10.259 (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: 1
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -382.556500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.556500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.573116 (E_RNA)
where:
Base-Base interactions energy: -239.784
where: short stacking energy: -114.416
Base-Backbone interact. energy: 5.062
local terms energy: -157.850837
where:
bonds (distance) C4'-P energy: -36.340
bonds (distance) P-C4' energy: -36.612
flat angles C4'-P-C4' energy: -32.703
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 10.017 (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: 5
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -312.806741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.806741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.000120 (E_RNA)
where:
Base-Base interactions energy: -209.160
where: short stacking energy: -93.044
Base-Backbone interact. energy: 0.043
local terms energy: -127.883641
where:
bonds (distance) C4'-P energy: -34.159
bonds (distance) P-C4' energy: -30.948
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -19.859
tors. eta vs tors. theta energy: -18.573
Dist. restrs. and SS energy: 24.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -279.611509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.611509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.199073 (E_RNA)
where:
Base-Base interactions energy: -178.378
where: short stacking energy: -64.758
Base-Backbone interact. energy: 2.206
local terms energy: -121.027601
where:
bonds (distance) C4'-P energy: -27.961
bonds (distance) P-C4' energy: -25.946
flat angles C4'-P-C4' energy: -34.821
flat angles P-C4'-P energy: -15.618
tors. eta vs tors. theta energy: -16.681
Dist. restrs. and SS energy: 17.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -161.197258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.197258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.023329 (E_RNA)
where:
Base-Base interactions energy: -71.385
where: short stacking energy: -59.881
Base-Backbone interact. energy: 1.073
local terms energy: -107.500738
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -24.883
flat angles P-C4'-P energy: -20.074
tors. eta vs tors. theta energy: -7.426
Dist. restrs. and SS energy: 15.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 223
Temperature: 1.300000
Total energy: -198.405213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.405213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.229594 (E_RNA)
where:
Base-Base interactions energy: -115.978
where: short stacking energy: -65.182
Base-Backbone interact. energy: -0.223
local terms energy: -98.028367
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -32.253
flat angles C4'-P-C4' energy: -16.607
flat angles P-C4'-P energy: -18.949
tors. eta vs tors. theta energy: -5.652
Dist. restrs. and SS energy: 15.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 223
Temperature: 1.350000
Total energy: -154.506183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.506183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.074985 (E_RNA)
where:
Base-Base interactions energy: -78.079
where: short stacking energy: -34.254
Base-Backbone interact. energy: 1.151
local terms energy: -90.147045
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -27.035
flat angles P-C4'-P energy: -13.586
tors. eta vs tors. theta energy: 8.902
Dist. restrs. and SS energy: 12.569 (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: 3
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -535.393047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.393047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.629726 (E_RNA)
where:
Base-Base interactions energy: -373.130
where: short stacking energy: -155.221
Base-Backbone interact. energy: -0.668
local terms energy: -174.831600
where:
bonds (distance) C4'-P energy: -29.447
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -35.429
flat angles P-C4'-P energy: -31.128
tors. eta vs tors. theta energy: -49.393
Dist. restrs. and SS energy: 13.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 224
Temperature: 0.950000
Total energy: -460.896796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.896796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.998576 (E_RNA)
where:
Base-Base interactions energy: -321.470
where: short stacking energy: -125.276
Base-Backbone interact. energy: -1.081
local terms energy: -154.447536
where:
bonds (distance) C4'-P energy: -34.960
bonds (distance) P-C4' energy: -30.594
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -26.630
tors. eta vs tors. theta energy: -34.071
Dist. restrs. and SS energy: 16.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -465.843204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.843204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.784027 (E_RNA)
where:
Base-Base interactions energy: -308.473
where: short stacking energy: -134.250
Base-Backbone interact. energy: 0.402
local terms energy: -169.712701
where:
bonds (distance) C4'-P energy: -30.699
bonds (distance) P-C4' energy: -31.421
flat angles C4'-P-C4' energy: -35.441
flat angles P-C4'-P energy: -25.442
tors. eta vs tors. theta energy: -46.710
Dist. restrs. and SS energy: 11.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -438.742151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.742151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.423558 (E_RNA)
where:
Base-Base interactions energy: -308.070
where: short stacking energy: -132.647
Base-Backbone interact. energy: -1.342
local terms energy: -142.770951
where:
bonds (distance) C4'-P energy: -32.756
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -16.806
tors. eta vs tors. theta energy: -31.943
Dist. restrs. and SS energy: 12.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.759 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -414.801448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.801448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.159359 (E_RNA)
where:
Base-Base interactions energy: -291.983
where: short stacking energy: -103.718
Base-Backbone interact. energy: -1.162
local terms energy: -132.014677
where:
bonds (distance) C4'-P energy: -34.328
bonds (distance) P-C4' energy: -22.831
flat angles C4'-P-C4' energy: -33.610
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: -24.381
Dist. restrs. and SS energy: 10.358 (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: 5
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -286.660869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.660869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.557074 (E_RNA)
where:
Base-Base interactions energy: -183.923
where: short stacking energy: -82.469
Base-Backbone interact. energy: -1.249
local terms energy: -119.385460
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -30.234
flat angles C4'-P-C4' energy: -22.331
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -17.069
Dist. restrs. and SS energy: 17.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -293.620315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.620315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.584344 (E_RNA)
where:
Base-Base interactions energy: -177.371
where: short stacking energy: -69.757
Base-Backbone interact. energy: -1.499
local terms energy: -128.715116
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -36.462
flat angles C4'-P-C4' energy: -25.054
flat angles P-C4'-P energy: -24.705
tors. eta vs tors. theta energy: -16.398
Dist. restrs. and SS energy: 13.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -176.001516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.001516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.914286 (E_RNA)
where:
Base-Base interactions energy: -93.225
where: short stacking energy: -38.239
Base-Backbone interact. energy: -0.006
local terms energy: -98.127217
where:
bonds (distance) C4'-P energy: -29.126
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -18.546
tors. eta vs tors. theta energy: 2.458
Dist. restrs. and SS energy: 13.913 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.445 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -172.410187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.410187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.904149 (E_RNA)
where:
Base-Base interactions energy: -69.729
where: short stacking energy: -44.545
Base-Backbone interact. energy: -0.206
local terms energy: -115.968868
where:
bonds (distance) C4'-P energy: -35.572
bonds (distance) P-C4' energy: -28.013
flat angles C4'-P-C4' energy: -27.474
flat angles P-C4'-P energy: -14.465
tors. eta vs tors. theta energy: -10.445
Dist. restrs. and SS energy: 13.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 224
Temperature: 1.350000
Total energy: -149.562216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.562216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.078990 (E_RNA)
where:
Base-Base interactions energy: -67.948
where: short stacking energy: -47.239
Base-Backbone interact. energy: -0.924
local terms energy: -97.206803
where:
bonds (distance) C4'-P energy: -22.179
bonds (distance) P-C4' energy: -22.017
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -20.754
tors. eta vs tors. theta energy: -6.020
Dist. restrs. and SS energy: 16.517 (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: 3
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -542.765799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.765799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.775300 (E_RNA)
where:
Base-Base interactions energy: -377.504
where: short stacking energy: -161.947
Base-Backbone interact. energy: -1.991
local terms energy: -177.280057
where:
bonds (distance) C4'-P energy: -34.287
bonds (distance) P-C4' energy: -29.042
flat angles C4'-P-C4' energy: -38.946
flat angles P-C4'-P energy: -22.783
tors. eta vs tors. theta energy: -52.223
Dist. restrs. and SS energy: 14.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -460.679312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.679312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.209224 (E_RNA)
where:
Base-Base interactions energy: -312.192
where: short stacking energy: -147.013
Base-Backbone interact. energy: 0.138
local terms energy: -166.155210
where:
bonds (distance) C4'-P energy: -29.748
bonds (distance) P-C4' energy: -36.587
flat angles C4'-P-C4' energy: -35.782
flat angles P-C4'-P energy: -20.469
tors. eta vs tors. theta energy: -43.570
Dist. restrs. and SS energy: 17.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -444.990552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.990552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.423655 (E_RNA)
where:
Base-Base interactions energy: -304.983
where: short stacking energy: -112.714
Base-Backbone interact. energy: -1.544
local terms energy: -153.899735
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -39.213
flat angles C4'-P-C4' energy: -30.670
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -32.066
Dist. restrs. and SS energy: 15.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -445.544166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.544166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.667861 (E_RNA)
where:
Base-Base interactions energy: -310.989
where: short stacking energy: -123.536
Base-Backbone interact. energy: -0.947
local terms energy: -141.731201
where:
bonds (distance) C4'-P energy: -30.695
bonds (distance) P-C4' energy: -32.951
flat angles C4'-P-C4' energy: -24.788
flat angles P-C4'-P energy: -14.394
tors. eta vs tors. theta energy: -38.903
Dist. restrs. and SS energy: 8.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -413.437550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.437550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.072179 (E_RNA)
where:
Base-Base interactions energy: -279.923
where: short stacking energy: -109.201
Base-Backbone interact. energy: -1.703
local terms energy: -140.446105
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -30.603
flat angles P-C4'-P energy: -26.308
tors. eta vs tors. theta energy: -28.506
Dist. restrs. and SS energy: 8.635 (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: 4
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -308.765368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.765368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.705634 (E_RNA)
where:
Base-Base interactions energy: -192.666
where: short stacking energy: -92.724
Base-Backbone interact. energy: 0.995
local terms energy: -130.034657
where:
bonds (distance) C4'-P energy: -20.483
bonds (distance) P-C4' energy: -38.316
flat angles C4'-P-C4' energy: -33.147
flat angles P-C4'-P energy: -20.544
tors. eta vs tors. theta energy: -17.546
Dist. restrs. and SS energy: 12.940 (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: 5
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -293.152200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.152200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.488106 (E_RNA)
where:
Base-Base interactions energy: -192.305
where: short stacking energy: -80.484
Base-Backbone interact. energy: -0.460
local terms energy: -123.723529
where:
bonds (distance) C4'-P energy: -25.269
bonds (distance) P-C4' energy: -31.455
flat angles C4'-P-C4' energy: -28.644
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -21.627
Dist. restrs. and SS energy: 23.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -182.030703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.030703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.403600 (E_RNA)
where:
Base-Base interactions energy: -113.364
where: short stacking energy: -42.006
Base-Backbone interact. energy: -1.378
local terms energy: -79.662462
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -26.037
flat angles P-C4'-P energy: -9.361
tors. eta vs tors. theta energy: 10.996
Dist. restrs. and SS energy: 12.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 225
Temperature: 1.300000
Total energy: -222.284636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.284636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.828432 (E_RNA)
where:
Base-Base interactions energy: -132.325
where: short stacking energy: -56.837
Base-Backbone interact. energy: -0.294
local terms energy: -107.209465
where:
bonds (distance) C4'-P energy: -29.444
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -22.902
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -9.983
Dist. restrs. and SS energy: 17.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -124.280406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.280406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.556228 (E_RNA)
where:
Base-Base interactions energy: -54.810
where: short stacking energy: -42.739
Base-Backbone interact. energy: -0.156
local terms energy: -86.589848
where:
bonds (distance) C4'-P energy: -29.315
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -23.820
flat angles P-C4'-P energy: -13.329
tors. eta vs tors. theta energy: 5.729
Dist. restrs. and SS energy: 17.276 (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: 3
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -529.627827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.627827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.687913 (E_RNA)
where:
Base-Base interactions energy: -365.662
where: short stacking energy: -151.941
Base-Backbone interact. energy: -1.218
local terms energy: -176.807806
where:
bonds (distance) C4'-P energy: -37.382
bonds (distance) P-C4' energy: -34.295
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -51.402
Dist. restrs. and SS energy: 14.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -477.654226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.654226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.042771 (E_RNA)
where:
Base-Base interactions energy: -323.416
where: short stacking energy: -139.033
Base-Backbone interact. energy: -0.435
local terms energy: -167.191796
where:
bonds (distance) C4'-P energy: -32.537
bonds (distance) P-C4' energy: -31.946
flat angles C4'-P-C4' energy: -37.283
flat angles P-C4'-P energy: -22.765
tors. eta vs tors. theta energy: -42.661
Dist. restrs. and SS energy: 13.389 (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: 226
Temperature: 1.000000
Total energy: -464.639046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.639046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.581826 (E_RNA)
where:
Base-Base interactions energy: -326.234
where: short stacking energy: -123.477
Base-Backbone interact. energy: -0.631
local terms energy: -150.716935
where:
bonds (distance) C4'-P energy: -28.065
bonds (distance) P-C4' energy: -35.719
flat angles C4'-P-C4' energy: -35.759
flat angles P-C4'-P energy: -19.799
tors. eta vs tors. theta energy: -31.375
Dist. restrs. and SS energy: 12.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -443.865886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.865886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.416906 (E_RNA)
where:
Base-Base interactions energy: -301.012
where: short stacking energy: -114.196
Base-Backbone interact. energy: -1.503
local terms energy: -156.233483
where:
bonds (distance) C4'-P energy: -30.785
bonds (distance) P-C4' energy: -32.262
flat angles C4'-P-C4' energy: -34.748
flat angles P-C4'-P energy: -28.525
tors. eta vs tors. theta energy: -29.913
Dist. restrs. and SS energy: 14.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -409.192728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.192728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.706625 (E_RNA)
where:
Base-Base interactions energy: -279.743
where: short stacking energy: -111.111
Base-Backbone interact. energy: -0.597
local terms energy: -137.366376
where:
bonds (distance) C4'-P energy: -27.573
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -28.197
flat angles P-C4'-P energy: -24.041
tors. eta vs tors. theta energy: -27.381
Dist. restrs. and SS energy: 8.514 (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: 4
=====================================
Write number: 226
Temperature: 1.150000
Total energy: -331.615912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.615912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.926541 (E_RNA)
where:
Base-Base interactions energy: -210.970
where: short stacking energy: -87.280
Base-Backbone interact. energy: 0.422
local terms energy: -130.378507
where:
bonds (distance) C4'-P energy: -33.013
bonds (distance) P-C4' energy: -34.666
flat angles C4'-P-C4' energy: -22.303
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -23.292
Dist. restrs. and SS energy: 9.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -307.816316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.816316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.258014 (E_RNA)
where:
Base-Base interactions energy: -191.102
where: short stacking energy: -91.602
Base-Backbone interact. energy: -1.272
local terms energy: -128.884743
where:
bonds (distance) C4'-P energy: -35.449
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -28.084
flat angles P-C4'-P energy: -11.984
tors. eta vs tors. theta energy: -19.866
Dist. restrs. and SS energy: 13.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -151.647567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.647567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.759679 (E_RNA)
where:
Base-Base interactions energy: -68.911
where: short stacking energy: -38.934
Base-Backbone interact. energy: 2.458
local terms energy: -98.443825
where:
bonds (distance) C4'-P energy: -25.961
bonds (distance) P-C4' energy: -29.069
flat angles C4'-P-C4' energy: -24.958
flat angles P-C4'-P energy: -15.310
tors. eta vs tors. theta energy: -3.146
Dist. restrs. and SS energy: 12.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.137 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -207.754860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.754860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.770501 (E_RNA)
where:
Base-Base interactions energy: -145.147
where: short stacking energy: -63.169
Base-Backbone interact. energy: -1.781
local terms energy: -86.664993
where:
bonds (distance) C4'-P energy: -21.541
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -19.842
flat angles P-C4'-P energy: -17.749
tors. eta vs tors. theta energy: 3.378
Dist. restrs. and SS energy: 22.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.822 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 226
Temperature: 1.350000
Total energy: -148.251530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.251530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.606147 (E_RNA)
where:
Base-Base interactions energy: -85.249
where: short stacking energy: -34.410
Base-Backbone interact. energy: -0.874
local terms energy: -74.482770
where:
bonds (distance) C4'-P energy: -18.189
bonds (distance) P-C4' energy: -20.572
flat angles C4'-P-C4' energy: -25.580
flat angles P-C4'-P energy: -11.632
tors. eta vs tors. theta energy: 1.492
Dist. restrs. and SS energy: 12.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -527.523479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.523479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.574230 (E_RNA)
where:
Base-Base interactions energy: -360.786
where: short stacking energy: -159.428
Base-Backbone interact. energy: -1.077
local terms energy: -181.711129
where:
bonds (distance) C4'-P energy: -37.438
bonds (distance) P-C4' energy: -39.825
flat angles C4'-P-C4' energy: -34.409
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -47.686
Dist. restrs. and SS energy: 16.051 (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: 7
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -493.954942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.954942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.031317 (E_RNA)
where:
Base-Base interactions energy: -332.411
where: short stacking energy: -141.076
Base-Backbone interact. energy: -1.016
local terms energy: -175.604262
where:
bonds (distance) C4'-P energy: -31.215
bonds (distance) P-C4' energy: -38.974
flat angles C4'-P-C4' energy: -32.459
flat angles P-C4'-P energy: -27.480
tors. eta vs tors. theta energy: -45.476
Dist. restrs. and SS energy: 15.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -468.736813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.736813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.546053 (E_RNA)
where:
Base-Base interactions energy: -315.807
where: short stacking energy: -122.790
Base-Backbone interact. energy: -0.982
local terms energy: -163.756706
where:
bonds (distance) C4'-P energy: -36.525
bonds (distance) P-C4' energy: -33.358
flat angles C4'-P-C4' energy: -39.236
flat angles P-C4'-P energy: -21.693
tors. eta vs tors. theta energy: -32.945
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: 4, replica: 10
=====================================
Write number: 227
Temperature: 1.050000
Total energy: -435.764521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.764521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.087947 (E_RNA)
where:
Base-Base interactions energy: -306.885
where: short stacking energy: -128.323
Base-Backbone interact. energy: -1.070
local terms energy: -145.133295
where:
bonds (distance) C4'-P energy: -26.737
bonds (distance) P-C4' energy: -29.108
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -25.045
tors. eta vs tors. theta energy: -36.883
Dist. restrs. and SS energy: 17.323 (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: 227
Temperature: 1.100000
Total energy: -385.956788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.956788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.147710 (E_RNA)
where:
Base-Base interactions energy: -270.131
where: short stacking energy: -105.916
Base-Backbone interact. energy: -0.661
local terms energy: -125.356453
where:
bonds (distance) C4'-P energy: -26.074
bonds (distance) P-C4' energy: -23.807
flat angles C4'-P-C4' energy: -31.768
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -27.412
Dist. restrs. and SS energy: 10.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -308.829470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.829470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.388875 (E_RNA)
where:
Base-Base interactions energy: -179.433
where: short stacking energy: -82.360
Base-Backbone interact. energy: -0.714
local terms energy: -138.241745
where:
bonds (distance) C4'-P energy: -35.609
bonds (distance) P-C4' energy: -30.927
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -22.166
tors. eta vs tors. theta energy: -16.283
Dist. restrs. and SS energy: 9.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -294.983567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.983567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.736898 (E_RNA)
where:
Base-Base interactions energy: -194.754
where: short stacking energy: -90.574
Base-Backbone interact. energy: -0.872
local terms energy: -121.111156
where:
bonds (distance) C4'-P energy: -27.479
bonds (distance) P-C4' energy: -23.513
flat angles C4'-P-C4' energy: -34.169
flat angles P-C4'-P energy: -12.349
tors. eta vs tors. theta energy: -23.603
Dist. restrs. and SS energy: 21.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 227
Temperature: 1.250000
Total energy: -214.431709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.431709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.454846 (E_RNA)
where:
Base-Base interactions energy: -103.296
where: short stacking energy: -58.821
Base-Backbone interact. energy: -1.400
local terms energy: -123.759312
where:
bonds (distance) C4'-P energy: -35.762
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -34.696
flat angles P-C4'-P energy: -18.857
tors. eta vs tors. theta energy: -1.922
Dist. restrs. and SS energy: 14.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 227
Temperature: 1.300000
Total energy: -169.725496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.725496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.010731 (E_RNA)
where:
Base-Base interactions energy: -81.283
where: short stacking energy: -67.917
Base-Backbone interact. energy: -1.469
local terms energy: -101.258644
where:
bonds (distance) C4'-P energy: -25.181
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -27.173
flat angles P-C4'-P energy: -9.744
tors. eta vs tors. theta energy: -7.034
Dist. restrs. and SS energy: 14.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -134.093615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.093615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.065167 (E_RNA)
where:
Base-Base interactions energy: -47.168
where: short stacking energy: -38.692
Base-Backbone interact. energy: -0.129
local terms energy: -103.767629
where:
bonds (distance) C4'-P energy: -30.404
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -24.191
flat angles P-C4'-P energy: -16.308
tors. eta vs tors. theta energy: -2.833
Dist. restrs. and SS energy: 16.972 (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: 3
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -537.260407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.260407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.094100 (E_RNA)
where:
Base-Base interactions energy: -378.096
where: short stacking energy: -151.748
Base-Backbone interact. energy: -1.096
local terms energy: -170.902327
where:
bonds (distance) C4'-P energy: -35.046
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -36.997
flat angles P-C4'-P energy: -21.088
tors. eta vs tors. theta energy: -45.942
Dist. restrs. and SS energy: 12.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -486.247353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.247353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.069879 (E_RNA)
where:
Base-Base interactions energy: -342.929
where: short stacking energy: -148.318
Base-Backbone interact. energy: 0.243
local terms energy: -159.384003
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -34.480
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -19.515
tors. eta vs tors. theta energy: -43.055
Dist. restrs. and SS energy: 15.823 (S_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: 228
Temperature: 1.000000
Total energy: -455.795291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.097224 (E_RNA)
where:
Base-Base interactions energy: -298.010
where: short stacking energy: -127.422
Base-Backbone interact. energy: -1.966
local terms energy: -166.121223
where:
bonds (distance) C4'-P energy: -36.997
bonds (distance) P-C4' energy: -35.587
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -36.696
Dist. restrs. and SS energy: 10.302 (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: 10
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -448.515577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.515577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.578821 (E_RNA)
where:
Base-Base interactions energy: -320.189
where: short stacking energy: -135.697
Base-Backbone interact. energy: -0.825
local terms energy: -145.564724
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -23.958
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -26.653
tors. eta vs tors. theta energy: -38.572
Dist. restrs. and SS energy: 18.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -424.702087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.702087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.321523 (E_RNA)
where:
Base-Base interactions energy: -286.561
where: short stacking energy: -115.448
Base-Backbone interact. energy: -0.484
local terms energy: -145.276730
where:
bonds (distance) C4'-P energy: -23.715
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -34.795
flat angles P-C4'-P energy: -24.150
tors. eta vs tors. theta energy: -34.858
Dist. restrs. and SS energy: 7.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -331.999698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.999698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.162148 (E_RNA)
where:
Base-Base interactions energy: -217.483
where: short stacking energy: -88.994
Base-Backbone interact. energy: -1.342
local terms energy: -125.337272
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -35.475
flat angles C4'-P-C4' energy: -28.163
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: -17.527
Dist. restrs. and SS energy: 12.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -297.526938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.526938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.377488 (E_RNA)
where:
Base-Base interactions energy: -189.513
where: short stacking energy: -65.218
Base-Backbone interact. energy: -0.121
local terms energy: -130.743210
where:
bonds (distance) C4'-P energy: -32.917
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -30.496
flat angles P-C4'-P energy: -27.612
tors. eta vs tors. theta energy: -10.579
Dist. restrs. and SS energy: 22.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -211.186246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.186246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.231981 (E_RNA)
where:
Base-Base interactions energy: -131.518
where: short stacking energy: -61.703
Base-Backbone interact. energy: -0.040
local terms energy: -92.673268
where:
bonds (distance) C4'-P energy: -20.167
bonds (distance) P-C4' energy: -28.460
flat angles C4'-P-C4' energy: -21.799
flat angles P-C4'-P energy: -16.674
tors. eta vs tors. theta energy: -5.573
Dist. restrs. and SS energy: 13.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 228
Temperature: 1.300000
Total energy: -193.649717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.649717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.879083 (E_RNA)
where:
Base-Base interactions energy: -103.040
where: short stacking energy: -60.515
Base-Backbone interact. energy: 0.813
local terms energy: -104.652640
where:
bonds (distance) C4'-P energy: -26.910
bonds (distance) P-C4' energy: -29.736
flat angles C4'-P-C4' energy: -35.556
flat angles P-C4'-P energy: -10.263
tors. eta vs tors. theta energy: -2.188
Dist. restrs. and SS energy: 13.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -140.080682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.080682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.082090 (E_RNA)
where:
Base-Base interactions energy: -58.753
where: short stacking energy: -43.660
Base-Backbone interact. energy: 1.397
local terms energy: -105.726035
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -34.885
flat angles C4'-P-C4' energy: -21.925
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -1.674
Dist. restrs. and SS energy: 23.001 (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: 3
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -551.075081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.075081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.055489 (E_RNA)
where:
Base-Base interactions energy: -386.479
where: short stacking energy: -147.332
Base-Backbone interact. energy: -3.473
local terms energy: -175.103285
where:
bonds (distance) C4'-P energy: -35.627
bonds (distance) P-C4' energy: -31.300
flat angles C4'-P-C4' energy: -36.654
flat angles P-C4'-P energy: -23.164
tors. eta vs tors. theta energy: -48.358
Dist. restrs. and SS energy: 13.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -498.191603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.191603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.957652 (E_RNA)
where:
Base-Base interactions energy: -334.181
where: short stacking energy: -142.215
Base-Backbone interact. energy: -0.655
local terms energy: -177.120737
where:
bonds (distance) C4'-P energy: -34.238
bonds (distance) P-C4' energy: -35.076
flat angles C4'-P-C4' energy: -38.030
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 13.766 (S_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: 229
Temperature: 1.000000
Total energy: -464.364209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.364209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.550272 (E_RNA)
where:
Base-Base interactions energy: -315.819
where: short stacking energy: -129.212
Base-Backbone interact. energy: -0.640
local terms energy: -155.090949
where:
bonds (distance) C4'-P energy: -24.098
bonds (distance) P-C4' energy: -32.813
flat angles C4'-P-C4' energy: -35.709
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -39.411
Dist. restrs. and SS energy: 7.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 229
Temperature: 1.050000
Total energy: -444.345045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.345045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.194072 (E_RNA)
where:
Base-Base interactions energy: -314.558
where: short stacking energy: -127.600
Base-Backbone interact. energy: -0.510
local terms energy: -146.126112
where:
bonds (distance) C4'-P energy: -21.275
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -35.720
flat angles P-C4'-P energy: -22.329
tors. eta vs tors. theta energy: -37.268
Dist. restrs. and SS energy: 16.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -400.500385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.500385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.223912 (E_RNA)
where:
Base-Base interactions energy: -258.122
where: short stacking energy: -112.209
Base-Backbone interact. energy: -0.579
local terms energy: -150.522594
where:
bonds (distance) C4'-P energy: -25.498
bonds (distance) P-C4' energy: -34.475
flat angles C4'-P-C4' energy: -35.577
flat angles P-C4'-P energy: -14.805
tors. eta vs tors. theta energy: -40.168
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: 6, replica: 4
=====================================
Write number: 229
Temperature: 1.150000
Total energy: -335.167580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.167580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.323751 (E_RNA)
where:
Base-Base interactions energy: -218.432
where: short stacking energy: -106.966
Base-Backbone interact. energy: -0.660
local terms energy: -129.231622
where:
bonds (distance) C4'-P energy: -24.888
bonds (distance) P-C4' energy: -35.121
flat angles C4'-P-C4' energy: -22.338
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -27.889
Dist. restrs. and SS energy: 13.156 (S_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: 229
Temperature: 1.200000
Total energy: -298.989875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.989875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.170546 (E_RNA)
where:
Base-Base interactions energy: -194.507
where: short stacking energy: -79.739
Base-Backbone interact. energy: 2.312
local terms energy: -125.975668
where:
bonds (distance) C4'-P energy: -28.215
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -32.071
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -16.269
Dist. restrs. and SS energy: 19.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -246.426890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.426890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.548638 (E_RNA)
where:
Base-Base interactions energy: -142.548
where: short stacking energy: -68.548
Base-Backbone interact. energy: -0.396
local terms energy: -115.786903
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -30.640
flat angles C4'-P-C4' energy: -29.034
flat angles P-C4'-P energy: -15.063
tors. eta vs tors. theta energy: -12.660
Dist. restrs. and SS energy: 12.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.182 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -188.346227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.346227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.216791 (E_RNA)
where:
Base-Base interactions energy: -108.905
where: short stacking energy: -44.682
Base-Backbone interact. energy: -0.887
local terms energy: -106.425079
where:
bonds (distance) C4'-P energy: -29.644
bonds (distance) P-C4' energy: -32.593
flat angles C4'-P-C4' energy: -24.315
flat angles P-C4'-P energy: -16.595
tors. eta vs tors. theta energy: -3.278
Dist. restrs. and SS energy: 27.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -130.437419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.437419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.895127 (E_RNA)
where:
Base-Base interactions energy: -56.406
where: short stacking energy: -37.804
Base-Backbone interact. energy: -1.853
local terms energy: -84.636374
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -23.056
flat angles C4'-P-C4' energy: -19.229
flat angles P-C4'-P energy: -10.181
tors. eta vs tors. theta energy: -1.491
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: 3
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -546.274458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.274458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.543835 (E_RNA)
where:
Base-Base interactions energy: -389.011
where: short stacking energy: -146.427
Base-Backbone interact. energy: -1.921
local terms energy: -167.611769
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -32.019
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -26.747
tors. eta vs tors. theta energy: -47.760
Dist. restrs. and SS energy: 12.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -487.588180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.588180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.943580 (E_RNA)
where:
Base-Base interactions energy: -338.306
where: short stacking energy: -152.592
Base-Backbone interact. energy: -0.635
local terms energy: -167.211502
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -29.689
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -24.761
tors. eta vs tors. theta energy: -49.106
Dist. restrs. and SS energy: 17.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.209 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -469.553215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.553215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.551275 (E_RNA)
where:
Base-Base interactions energy: -330.493
where: short stacking energy: -138.046
Base-Backbone interact. energy: -1.711
local terms energy: -145.347001
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -37.557
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -12.970
tors. eta vs tors. theta energy: -43.315
Dist. restrs. and SS energy: 7.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -450.655393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.655393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.235941 (E_RNA)
where:
Base-Base interactions energy: -326.657
where: short stacking energy: -118.481
Base-Backbone interact. energy: 0.391
local terms energy: -138.970119
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -19.401
tors. eta vs tors. theta energy: -34.765
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: 5, replica: 1
=====================================
Write number: 230
Temperature: 1.100000
Total energy: -414.860944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.860944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.237579 (E_RNA)
where:
Base-Base interactions energy: -274.879
where: short stacking energy: -121.487
Base-Backbone interact. energy: -0.664
local terms energy: -146.694613
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -33.325
flat angles C4'-P-C4' energy: -32.051
flat angles P-C4'-P energy: -25.065
tors. eta vs tors. theta energy: -32.601
Dist. restrs. and SS energy: 7.377 (S_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: 230
Temperature: 1.150000
Total energy: -311.683955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.683955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.090911 (E_RNA)
where:
Base-Base interactions energy: -192.666
where: short stacking energy: -87.200
Base-Backbone interact. energy: -0.360
local terms energy: -128.064666
where:
bonds (distance) C4'-P energy: -20.284
bonds (distance) P-C4' energy: -32.077
flat angles C4'-P-C4' energy: -36.412
flat angles P-C4'-P energy: -22.834
tors. eta vs tors. theta energy: -16.458
Dist. restrs. and SS energy: 9.407 (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: 5
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -306.640778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.640778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.761822 (E_RNA)
where:
Base-Base interactions energy: -202.952
where: short stacking energy: -83.881
Base-Backbone interact. energy: -0.919
local terms energy: -124.890466
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -29.057
flat angles C4'-P-C4' energy: -32.094
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -17.755
Dist. restrs. and SS energy: 22.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -215.386873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.386873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.424126 (E_RNA)
where:
Base-Base interactions energy: -127.269
where: short stacking energy: -72.334
Base-Backbone interact. energy: 0.224
local terms energy: -102.378891
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -22.409
flat angles P-C4'-P energy: -12.658
tors. eta vs tors. theta energy: -11.375
Dist. restrs. and SS energy: 14.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 230
Temperature: 1.300000
Total energy: -154.276162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.276162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.375410 (E_RNA)
where:
Base-Base interactions energy: -66.258
where: short stacking energy: -43.755
Base-Backbone interact. energy: 2.409
local terms energy: -102.527338
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -31.040
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: 5.940
Dist. restrs. and SS energy: 12.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -197.907244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.907244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.646647 (E_RNA)
where:
Base-Base interactions energy: -122.842
where: short stacking energy: -57.672
Base-Backbone interact. energy: -1.263
local terms energy: -99.716853
where:
bonds (distance) C4'-P energy: -29.143
bonds (distance) P-C4' energy: -27.196
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -7.606
tors. eta vs tors. theta energy: -6.838
Dist. restrs. and SS energy: 24.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -543.710307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.710307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.763474 (E_RNA)
where:
Base-Base interactions energy: -381.316
where: short stacking energy: -150.859
Base-Backbone interact. energy: -1.613
local terms energy: -174.834739
where:
bonds (distance) C4'-P energy: -29.215
bonds (distance) P-C4' energy: -36.207
flat angles C4'-P-C4' energy: -38.459
flat angles P-C4'-P energy: -21.397
tors. eta vs tors. theta energy: -49.557
Dist. restrs. and SS energy: 14.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -499.064927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.064927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.477450 (E_RNA)
where:
Base-Base interactions energy: -351.690
where: short stacking energy: -150.378
Base-Backbone interact. energy: 1.165
local terms energy: -156.952685
where:
bonds (distance) C4'-P energy: -29.069
bonds (distance) P-C4' energy: -32.243
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -43.318
Dist. restrs. and SS energy: 8.413 (S_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: 1.000000
Total energy: -476.756581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.756581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.617914 (E_RNA)
where:
Base-Base interactions energy: -323.551
where: short stacking energy: -139.439
Base-Backbone interact. energy: -0.699
local terms energy: -167.368236
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -31.493
flat angles P-C4'-P energy: -27.735
tors. eta vs tors. theta energy: -46.866
Dist. restrs. and SS energy: 14.861 (S_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: 231
Temperature: 1.050000
Total energy: -416.150294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.150294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.730853 (E_RNA)
where:
Base-Base interactions energy: -275.455
where: short stacking energy: -128.107
Base-Backbone interact. energy: -0.657
local terms energy: -145.618919
where:
bonds (distance) C4'-P energy: -36.640
bonds (distance) P-C4' energy: -36.854
flat angles C4'-P-C4' energy: -29.329
flat angles P-C4'-P energy: -12.964
tors. eta vs tors. theta energy: -29.832
Dist. restrs. and SS energy: 5.581 (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: 10
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -423.194021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.194021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.528220 (E_RNA)
where:
Base-Base interactions energy: -302.097
where: short stacking energy: -112.284
Base-Backbone interact. energy: -0.343
local terms energy: -143.297734
where:
bonds (distance) C4'-P energy: -31.152
bonds (distance) P-C4' energy: -28.464
flat angles C4'-P-C4' energy: -30.122
flat angles P-C4'-P energy: -21.720
tors. eta vs tors. theta energy: -31.839
Dist. restrs. and SS energy: 19.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.209 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -311.871373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.871373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.631609 (E_RNA)
where:
Base-Base interactions energy: -178.771
where: short stacking energy: -97.409
Base-Backbone interact. energy: -0.999
local terms energy: -144.862301
where:
bonds (distance) C4'-P energy: -32.945
bonds (distance) P-C4' energy: -37.048
flat angles C4'-P-C4' energy: -31.357
flat angles P-C4'-P energy: -19.483
tors. eta vs tors. theta energy: -24.030
Dist. restrs. and SS energy: 12.760 (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: 5
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -316.995226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.995226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.368590 (E_RNA)
where:
Base-Base interactions energy: -201.804
where: short stacking energy: -94.299
Base-Backbone interact. energy: -0.613
local terms energy: -131.952343
where:
bonds (distance) C4'-P energy: -26.602
bonds (distance) P-C4' energy: -31.653
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -22.603
Dist. restrs. and SS energy: 17.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -226.081705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.081705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.538604 (E_RNA)
where:
Base-Base interactions energy: -150.039
where: short stacking energy: -67.390
Base-Backbone interact. energy: 0.610
local terms energy: -96.110108
where:
bonds (distance) C4'-P energy: -19.084
bonds (distance) P-C4' energy: -26.589
flat angles C4'-P-C4' energy: -21.093
flat angles P-C4'-P energy: -20.018
tors. eta vs tors. theta energy: -9.325
Dist. restrs. and SS energy: 19.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 231
Temperature: 1.300000
Total energy: -157.737706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.737706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.547758 (E_RNA)
where:
Base-Base interactions energy: -66.667
where: short stacking energy: -49.377
Base-Backbone interact. energy: -0.739
local terms energy: -105.141726
where:
bonds (distance) C4'-P energy: -34.979
bonds (distance) P-C4' energy: -21.541
flat angles C4'-P-C4' energy: -33.700
flat angles P-C4'-P energy: -14.063
tors. eta vs tors. theta energy: -0.859
Dist. restrs. and SS energy: 14.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -209.325211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.325211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.556702 (E_RNA)
where:
Base-Base interactions energy: -119.839
where: short stacking energy: -62.320
Base-Backbone interact. energy: 2.061
local terms energy: -103.670303
where:
bonds (distance) C4'-P energy: -27.936
bonds (distance) P-C4' energy: -27.126
flat angles C4'-P-C4' energy: -18.044
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -11.254
Dist. restrs. and SS energy: 11.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.891 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -546.533503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.533503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.533221 (E_RNA)
where:
Base-Base interactions energy: -389.151
where: short stacking energy: -158.654
Base-Backbone interact. energy: 0.458
local terms energy: -170.840300
where:
bonds (distance) C4'-P energy: -31.825
bonds (distance) P-C4' energy: -31.896
flat angles C4'-P-C4' energy: -36.164
flat angles P-C4'-P energy: -28.346
tors. eta vs tors. theta energy: -42.608
Dist. restrs. and SS energy: 13.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -505.177852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.177852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.916877 (E_RNA)
where:
Base-Base interactions energy: -337.178
where: short stacking energy: -144.240
Base-Backbone interact. energy: -0.335
local terms energy: -175.403923
where:
bonds (distance) C4'-P energy: -34.933
bonds (distance) P-C4' energy: -37.420
flat angles C4'-P-C4' energy: -35.616
flat angles P-C4'-P energy: -24.969
tors. eta vs tors. theta energy: -42.467
Dist. restrs. and SS energy: 7.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -470.905399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.905399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.690428 (E_RNA)
where:
Base-Base interactions energy: -315.104
where: short stacking energy: -136.761
Base-Backbone interact. energy: -0.779
local terms energy: -169.807332
where:
bonds (distance) C4'-P energy: -32.567
bonds (distance) P-C4' energy: -36.417
flat angles C4'-P-C4' energy: -33.683
flat angles P-C4'-P energy: -20.895
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 14.785 (S_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: 232
Temperature: 1.050000
Total energy: -439.270497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.270497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.173589 (E_RNA)
where:
Base-Base interactions energy: -298.223
where: short stacking energy: -138.745
Base-Backbone interact. energy: 1.545
local terms energy: -149.499912
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -36.988
Dist. restrs. and SS energy: 6.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -417.422255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.422255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.783157 (E_RNA)
where:
Base-Base interactions energy: -287.279
where: short stacking energy: -112.709
Base-Backbone interact. energy: -0.298
local terms energy: -144.205962
where:
bonds (distance) C4'-P energy: -36.565
bonds (distance) P-C4' energy: -27.992
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -13.778
tors. eta vs tors. theta energy: -36.641
Dist. restrs. and SS energy: 14.361 (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: 4
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -237.954165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.954165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.135626 (E_RNA)
where:
Base-Base interactions energy: -133.636
where: short stacking energy: -68.145
Base-Backbone interact. energy: -0.042
local terms energy: -119.457727
where:
bonds (distance) C4'-P energy: -23.371
bonds (distance) P-C4' energy: -35.825
flat angles C4'-P-C4' energy: -34.528
flat angles P-C4'-P energy: -19.006
tors. eta vs tors. theta energy: -6.727
Dist. restrs. and SS energy: 15.181 (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: 5
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -312.717622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.717622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.093808 (E_RNA)
where:
Base-Base interactions energy: -204.551
where: short stacking energy: -84.489
Base-Backbone interact. energy: -0.391
local terms energy: -125.151842
where:
bonds (distance) C4'-P energy: -30.931
bonds (distance) P-C4' energy: -35.246
flat angles C4'-P-C4' energy: -25.516
flat angles P-C4'-P energy: -16.806
tors. eta vs tors. theta energy: -16.653
Dist. restrs. and SS energy: 17.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 232
Temperature: 1.250000
Total energy: -247.126845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.126845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.713380 (E_RNA)
where:
Base-Base interactions energy: -149.672
where: short stacking energy: -71.192
Base-Backbone interact. energy: -0.369
local terms energy: -112.671780
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -27.678
flat angles P-C4'-P energy: -8.312
tors. eta vs tors. theta energy: -16.858
Dist. restrs. and SS energy: 15.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 232
Temperature: 1.300000
Total energy: -218.678578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.678578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.031591 (E_RNA)
where:
Base-Base interactions energy: -144.707
where: short stacking energy: -62.848
Base-Backbone interact. energy: -0.443
local terms energy: -96.880830
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -21.374
flat angles P-C4'-P energy: -15.559
tors. eta vs tors. theta energy: -9.023
Dist. restrs. and SS energy: 23.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 232
Temperature: 1.350000
Total energy: -147.660681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.660681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.835401 (E_RNA)
where:
Base-Base interactions energy: -51.573
where: short stacking energy: -42.930
Base-Backbone interact. energy: -0.681
local terms energy: -102.581380
where:
bonds (distance) C4'-P energy: -29.548
bonds (distance) P-C4' energy: -33.558
flat angles C4'-P-C4' energy: -28.766
flat angles P-C4'-P energy: -17.108
tors. eta vs tors. theta energy: 6.398
Dist. restrs. and SS energy: 7.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -536.227372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.227372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.751335 (E_RNA)
where:
Base-Base interactions energy: -375.991
where: short stacking energy: -152.750
Base-Backbone interact. energy: -1.449
local terms energy: -172.311970
where:
bonds (distance) C4'-P energy: -31.371
bonds (distance) P-C4' energy: -33.229
flat angles C4'-P-C4' energy: -35.002
flat angles P-C4'-P energy: -22.505
tors. eta vs tors. theta energy: -50.204
Dist. restrs. and SS energy: 13.524 (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: 233
Temperature: 0.950000
Total energy: -513.417993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.417993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.291709 (E_RNA)
where:
Base-Base interactions energy: -353.132
where: short stacking energy: -155.291
Base-Backbone interact. energy: -1.298
local terms energy: -166.861765
where:
bonds (distance) C4'-P energy: -29.672
bonds (distance) P-C4' energy: -35.976
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -22.828
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 7.874 (S_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: 233
Temperature: 1.000000
Total energy: -471.866085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.866085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.718093 (E_RNA)
where:
Base-Base interactions energy: -326.763
where: short stacking energy: -127.515
Base-Backbone interact. energy: -1.629
local terms energy: -159.515760
where:
bonds (distance) C4'-P energy: -29.418
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -37.357
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -36.810
Dist. restrs. and SS energy: 14.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -436.183144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.183144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.719879 (E_RNA)
where:
Base-Base interactions energy: -295.929
where: short stacking energy: -126.739
Base-Backbone interact. energy: -0.851
local terms energy: -146.652778
where:
bonds (distance) C4'-P energy: -28.835
bonds (distance) P-C4' energy: -30.482
flat angles C4'-P-C4' energy: -34.903
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -38.059
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -408.521757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.521757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.615109 (E_RNA)
where:
Base-Base interactions energy: -282.956
where: short stacking energy: -113.497
Base-Backbone interact. energy: -0.833
local terms energy: -144.826125
where:
bonds (distance) C4'-P energy: -30.508
bonds (distance) P-C4' energy: -31.440
flat angles C4'-P-C4' energy: -36.585
flat angles P-C4'-P energy: -15.574
tors. eta vs tors. theta energy: -30.719
Dist. restrs. and SS energy: 20.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -340.611850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.611850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.047984 (E_RNA)
where:
Base-Base interactions energy: -223.563
where: short stacking energy: -119.778
Base-Backbone interact. energy: -0.295
local terms energy: -140.190358
where:
bonds (distance) C4'-P energy: -37.192
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -24.542
flat angles P-C4'-P energy: -18.899
tors. eta vs tors. theta energy: -32.622
Dist. restrs. and SS energy: 23.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -220.401683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.401683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.004407 (E_RNA)
where:
Base-Base interactions energy: -117.975
where: short stacking energy: -65.444
Base-Backbone interact. energy: 0.670
local terms energy: -116.699311
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -30.043
flat angles C4'-P-C4' energy: -27.563
flat angles P-C4'-P energy: -23.726
tors. eta vs tors. theta energy: -9.508
Dist. restrs. and SS energy: 13.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -271.018585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.018585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.839090 (E_RNA)
where:
Base-Base interactions energy: -166.892
where: short stacking energy: -92.281
Base-Backbone interact. energy: 0.106
local terms energy: -119.053821
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -29.673
flat angles C4'-P-C4' energy: -22.775
flat angles P-C4'-P energy: -26.019
tors. eta vs tors. theta energy: -11.046
Dist. restrs. and SS energy: 14.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -158.020485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.020485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.828876 (E_RNA)
where:
Base-Base interactions energy: -57.443
where: short stacking energy: -41.251
Base-Backbone interact. energy: -1.183
local terms energy: -111.202930
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -35.300
flat angles C4'-P-C4' energy: -27.416
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -4.270
Dist. restrs. and SS energy: 11.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -174.185203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.185203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.096485 (E_RNA)
where:
Base-Base interactions energy: -102.648
where: short stacking energy: -46.941
Base-Backbone interact. energy: -2.074
local terms energy: -86.374715
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -21.764
flat angles P-C4'-P energy: -16.469
tors. eta vs tors. theta energy: 0.039
Dist. restrs. and SS energy: 16.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -539.720435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.720435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.284040 (E_RNA)
where:
Base-Base interactions energy: -378.128
where: short stacking energy: -147.864
Base-Backbone interact. energy: -3.720
local terms energy: -172.436185
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -36.856
flat angles P-C4'-P energy: -27.688
tors. eta vs tors. theta energy: -47.396
Dist. restrs. and SS energy: 14.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -506.698481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.698481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.172996 (E_RNA)
where:
Base-Base interactions energy: -354.068
where: short stacking energy: -145.557
Base-Backbone interact. energy: -0.639
local terms energy: -165.466485
where:
bonds (distance) C4'-P energy: -28.721
bonds (distance) P-C4' energy: -35.540
flat angles C4'-P-C4' energy: -36.421
flat angles P-C4'-P energy: -25.976
tors. eta vs tors. theta energy: -38.808
Dist. restrs. and SS energy: 13.475 (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: 1
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -443.647222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.647222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.806612 (E_RNA)
where:
Base-Base interactions energy: -284.769
where: short stacking energy: -114.943
Base-Backbone interact. energy: -1.512
local terms energy: -163.525454
where:
bonds (distance) C4'-P energy: -33.610
bonds (distance) P-C4' energy: -38.503
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -27.754
tors. eta vs tors. theta energy: -38.007
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: 4, replica: 7
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -419.079379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.079379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.784206 (E_RNA)
where:
Base-Base interactions energy: -268.205
where: short stacking energy: -114.406
Base-Backbone interact. energy: -0.466
local terms energy: -164.833826
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -40.086
flat angles C4'-P-C4' energy: -33.696
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -38.206
Dist. restrs. and SS energy: 13.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.721 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -427.573842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.573842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.383521 (E_RNA)
where:
Base-Base interactions energy: -295.945
where: short stacking energy: -122.458
Base-Backbone interact. energy: -0.476
local terms energy: -149.962469
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -29.753
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -35.980
Dist. restrs. and SS energy: 18.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -353.932292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.932292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.980359 (E_RNA)
where:
Base-Base interactions energy: -222.815
where: short stacking energy: -112.415
Base-Backbone interact. energy: -0.676
local terms energy: -147.489175
where:
bonds (distance) C4'-P energy: -27.121
bonds (distance) P-C4' energy: -32.611
flat angles C4'-P-C4' energy: -30.792
flat angles P-C4'-P energy: -21.711
tors. eta vs tors. theta energy: -35.254
Dist. restrs. and SS energy: 17.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -290.833260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.833260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.426717 (E_RNA)
where:
Base-Base interactions energy: -180.456
where: short stacking energy: -88.945
Base-Backbone interact. energy: -0.354
local terms energy: -125.616190
where:
bonds (distance) C4'-P energy: -30.811
bonds (distance) P-C4' energy: -27.454
flat angles C4'-P-C4' energy: -22.249
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -25.876
Dist. restrs. and SS energy: 15.593 (S_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: 234
Temperature: 1.250000
Total energy: -222.112423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.112423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.083369 (E_RNA)
where:
Base-Base interactions energy: -133.737
where: short stacking energy: -76.586
Base-Backbone interact. energy: 0.276
local terms energy: -101.622223
where:
bonds (distance) C4'-P energy: -28.018
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -25.395
flat angles P-C4'-P energy: -9.129
tors. eta vs tors. theta energy: -9.307
Dist. restrs. and SS energy: 12.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 234
Temperature: 1.300000
Total energy: -155.854982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.854982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.226382 (E_RNA)
where:
Base-Base interactions energy: -70.629
where: short stacking energy: -41.124
Base-Backbone interact. energy: -0.463
local terms energy: -100.134349
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -38.655
flat angles C4'-P-C4' energy: -16.006
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -0.044
Dist. restrs. and SS energy: 15.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -163.729263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.729263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.004761 (E_RNA)
where:
Base-Base interactions energy: -71.850
where: short stacking energy: -44.331
Base-Backbone interact. energy: 0.936
local terms energy: -101.091341
where:
bonds (distance) C4'-P energy: -24.656
bonds (distance) P-C4' energy: -27.557
flat angles C4'-P-C4' energy: -24.576
flat angles P-C4'-P energy: -20.062
tors. eta vs tors. theta energy: -4.241
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: 1, replica: 3
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -541.365426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.365426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.618233 (E_RNA)
where:
Base-Base interactions energy: -383.647
where: short stacking energy: -155.330
Base-Backbone interact. energy: -0.200
local terms energy: -170.771858
where:
bonds (distance) C4'-P energy: -30.470
bonds (distance) P-C4' energy: -37.186
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -44.988
Dist. restrs. and SS energy: 13.253 (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: 235
Temperature: 0.950000
Total energy: -508.654632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.654632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.551191 (E_RNA)
where:
Base-Base interactions energy: -354.702
where: short stacking energy: -142.796
Base-Backbone interact. energy: 1.956
local terms energy: -168.805241
where:
bonds (distance) C4'-P energy: -26.534
bonds (distance) P-C4' energy: -35.631
flat angles C4'-P-C4' energy: -36.803
flat angles P-C4'-P energy: -22.546
tors. eta vs tors. theta energy: -47.290
Dist. restrs. and SS energy: 12.897 (S_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: 235
Temperature: 1.000000
Total energy: -428.588339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.588339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.748930 (E_RNA)
where:
Base-Base interactions energy: -287.298
where: short stacking energy: -118.441
Base-Backbone interact. energy: -1.512
local terms energy: -154.250541
where:
bonds (distance) C4'-P energy: -33.399
bonds (distance) P-C4' energy: -33.862
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -23.422
tors. eta vs tors. theta energy: -30.999
Dist. restrs. and SS energy: 12.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.312 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -437.396593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.396593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.028442 (E_RNA)
where:
Base-Base interactions energy: -303.219
where: short stacking energy: -117.766
Base-Backbone interact. energy: 1.217
local terms energy: -157.026852
where:
bonds (distance) C4'-P energy: -32.352
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -34.164
flat angles P-C4'-P energy: -24.482
tors. eta vs tors. theta energy: -37.027
Dist. restrs. and SS energy: 21.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 235
Temperature: 1.100000
Total energy: -391.742932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.742932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.309108 (E_RNA)
where:
Base-Base interactions energy: -249.033
where: short stacking energy: -115.276
Base-Backbone interact. energy: 0.964
local terms energy: -158.239873
where:
bonds (distance) C4'-P energy: -34.712
bonds (distance) P-C4' energy: -32.458
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -19.133
tors. eta vs tors. theta energy: -38.330
Dist. restrs. and SS energy: 14.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -361.507694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.507694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.993118 (E_RNA)
where:
Base-Base interactions energy: -240.438
where: short stacking energy: -119.445
Base-Backbone interact. energy: -0.766
local terms energy: -139.789570
where:
bonds (distance) C4'-P energy: -22.518
bonds (distance) P-C4' energy: -27.037
flat angles C4'-P-C4' energy: -31.606
flat angles P-C4'-P energy: -27.238
tors. eta vs tors. theta energy: -31.390
Dist. restrs. and SS energy: 19.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -272.391460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.391460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.694843 (E_RNA)
where:
Base-Base interactions energy: -175.711
where: short stacking energy: -96.900
Base-Backbone interact. energy: -0.406
local terms energy: -119.577637
where:
bonds (distance) C4'-P energy: -29.600
bonds (distance) P-C4' energy: -30.245
flat angles C4'-P-C4' energy: -24.662
flat angles P-C4'-P energy: -17.195
tors. eta vs tors. theta energy: -17.876
Dist. restrs. and SS energy: 23.303 (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: 4
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -164.453223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.453223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.788962 (E_RNA)
where:
Base-Base interactions energy: -81.047
where: short stacking energy: -46.968
Base-Backbone interact. energy: 0.295
local terms energy: -93.036805
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -28.631
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: 2.859
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: 9, replica: 6
=====================================
Write number: 235
Temperature: 1.300000
Total energy: -189.667672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.667672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.255657 (E_RNA)
where:
Base-Base interactions energy: -102.765
where: short stacking energy: -73.738
Base-Backbone interact. energy: 0.206
local terms energy: -98.696714
where:
bonds (distance) C4'-P energy: -13.603
bonds (distance) P-C4' energy: -32.648
flat angles C4'-P-C4' energy: -26.895
flat angles P-C4'-P energy: -11.358
tors. eta vs tors. theta energy: -14.193
Dist. restrs. and SS energy: 11.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 235
Temperature: 1.350000
Total energy: -145.172775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.172775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.100044 (E_RNA)
where:
Base-Base interactions energy: -54.970
where: short stacking energy: -43.994
Base-Backbone interact. energy: 0.778
local terms energy: -105.184060
where:
bonds (distance) C4'-P energy: -29.451
bonds (distance) P-C4' energy: -26.412
flat angles C4'-P-C4' energy: -27.915
flat angles P-C4'-P energy: -17.053
tors. eta vs tors. theta energy: -4.354
Dist. restrs. and SS energy: 12.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -537.355626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.355626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.911621 (E_RNA)
where:
Base-Base interactions energy: -384.301
where: short stacking energy: -146.800
Base-Backbone interact. energy: -1.059
local terms energy: -163.551389
where:
bonds (distance) C4'-P energy: -28.818
bonds (distance) P-C4' energy: -37.993
flat angles C4'-P-C4' energy: -32.233
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -42.458
Dist. restrs. and SS energy: 11.556 (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: 2
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -501.326186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.326186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.907985 (E_RNA)
where:
Base-Base interactions energy: -352.604
where: short stacking energy: -136.168
Base-Backbone interact. energy: 0.429
local terms energy: -159.732996
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -31.106
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -45.179
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: 3, replica: 10
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -458.071091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.071091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.029179 (E_RNA)
where:
Base-Base interactions energy: -322.766
where: short stacking energy: -132.822
Base-Backbone interact. energy: -1.062
local terms energy: -152.201265
where:
bonds (distance) C4'-P energy: -27.760
bonds (distance) P-C4' energy: -27.937
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -23.101
tors. eta vs tors. theta energy: -38.489
Dist. restrs. and SS energy: 17.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -415.659474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.659474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.424145 (E_RNA)
where:
Base-Base interactions energy: -279.256
where: short stacking energy: -120.426
Base-Backbone interact. energy: -0.584
local terms energy: -147.583454
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -33.488
flat angles C4'-P-C4' energy: -30.105
flat angles P-C4'-P energy: -21.310
tors. eta vs tors. theta energy: -33.797
Dist. restrs. and SS energy: 11.765 (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: 7
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -381.637002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.637002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.833714 (E_RNA)
where:
Base-Base interactions energy: -243.903
where: short stacking energy: -116.568
Base-Backbone interact. energy: -0.813
local terms energy: -153.117166
where:
bonds (distance) C4'-P energy: -29.271
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -33.229
Dist. restrs. and SS energy: 16.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -361.168768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.168768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.527532 (E_RNA)
where:
Base-Base interactions energy: -246.734
where: short stacking energy: -102.021
Base-Backbone interact. energy: -1.142
local terms energy: -134.651851
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -21.016
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -18.252
tors. eta vs tors. theta energy: -32.629
Dist. restrs. and SS energy: 21.359 (S_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: 1.200000
Total energy: -255.105609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.105609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.582408 (E_RNA)
where:
Base-Base interactions energy: -152.764
where: short stacking energy: -62.501
Base-Backbone interact. energy: -0.973
local terms energy: -118.846032
where:
bonds (distance) C4'-P energy: -26.465
bonds (distance) P-C4' energy: -33.976
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -13.419
tors. eta vs tors. theta energy: -14.687
Dist. restrs. and SS energy: 17.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -173.354071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.354071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.751653 (E_RNA)
where:
Base-Base interactions energy: -88.530
where: short stacking energy: -64.270
Base-Backbone interact. energy: 0.168
local terms energy: -100.389556
where:
bonds (distance) C4'-P energy: -19.424
bonds (distance) P-C4' energy: -28.831
flat angles C4'-P-C4' energy: -26.832
flat angles P-C4'-P energy: -19.818
tors. eta vs tors. theta energy: -5.484
Dist. restrs. and SS energy: 15.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 236
Temperature: 1.300000
Total energy: -163.797649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.797649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.407500 (E_RNA)
where:
Base-Base interactions energy: -72.211
where: short stacking energy: -48.952
Base-Backbone interact. energy: -0.426
local terms energy: -102.770898
where:
bonds (distance) C4'-P energy: -27.898
bonds (distance) P-C4' energy: -25.094
flat angles C4'-P-C4' energy: -29.501
flat angles P-C4'-P energy: -15.756
tors. eta vs tors. theta energy: -4.521
Dist. restrs. and SS energy: 11.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 236
Temperature: 1.350000
Total energy: -143.300612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.300612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.907445 (E_RNA)
where:
Base-Base interactions energy: -68.331
where: short stacking energy: -33.009
Base-Backbone interact. energy: -1.487
local terms energy: -90.255724
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -20.940
flat angles P-C4'-P energy: -23.451
tors. eta vs tors. theta energy: 12.017
Dist. restrs. and SS energy: 15.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.167 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -545.511644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.511644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.468205 (E_RNA)
where:
Base-Base interactions energy: -389.655
where: short stacking energy: -158.049
Base-Backbone interact. energy: -2.331
local terms energy: -165.481752
where:
bonds (distance) C4'-P energy: -30.443
bonds (distance) P-C4' energy: -26.644
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -24.404
tors. eta vs tors. theta energy: -49.940
Dist. restrs. and SS energy: 11.957 (S_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: 237
Temperature: 0.950000
Total energy: -521.829655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.829655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.930092 (E_RNA)
where:
Base-Base interactions energy: -359.315
where: short stacking energy: -141.399
Base-Backbone interact. energy: -0.392
local terms energy: -169.223104
where:
bonds (distance) C4'-P energy: -33.552
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -46.924
Dist. restrs. and SS energy: 7.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -441.344814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.344814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.281185 (E_RNA)
where:
Base-Base interactions energy: -313.736
where: short stacking energy: -133.230
Base-Backbone interact. energy: -0.473
local terms energy: -148.072649
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -34.258
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -34.650
Dist. restrs. and SS energy: 20.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -414.618902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.618902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.494857 (E_RNA)
where:
Base-Base interactions energy: -279.613
where: short stacking energy: -119.426
Base-Backbone interact. energy: -0.415
local terms energy: -144.466410
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -31.974
flat angles C4'-P-C4' energy: -32.687
flat angles P-C4'-P energy: -14.288
tors. eta vs tors. theta energy: -34.902
Dist. restrs. and SS energy: 9.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -380.685240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.685240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.959774 (E_RNA)
where:
Base-Base interactions energy: -245.894
where: short stacking energy: -100.293
Base-Backbone interact. energy: -1.650
local terms energy: -146.416042
where:
bonds (distance) C4'-P energy: -35.486
bonds (distance) P-C4' energy: -33.172
flat angles C4'-P-C4' energy: -24.736
flat angles P-C4'-P energy: -19.475
tors. eta vs tors. theta energy: -33.547
Dist. restrs. and SS energy: 13.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -313.633308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.633308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.855554 (E_RNA)
where:
Base-Base interactions energy: -207.548
where: short stacking energy: -94.988
Base-Backbone interact. energy: -0.209
local terms energy: -122.098591
where:
bonds (distance) C4'-P energy: -19.378
bonds (distance) P-C4' energy: -29.070
flat angles C4'-P-C4' energy: -35.636
flat angles P-C4'-P energy: -14.688
tors. eta vs tors. theta energy: -23.326
Dist. restrs. and SS energy: 16.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 237
Temperature: 1.200000
Total energy: -270.511542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.511542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.160605 (E_RNA)
where:
Base-Base interactions energy: -153.368
where: short stacking energy: -95.204
Base-Backbone interact. energy: -0.498
local terms energy: -131.295487
where:
bonds (distance) C4'-P energy: -28.794
bonds (distance) P-C4' energy: -28.167
flat angles C4'-P-C4' energy: -24.723
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -30.356
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: 6
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -204.205792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.205792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.041620 (E_RNA)
where:
Base-Base interactions energy: -99.011
where: short stacking energy: -62.767
Base-Backbone interact. energy: 0.018
local terms energy: -113.048891
where:
bonds (distance) C4'-P energy: -27.690
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -30.322
flat angles P-C4'-P energy: -14.931
tors. eta vs tors. theta energy: -11.520
Dist. restrs. and SS energy: 7.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -174.390452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.390452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.675439 (E_RNA)
where:
Base-Base interactions energy: -83.984
where: short stacking energy: -49.770
Base-Backbone interact. energy: -0.098
local terms energy: -101.592929
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -28.256
flat angles C4'-P-C4' energy: -24.707
flat angles P-C4'-P energy: -17.544
tors. eta vs tors. theta energy: -9.060
Dist. restrs. and SS energy: 11.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -191.363655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.363655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.245564 (E_RNA)
where:
Base-Base interactions energy: -101.517
where: short stacking energy: -65.607
Base-Backbone interact. energy: -0.903
local terms energy: -105.825225
where:
bonds (distance) C4'-P energy: -30.220
bonds (distance) P-C4' energy: -23.211
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -8.243
Dist. restrs. and SS energy: 16.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -549.223175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.223175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.369627 (E_RNA)
where:
Base-Base interactions energy: -395.485
where: short stacking energy: -150.009
Base-Backbone interact. energy: 1.345
local terms energy: -168.229919
where:
bonds (distance) C4'-P energy: -28.857
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -33.745
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -49.428
Dist. restrs. and SS energy: 13.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -528.265995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.265995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.348097 (E_RNA)
where:
Base-Base interactions energy: -369.225
where: short stacking energy: -143.772
Base-Backbone interact. energy: -2.420
local terms energy: -164.702816
where:
bonds (distance) C4'-P energy: -28.579
bonds (distance) P-C4' energy: -28.573
flat angles C4'-P-C4' energy: -35.649
flat angles P-C4'-P energy: -25.287
tors. eta vs tors. theta energy: -46.614
Dist. restrs. and SS energy: 8.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -410.719617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.719617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.859343 (E_RNA)
where:
Base-Base interactions energy: -261.807
where: short stacking energy: -133.037
Base-Backbone interact. energy: -0.662
local terms energy: -155.390166
where:
bonds (distance) C4'-P energy: -32.647
bonds (distance) P-C4' energy: -37.692
flat angles C4'-P-C4' energy: -33.914
flat angles P-C4'-P energy: -22.526
tors. eta vs tors. theta energy: -28.610
Dist. restrs. and SS energy: 7.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -410.233937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.233937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.594720 (E_RNA)
where:
Base-Base interactions energy: -284.522
where: short stacking energy: -124.857
Base-Backbone interact. energy: -0.836
local terms energy: -144.236897
where:
bonds (distance) C4'-P energy: -27.903
bonds (distance) P-C4' energy: -37.080
flat angles C4'-P-C4' energy: -24.018
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -29.612
Dist. restrs. and SS energy: 19.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -350.599839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.599839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.879608 (E_RNA)
where:
Base-Base interactions energy: -231.534
where: short stacking energy: -108.035
Base-Backbone interact. energy: -0.521
local terms energy: -140.824427
where:
bonds (distance) C4'-P energy: -26.738
bonds (distance) P-C4' energy: -32.893
flat angles C4'-P-C4' energy: -25.936
flat angles P-C4'-P energy: -26.690
tors. eta vs tors. theta energy: -28.566
Dist. restrs. and SS energy: 22.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -347.099296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.099296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.527532 (E_RNA)
where:
Base-Base interactions energy: -218.488
where: short stacking energy: -109.121
Base-Backbone interact. energy: -0.112
local terms energy: -143.928195
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -28.689
flat angles C4'-P-C4' energy: -34.819
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -26.417
Dist. restrs. and SS energy: 15.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -243.188809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.188809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.386883 (E_RNA)
where:
Base-Base interactions energy: -149.731
where: short stacking energy: -58.339
Base-Backbone interact. energy: 1.190
local terms energy: -108.846038
where:
bonds (distance) C4'-P energy: -24.010
bonds (distance) P-C4' energy: -29.047
flat angles C4'-P-C4' energy: -28.920
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -9.080
Dist. restrs. and SS energy: 14.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -240.464551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.464551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.209385 (E_RNA)
where:
Base-Base interactions energy: -139.234
where: short stacking energy: -62.035
Base-Backbone interact. energy: -0.202
local terms energy: -122.772637
where:
bonds (distance) C4'-P energy: -30.837
bonds (distance) P-C4' energy: -34.161
flat angles C4'-P-C4' energy: -24.072
flat angles P-C4'-P energy: -21.896
tors. eta vs tors. theta energy: -11.806
Dist. restrs. and SS energy: 21.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -188.561368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.561368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.633053 (E_RNA)
where:
Base-Base interactions energy: -100.470
where: short stacking energy: -62.922
Base-Backbone interact. energy: 0.922
local terms energy: -102.084553
where:
bonds (distance) C4'-P energy: -23.091
bonds (distance) P-C4' energy: -26.782
flat angles C4'-P-C4' energy: -29.607
flat angles P-C4'-P energy: -17.030
tors. eta vs tors. theta energy: -5.575
Dist. restrs. and SS energy: 13.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -142.506593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.506593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.274350 (E_RNA)
where:
Base-Base interactions energy: -49.648
where: short stacking energy: -31.760
Base-Backbone interact. energy: -1.213
local terms energy: -100.412919
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -28.292
flat angles C4'-P-C4' energy: -29.420
flat angles P-C4'-P energy: -16.612
tors. eta vs tors. theta energy: 3.678
Dist. restrs. and SS energy: 8.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -544.456830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.456830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.796963 (E_RNA)
where:
Base-Base interactions energy: -389.569
where: short stacking energy: -159.667
Base-Backbone interact. energy: -0.654
local terms energy: -167.573770
where:
bonds (distance) C4'-P energy: -28.939
bonds (distance) P-C4' energy: -34.401
flat angles C4'-P-C4' energy: -31.888
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -47.617
Dist. restrs. and SS energy: 13.340 (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: 2
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -519.368232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.368232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.183113 (E_RNA)
where:
Base-Base interactions energy: -355.382
where: short stacking energy: -145.007
Base-Backbone interact. energy: -1.109
local terms energy: -170.692000
where:
bonds (distance) C4'-P energy: -32.455
bonds (distance) P-C4' energy: -36.858
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -49.044
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: 3, replica: 1
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -415.544319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.544319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.717882 (E_RNA)
where:
Base-Base interactions energy: -264.304
where: short stacking energy: -125.967
Base-Backbone interact. energy: -0.196
local terms energy: -159.217938
where:
bonds (distance) C4'-P energy: -31.433
bonds (distance) P-C4' energy: -30.892
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -25.175
tors. eta vs tors. theta energy: -38.798
Dist. restrs. and SS energy: 8.174 (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: 10
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -407.797935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.797935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.048083 (E_RNA)
where:
Base-Base interactions energy: -284.321
where: short stacking energy: -139.107
Base-Backbone interact. energy: -0.794
local terms energy: -143.933682
where:
bonds (distance) C4'-P energy: -31.147
bonds (distance) P-C4' energy: -22.035
flat angles C4'-P-C4' energy: -37.056
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -33.401
Dist. restrs. and SS energy: 21.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -339.309222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.309222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.780969 (E_RNA)
where:
Base-Base interactions energy: -197.556
where: short stacking energy: -98.866
Base-Backbone interact. energy: -0.460
local terms energy: -159.765591
where:
bonds (distance) C4'-P energy: -36.456
bonds (distance) P-C4' energy: -34.682
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -32.617
Dist. restrs. and SS energy: 18.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -263.205136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.205136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.397054 (E_RNA)
where:
Base-Base interactions energy: -141.321
where: short stacking energy: -71.947
Base-Backbone interact. energy: -0.340
local terms energy: -132.736034
where:
bonds (distance) C4'-P energy: -33.420
bonds (distance) P-C4' energy: -34.556
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -11.686
Dist. restrs. and SS energy: 11.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -331.633151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.633151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.033407 (E_RNA)
where:
Base-Base interactions energy: -201.935
where: short stacking energy: -91.308
Base-Backbone interact. energy: -0.136
local terms energy: -139.961952
where:
bonds (distance) C4'-P energy: -32.499
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -28.830
flat angles P-C4'-P energy: -21.887
tors. eta vs tors. theta energy: -26.513
Dist. restrs. and SS energy: 10.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -173.022178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.022178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.679055 (E_RNA)
where:
Base-Base interactions energy: -103.206
where: short stacking energy: -65.756
Base-Backbone interact. energy: -0.779
local terms energy: -86.694237
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -16.940
flat angles C4'-P-C4' energy: -26.758
flat angles P-C4'-P energy: -11.479
tors. eta vs tors. theta energy: -3.433
Dist. restrs. and SS energy: 17.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -229.854156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.854156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.721767 (E_RNA)
where:
Base-Base interactions energy: -144.506
where: short stacking energy: -66.100
Base-Backbone interact. energy: 3.482
local terms energy: -104.340019
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -28.067
flat angles C4'-P-C4' energy: -21.978
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -9.701
Dist. restrs. and SS energy: 14.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 239
Temperature: 1.350000
Total energy: -151.574703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.574703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.378762 (E_RNA)
where:
Base-Base interactions energy: -60.338
where: short stacking energy: -35.964
Base-Backbone interact. energy: 2.515
local terms energy: -103.555638
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -34.106
flat angles C4'-P-C4' energy: -20.573
flat angles P-C4'-P energy: -18.957
tors. eta vs tors. theta energy: -1.836
Dist. restrs. and SS energy: 9.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -545.042380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.042380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.307876 (E_RNA)
where:
Base-Base interactions energy: -380.884
where: short stacking energy: -149.758
Base-Backbone interact. energy: -0.372
local terms energy: -175.052028
where:
bonds (distance) C4'-P energy: -34.855
bonds (distance) P-C4' energy: -35.309
flat angles C4'-P-C4' energy: -36.398
flat angles P-C4'-P energy: -23.579
tors. eta vs tors. theta energy: -44.910
Dist. restrs. and SS energy: 11.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -518.020782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.020782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.094451 (E_RNA)
where:
Base-Base interactions energy: -364.148
where: short stacking energy: -144.835
Base-Backbone interact. energy: -1.597
local terms energy: -162.349764
where:
bonds (distance) C4'-P energy: -33.499
bonds (distance) P-C4' energy: -26.933
flat angles C4'-P-C4' energy: -31.802
flat angles P-C4'-P energy: -24.804
tors. eta vs tors. theta energy: -45.312
Dist. restrs. and SS energy: 10.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -436.827376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.827376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.503929 (E_RNA)
where:
Base-Base interactions energy: -280.072
where: short stacking energy: -125.670
Base-Backbone interact. energy: -0.750
local terms energy: -164.682418
where:
bonds (distance) C4'-P energy: -32.505
bonds (distance) P-C4' energy: -32.881
flat angles C4'-P-C4' energy: -37.454
flat angles P-C4'-P energy: -23.358
tors. eta vs tors. theta energy: -38.485
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: 4, replica: 10
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -405.291429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.291429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.441234 (E_RNA)
where:
Base-Base interactions energy: -271.887
where: short stacking energy: -131.322
Base-Backbone interact. energy: 0.851
local terms energy: -148.405275
where:
bonds (distance) C4'-P energy: -31.096
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -33.059
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -30.765
Dist. restrs. and SS energy: 14.150 (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: 5
=====================================
Write number: 240
Temperature: 1.100000
Total energy: -344.611895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.611895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.316037 (E_RNA)
where:
Base-Base interactions energy: -224.584
where: short stacking energy: -105.513
Base-Backbone interact. energy: -0.253
local terms energy: -144.479557
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -37.621
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -27.756
Dist. restrs. and SS energy: 24.704 (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: 6
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -243.207805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.207805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.110903 (E_RNA)
where:
Base-Base interactions energy: -127.763
where: short stacking energy: -72.375
Base-Backbone interact. energy: 0.287
local terms energy: -124.634537
where:
bonds (distance) C4'-P energy: -38.118
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -22.261
flat angles P-C4'-P energy: -15.516
tors. eta vs tors. theta energy: -19.751
Dist. restrs. and SS energy: 8.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -302.114307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.114307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.165434 (E_RNA)
where:
Base-Base interactions energy: -187.786
where: short stacking energy: -84.705
Base-Backbone interact. energy: 3.859
local terms energy: -131.239132
where:
bonds (distance) C4'-P energy: -30.507
bonds (distance) P-C4' energy: -24.634
flat angles C4'-P-C4' energy: -34.763
flat angles P-C4'-P energy: -17.446
tors. eta vs tors. theta energy: -23.889
Dist. restrs. and SS energy: 13.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -162.974330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.974330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.161338 (E_RNA)
where:
Base-Base interactions energy: -75.803
where: short stacking energy: -47.937
Base-Backbone interact. energy: -1.601
local terms energy: -97.757814
where:
bonds (distance) C4'-P energy: -29.653
bonds (distance) P-C4' energy: -29.048
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -16.061
tors. eta vs tors. theta energy: -4.963
Dist. restrs. and SS energy: 12.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -197.505627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.505627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.547306 (E_RNA)
where:
Base-Base interactions energy: -104.512
where: short stacking energy: -58.000
Base-Backbone interact. energy: -1.443
local terms energy: -104.592226
where:
bonds (distance) C4'-P energy: -29.733
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -23.887
flat angles P-C4'-P energy: -18.920
tors. eta vs tors. theta energy: -2.104
Dist. restrs. and SS energy: 13.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 240
Temperature: 1.350000
Total energy: -136.439035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.439035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.136321 (E_RNA)
where:
Base-Base interactions energy: -58.497
where: short stacking energy: -38.151
Base-Backbone interact. energy: 1.329
local terms energy: -93.968835
where:
bonds (distance) C4'-P energy: -31.259
bonds (distance) P-C4' energy: -33.261
flat angles C4'-P-C4' energy: -19.488
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: 1.400
Dist. restrs. and SS energy: 14.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -535.269104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.269104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.367580 (E_RNA)
where:
Base-Base interactions energy: -368.653
where: short stacking energy: -151.263
Base-Backbone interact. energy: -1.864
local terms energy: -175.850699
where:
bonds (distance) C4'-P energy: -34.119
bonds (distance) P-C4' energy: -33.110
flat angles C4'-P-C4' energy: -37.863
flat angles P-C4'-P energy: -24.781
tors. eta vs tors. theta energy: -45.978
Dist. restrs. and SS energy: 11.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -510.832595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.832595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.524837 (E_RNA)
where:
Base-Base interactions energy: -357.042
where: short stacking energy: -141.580
Base-Backbone interact. energy: -0.505
local terms energy: -161.977786
where:
bonds (distance) C4'-P energy: -24.027
bonds (distance) P-C4' energy: -37.093
flat angles C4'-P-C4' energy: -35.916
flat angles P-C4'-P energy: -25.262
tors. eta vs tors. theta energy: -39.680
Dist. restrs. and SS energy: 8.692 (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: 1
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -411.267797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.267797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.812638 (E_RNA)
where:
Base-Base interactions energy: -266.088
where: short stacking energy: -116.917
Base-Backbone interact. energy: 0.536
local terms energy: -152.261092
where:
bonds (distance) C4'-P energy: -29.639
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -37.771
Dist. restrs. and SS energy: 6.545 (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: 10
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -385.309120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.309120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.889083 (E_RNA)
where:
Base-Base interactions energy: -268.964
where: short stacking energy: -113.018
Base-Backbone interact. energy: -1.337
local terms energy: -135.588808
where:
bonds (distance) C4'-P energy: -23.539
bonds (distance) P-C4' energy: -37.528
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -17.182
tors. eta vs tors. theta energy: -26.978
Dist. restrs. and SS energy: 20.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -328.094931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.094931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.277133 (E_RNA)
where:
Base-Base interactions energy: -209.966
where: short stacking energy: -92.598
Base-Backbone interact. energy: -0.207
local terms energy: -133.104110
where:
bonds (distance) C4'-P energy: -23.121
bonds (distance) P-C4' energy: -32.277
flat angles C4'-P-C4' energy: -32.671
flat angles P-C4'-P energy: -21.600
tors. eta vs tors. theta energy: -23.435
Dist. restrs. and SS energy: 15.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -329.618818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.618818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.854919 (E_RNA)
where:
Base-Base interactions energy: -228.914
where: short stacking energy: -101.115
Base-Backbone interact. energy: 1.980
local terms energy: -118.920807
where:
bonds (distance) C4'-P energy: -19.511
bonds (distance) P-C4' energy: -28.444
flat angles C4'-P-C4' energy: -24.520
flat angles P-C4'-P energy: -25.772
tors. eta vs tors. theta energy: -20.674
Dist. restrs. and SS energy: 16.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -211.736286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.736286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.354450 (E_RNA)
where:
Base-Base interactions energy: -92.429
where: short stacking energy: -35.313
Base-Backbone interact. energy: -0.572
local terms energy: -122.353036
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -30.783
flat angles C4'-P-C4' energy: -27.140
flat angles P-C4'-P energy: -18.599
tors. eta vs tors. theta energy: -14.010
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: 8, replica: 8
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -260.175454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.175454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.163032 (E_RNA)
where:
Base-Base interactions energy: -152.479
where: short stacking energy: -63.065
Base-Backbone interact. energy: 0.088
local terms energy: -119.772493
where:
bonds (distance) C4'-P energy: -33.217
bonds (distance) P-C4' energy: -34.681
flat angles C4'-P-C4' energy: -24.227
flat angles P-C4'-P energy: -13.251
tors. eta vs tors. theta energy: -14.397
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: 9, replica: 9
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -168.418403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.418403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.230576 (E_RNA)
where:
Base-Base interactions energy: -72.575
where: short stacking energy: -35.270
Base-Backbone interact. energy: -0.991
local terms energy: -112.775412
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -34.730
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -24.097
tors. eta vs tors. theta energy: -4.774
Dist. restrs. and SS energy: 16.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.110 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 241
Temperature: 1.350000
Total energy: -132.479765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.479765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.619884 (E_RNA)
where:
Base-Base interactions energy: -66.277
where: short stacking energy: -23.893
Base-Backbone interact. energy: -0.291
local terms energy: -77.051630
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -30.152
flat angles C4'-P-C4' energy: -20.478
flat angles P-C4'-P energy: -11.095
tors. eta vs tors. theta energy: 13.235
Dist. restrs. and SS energy: 11.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -522.805752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.805752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.597067 (E_RNA)
where:
Base-Base interactions energy: -362.492
where: short stacking energy: -142.141
Base-Backbone interact. energy: -1.692
local terms energy: -168.412846
where:
bonds (distance) C4'-P energy: -38.183
bonds (distance) P-C4' energy: -35.260
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -23.103
tors. eta vs tors. theta energy: -40.942
Dist. restrs. and SS energy: 9.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -507.441051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.441051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.343752 (E_RNA)
where:
Base-Base interactions energy: -363.424
where: short stacking energy: -141.992
Base-Backbone interact. energy: -1.120
local terms energy: -153.800069
where:
bonds (distance) C4'-P energy: -24.090
bonds (distance) P-C4' energy: -32.731
flat angles C4'-P-C4' energy: -36.213
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -41.203
Dist. restrs. and SS energy: 10.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -432.665937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.665937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.884917 (E_RNA)
where:
Base-Base interactions energy: -293.494
where: short stacking energy: -128.205
Base-Backbone interact. energy: -1.892
local terms energy: -160.680592
where:
bonds (distance) C4'-P energy: -28.179
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -35.687
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -43.191
Dist. restrs. and SS energy: 22.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.181 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -396.977198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.736418 (E_RNA)
where:
Base-Base interactions energy: -253.173
where: short stacking energy: -118.530
Base-Backbone interact. energy: -0.959
local terms energy: -148.604641
where:
bonds (distance) C4'-P energy: -26.736
bonds (distance) P-C4' energy: -31.979
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -22.485
tors. eta vs tors. theta energy: -36.131
Dist. restrs. and SS energy: 5.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -344.081446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.081446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.838913 (E_RNA)
where:
Base-Base interactions energy: -246.933
where: short stacking energy: -86.928
Base-Backbone interact. energy: -1.668
local terms energy: -108.237231
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -26.840
flat angles C4'-P-C4' energy: -25.264
flat angles P-C4'-P energy: -14.422
tors. eta vs tors. theta energy: -14.786
Dist. restrs. and SS energy: 12.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -327.745180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.745180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.948537 (E_RNA)
where:
Base-Base interactions energy: -203.566
where: short stacking energy: -99.524
Base-Backbone interact. energy: -0.574
local terms energy: -134.808073
where:
bonds (distance) C4'-P energy: -29.561
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -29.178
flat angles P-C4'-P energy: -18.089
tors. eta vs tors. theta energy: -24.803
Dist. restrs. and SS energy: 11.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -241.955091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.955091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.452955 (E_RNA)
where:
Base-Base interactions energy: -157.308
where: short stacking energy: -64.653
Base-Backbone interact. energy: -0.518
local terms energy: -100.627469
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -12.850
tors. eta vs tors. theta energy: -5.098
Dist. restrs. and SS energy: 16.498 (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: 6
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -212.878684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.878684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.787834 (E_RNA)
where:
Base-Base interactions energy: -120.981
where: short stacking energy: -74.660
Base-Backbone interact. energy: -1.095
local terms energy: -109.712451
where:
bonds (distance) C4'-P energy: -17.891
bonds (distance) P-C4' energy: -31.466
flat angles C4'-P-C4' energy: -30.691
flat angles P-C4'-P energy: -18.294
tors. eta vs tors. theta energy: -11.369
Dist. restrs. and SS energy: 18.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -162.848507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.848507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.842052 (E_RNA)
where:
Base-Base interactions energy: -96.752
where: short stacking energy: -43.288
Base-Backbone interact. energy: -1.335
local terms energy: -81.754560
where:
bonds (distance) C4'-P energy: -19.590
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -24.307
flat angles P-C4'-P energy: -11.034
tors. eta vs tors. theta energy: 3.295
Dist. restrs. and SS energy: 16.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 242
Temperature: 1.350000
Total energy: -141.138906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.138906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.783009 (E_RNA)
where:
Base-Base interactions energy: -70.685
where: short stacking energy: -34.150
Base-Backbone interact. energy: 0.165
local terms energy: -82.263180
where:
bonds (distance) C4'-P energy: -25.261
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -10.073
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: 1.247
Dist. restrs. and SS energy: 11.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -516.971879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.971879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.462052 (E_RNA)
where:
Base-Base interactions energy: -362.380
where: short stacking energy: -147.769
Base-Backbone interact. energy: -0.864
local terms energy: -165.218286
where:
bonds (distance) C4'-P energy: -28.796
bonds (distance) P-C4' energy: -33.833
flat angles C4'-P-C4' energy: -36.298
flat angles P-C4'-P energy: -19.954
tors. eta vs tors. theta energy: -46.338
Dist. restrs. and SS energy: 11.490 (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: 3
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -536.941134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.941134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.736895 (E_RNA)
where:
Base-Base interactions energy: -382.040
where: short stacking energy: -139.305
Base-Backbone interact. energy: -1.989
local terms energy: -165.708330
where:
bonds (distance) C4'-P energy: -32.571
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -36.741
flat angles P-C4'-P energy: -27.201
tors. eta vs tors. theta energy: -37.996
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: 3, replica: 10
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -430.841539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.841539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.940141 (E_RNA)
where:
Base-Base interactions energy: -304.134
where: short stacking energy: -131.822
Base-Backbone interact. energy: -0.602
local terms energy: -145.204001
where:
bonds (distance) C4'-P energy: -24.126
bonds (distance) P-C4' energy: -35.112
flat angles C4'-P-C4' energy: -32.000
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -33.941
Dist. restrs. and SS energy: 19.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -424.270833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.270833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.678158 (E_RNA)
where:
Base-Base interactions energy: -280.473
where: short stacking energy: -128.146
Base-Backbone interact. energy: -0.756
local terms energy: -150.710828
where:
bonds (distance) C4'-P energy: -33.704
bonds (distance) P-C4' energy: -29.804
flat angles C4'-P-C4' energy: -27.766
flat angles P-C4'-P energy: -20.947
tors. eta vs tors. theta energy: -38.489
Dist. restrs. and SS energy: 7.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -373.714170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.714170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.601527 (E_RNA)
where:
Base-Base interactions energy: -239.621
where: short stacking energy: -119.402
Base-Backbone interact. energy: -0.879
local terms energy: -147.101845
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -31.204
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -24.451
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 13.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -378.430604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.430604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.533704 (E_RNA)
where:
Base-Base interactions energy: -257.725
where: short stacking energy: -116.202
Base-Backbone interact. energy: -1.078
local terms energy: -137.730825
where:
bonds (distance) C4'-P energy: -32.847
bonds (distance) P-C4' energy: -31.343
flat angles C4'-P-C4' energy: -31.644
flat angles P-C4'-P energy: -17.764
tors. eta vs tors. theta energy: -24.133
Dist. restrs. and SS energy: 18.103 (S_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: 1.200000
Total energy: -256.601298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.601298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.173435 (E_RNA)
where:
Base-Base interactions energy: -156.403
where: short stacking energy: -66.041
Base-Backbone interact. energy: 0.068
local terms energy: -115.838253
where:
bonds (distance) C4'-P energy: -34.385
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -26.215
flat angles P-C4'-P energy: -12.503
tors. eta vs tors. theta energy: -13.017
Dist. restrs. and SS energy: 15.572 (S_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: 243
Temperature: 1.250000
Total energy: -194.210791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.210791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.727728 (E_RNA)
where:
Base-Base interactions energy: -117.451
where: short stacking energy: -42.403
Base-Backbone interact. energy: -1.579
local terms energy: -88.697945
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -24.139
flat angles C4'-P-C4' energy: -18.617
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: -3.016
Dist. restrs. and SS energy: 13.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -220.035650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.035650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.017077 (E_RNA)
where:
Base-Base interactions energy: -118.367
where: short stacking energy: -61.292
Base-Backbone interact. energy: 1.926
local terms energy: -116.576349
where:
bonds (distance) C4'-P energy: -23.401
bonds (distance) P-C4' energy: -33.495
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -13.281
Dist. restrs. and SS energy: 12.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 243
Temperature: 1.350000
Total energy: -147.913544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.913544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.268219 (E_RNA)
where:
Base-Base interactions energy: -55.497
where: short stacking energy: -43.621
Base-Backbone interact. energy: -0.834
local terms energy: -103.937107
where:
bonds (distance) C4'-P energy: -28.068
bonds (distance) P-C4' energy: -36.439
flat angles C4'-P-C4' energy: -20.463
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -1.747
Dist. restrs. and SS energy: 12.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -542.976715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.976715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.263610 (E_RNA)
where:
Base-Base interactions energy: -381.141
where: short stacking energy: -144.944
Base-Backbone interact. energy: -3.219
local terms energy: -172.904168
where:
bonds (distance) C4'-P energy: -31.532
bonds (distance) P-C4' energy: -35.381
flat angles C4'-P-C4' energy: -36.257
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -44.120
Dist. restrs. and SS energy: 14.287 (S_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: 244
Temperature: 0.950000
Total energy: -507.719528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.719528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.826899 (E_RNA)
where:
Base-Base interactions energy: -354.580
where: short stacking energy: -141.466
Base-Backbone interact. energy: -0.796
local terms energy: -158.450474
where:
bonds (distance) C4'-P energy: -29.645
bonds (distance) P-C4' energy: -34.326
flat angles C4'-P-C4' energy: -30.962
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -47.898
Dist. restrs. and SS energy: 6.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -429.678373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.678373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.355206 (E_RNA)
where:
Base-Base interactions energy: -279.517
where: short stacking energy: -136.569
Base-Backbone interact. energy: -1.080
local terms energy: -154.757924
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -35.615
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -39.141
Dist. restrs. and SS energy: 5.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -414.674486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.674486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.674577 (E_RNA)
where:
Base-Base interactions energy: -285.800
where: short stacking energy: -121.138
Base-Backbone interact. energy: 0.119
local terms energy: -147.994293
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -34.569
flat angles C4'-P-C4' energy: -27.981
flat angles P-C4'-P energy: -21.494
tors. eta vs tors. theta energy: -35.070
Dist. restrs. and SS energy: 19.000 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -408.399816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.399816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.156745 (E_RNA)
where:
Base-Base interactions energy: -269.787
where: short stacking energy: -121.434
Base-Backbone interact. energy: -0.874
local terms energy: -150.507978
where:
bonds (distance) C4'-P energy: -27.984
bonds (distance) P-C4' energy: -35.845
flat angles C4'-P-C4' energy: -38.037
flat angles P-C4'-P energy: -19.046
tors. eta vs tors. theta energy: -29.596
Dist. restrs. and SS energy: 12.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -318.534236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.534236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.631452 (E_RNA)
where:
Base-Base interactions energy: -202.026
where: short stacking energy: -88.080
Base-Backbone interact. energy: -0.683
local terms energy: -129.922394
where:
bonds (distance) C4'-P energy: -18.054
bonds (distance) P-C4' energy: -32.426
flat angles C4'-P-C4' energy: -30.202
flat angles P-C4'-P energy: -24.234
tors. eta vs tors. theta energy: -25.006
Dist. restrs. and SS energy: 14.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -278.848683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.848683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.560520 (E_RNA)
where:
Base-Base interactions energy: -170.026
where: short stacking energy: -78.859
Base-Backbone interact. energy: -0.554
local terms energy: -123.980682
where:
bonds (distance) C4'-P energy: -31.351
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -19.036
flat angles P-C4'-P energy: -16.285
tors. eta vs tors. theta energy: -25.041
Dist. restrs. and SS energy: 15.712 (S_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: 244
Temperature: 1.250000
Total energy: -222.532348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.532348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.927637 (E_RNA)
where:
Base-Base interactions energy: -133.858
where: short stacking energy: -62.985
Base-Backbone interact. energy: -0.814
local terms energy: -102.255631
where:
bonds (distance) C4'-P energy: -25.499
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -30.111
flat angles P-C4'-P energy: -8.405
tors. eta vs tors. theta energy: -9.146
Dist. restrs. and SS energy: 14.395 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -154.624464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.624464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.223846 (E_RNA)
where:
Base-Base interactions energy: -74.757
where: short stacking energy: -45.889
Base-Backbone interact. energy: -0.586
local terms energy: -97.881582
where:
bonds (distance) C4'-P energy: -33.063
bonds (distance) P-C4' energy: -28.635
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -8.275
tors. eta vs tors. theta energy: -4.789
Dist. restrs. and SS energy: 18.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -172.294077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.294077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.772260 (E_RNA)
where:
Base-Base interactions energy: -79.752
where: short stacking energy: -36.889
Base-Backbone interact. energy: -0.959
local terms energy: -107.060936
where:
bonds (distance) C4'-P energy: -30.987
bonds (distance) P-C4' energy: -26.603
flat angles C4'-P-C4' energy: -28.919
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -2.740
Dist. restrs. and SS energy: 15.478 (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: 3
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -526.759098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.759098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.238412 (E_RNA)
where:
Base-Base interactions energy: -365.506
where: short stacking energy: -142.444
Base-Backbone interact. energy: -1.723
local terms energy: -170.009466
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -35.891
flat angles C4'-P-C4' energy: -34.272
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -46.930
Dist. restrs. and SS energy: 10.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -501.116128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.116128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.674095 (E_RNA)
where:
Base-Base interactions energy: -337.816
where: short stacking energy: -146.813
Base-Backbone interact. energy: -1.205
local terms energy: -171.652994
where:
bonds (distance) C4'-P energy: -30.944
bonds (distance) P-C4' energy: -33.733
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -48.429
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: 3, replica: 1
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -416.675299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.675299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.081374 (E_RNA)
where:
Base-Base interactions energy: -278.863
where: short stacking energy: -129.385
Base-Backbone interact. energy: 1.258
local terms energy: -149.128933
where:
bonds (distance) C4'-P energy: -33.778
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -28.962
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -35.371
Dist. restrs. and SS energy: 7.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.653 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -405.195815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.195815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.345606 (E_RNA)
where:
Base-Base interactions energy: -270.816
where: short stacking energy: -120.651
Base-Backbone interact. energy: -0.063
local terms energy: -151.467115
where:
bonds (distance) C4'-P energy: -34.478
bonds (distance) P-C4' energy: -29.607
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -36.167
Dist. restrs. and SS energy: 17.150 (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: 10
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -429.138393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.138393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.535274 (E_RNA)
where:
Base-Base interactions energy: -304.352
where: short stacking energy: -115.958
Base-Backbone interact. energy: 0.919
local terms energy: -143.330617
where:
bonds (distance) C4'-P energy: -27.181
bonds (distance) P-C4' energy: -33.433
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -21.855
tors. eta vs tors. theta energy: -26.399
Dist. restrs. and SS energy: 16.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.229 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -337.962568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.962568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.446769 (E_RNA)
where:
Base-Base interactions energy: -213.320
where: short stacking energy: -86.287
Base-Backbone interact. energy: -0.725
local terms energy: -138.402080
where:
bonds (distance) C4'-P energy: -29.739
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -30.798
flat angles P-C4'-P energy: -23.987
tors. eta vs tors. theta energy: -21.776
Dist. restrs. and SS energy: 14.484 (S_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: 245
Temperature: 1.200000
Total energy: -309.425590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.425590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.281773 (E_RNA)
where:
Base-Base interactions energy: -218.305
where: short stacking energy: -88.159
Base-Backbone interact. energy: -0.682
local terms energy: -110.294874
where:
bonds (distance) C4'-P energy: -21.169
bonds (distance) P-C4' energy: -34.306
flat angles C4'-P-C4' energy: -27.307
flat angles P-C4'-P energy: -18.458
tors. eta vs tors. theta energy: -9.054
Dist. restrs. and SS energy: 19.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -176.634090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.634090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.911040 (E_RNA)
where:
Base-Base interactions energy: -108.751
where: short stacking energy: -48.555
Base-Backbone interact. energy: 1.269
local terms energy: -87.428301
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -33.492
flat angles C4'-P-C4' energy: -19.998
flat angles P-C4'-P energy: -9.291
tors. eta vs tors. theta energy: 2.704
Dist. restrs. and SS energy: 18.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -173.596949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.596949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.357177 (E_RNA)
where:
Base-Base interactions energy: -88.626
where: short stacking energy: -61.378
Base-Backbone interact. energy: 3.801
local terms energy: -97.532175
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -30.071
flat angles C4'-P-C4' energy: -19.392
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -4.202
Dist. restrs. and SS energy: 8.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -118.678652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.678652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -132.085958 (E_RNA)
where:
Base-Base interactions energy: -45.457
where: short stacking energy: -33.512
Base-Backbone interact. energy: 3.743
local terms energy: -90.372122
where:
bonds (distance) C4'-P energy: -31.936
bonds (distance) P-C4' energy: -34.999
flat angles C4'-P-C4' energy: -21.520
flat angles P-C4'-P energy: -5.181
tors. eta vs tors. theta energy: 3.264
Dist. restrs. and SS energy: 13.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -526.951619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.951619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.715489 (E_RNA)
where:
Base-Base interactions energy: -374.828
where: short stacking energy: -150.524
Base-Backbone interact. energy: -1.273
local terms energy: -162.614267
where:
bonds (distance) C4'-P energy: -22.885
bonds (distance) P-C4' energy: -34.367
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -25.477
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 11.764 (S_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: 246
Temperature: 0.950000
Total energy: -507.208523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.208523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.857090 (E_RNA)
where:
Base-Base interactions energy: -351.177
where: short stacking energy: -143.521
Base-Backbone interact. energy: -0.089
local terms energy: -165.591295
where:
bonds (distance) C4'-P energy: -30.094
bonds (distance) P-C4' energy: -33.216
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -20.985
tors. eta vs tors. theta energy: -46.987
Dist. restrs. and SS energy: 9.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -416.337263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.337263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.800366 (E_RNA)
where:
Base-Base interactions energy: -283.793
where: short stacking energy: -126.927
Base-Backbone interact. energy: 1.776
local terms energy: -149.782540
where:
bonds (distance) C4'-P energy: -27.833
bonds (distance) P-C4' energy: -36.319
flat angles C4'-P-C4' energy: -29.650
flat angles P-C4'-P energy: -20.179
tors. eta vs tors. theta energy: -35.801
Dist. restrs. and SS energy: 15.463 (S_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: 246
Temperature: 1.050000
Total energy: -397.980475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.980475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.182306 (E_RNA)
where:
Base-Base interactions energy: -263.375
where: short stacking energy: -123.529
Base-Backbone interact. energy: 0.613
local terms energy: -147.420777
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -29.237
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -28.393
tors. eta vs tors. theta energy: -32.094
Dist. restrs. and SS energy: 12.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -427.233459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.233459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.022736 (E_RNA)
where:
Base-Base interactions energy: -299.511
where: short stacking energy: -118.999
Base-Backbone interact. energy: -0.466
local terms energy: -145.315691
where:
bonds (distance) C4'-P energy: -36.536
bonds (distance) P-C4' energy: -33.770
flat angles C4'-P-C4' energy: -28.012
flat angles P-C4'-P energy: -10.845
tors. eta vs tors. theta energy: -36.153
Dist. restrs. and SS energy: 17.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -331.993695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.993695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.972910 (E_RNA)
where:
Base-Base interactions energy: -215.262
where: short stacking energy: -96.196
Base-Backbone interact. energy: 0.860
local terms energy: -129.571695
where:
bonds (distance) C4'-P energy: -18.824
bonds (distance) P-C4' energy: -34.525
flat angles C4'-P-C4' energy: -32.301
flat angles P-C4'-P energy: -18.023
tors. eta vs tors. theta energy: -25.899
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: 7, replica: 5
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -312.534128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.534128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.141707 (E_RNA)
where:
Base-Base interactions energy: -194.023
where: short stacking energy: -80.099
Base-Backbone interact. energy: -0.624
local terms energy: -127.845204
where:
bonds (distance) C4'-P energy: -31.871
bonds (distance) P-C4' energy: -34.801
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -11.877
tors. eta vs tors. theta energy: -21.042
Dist. restrs. and SS energy: 9.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -198.453327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.453327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.386456 (E_RNA)
where:
Base-Base interactions energy: -93.517
where: short stacking energy: -53.054
Base-Backbone interact. energy: -0.995
local terms energy: -114.874183
where:
bonds (distance) C4'-P energy: -32.801
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -3.805
Dist. restrs. and SS energy: 10.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -178.287253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.287253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.934973 (E_RNA)
where:
Base-Base interactions energy: -90.258
where: short stacking energy: -57.097
Base-Backbone interact. energy: 0.291
local terms energy: -108.573823
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -15.842
tors. eta vs tors. theta energy: -6.218
Dist. restrs. and SS energy: 17.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.606 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 246
Temperature: 1.350000
Total energy: -141.192674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.192674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.600443 (E_RNA)
where:
Base-Base interactions energy: -69.499
where: short stacking energy: -44.740
Base-Backbone interact. energy: 1.361
local terms energy: -85.463336
where:
bonds (distance) C4'-P energy: -28.643
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -22.085
flat angles P-C4'-P energy: -12.755
tors. eta vs tors. theta energy: 3.527
Dist. restrs. and SS energy: 12.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -526.398705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.398705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.393161 (E_RNA)
where:
Base-Base interactions energy: -371.410
where: short stacking energy: -151.246
Base-Backbone interact. energy: -1.292
local terms energy: -165.690708
where:
bonds (distance) C4'-P energy: -35.866
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -35.417
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -38.816
Dist. restrs. and SS energy: 11.994 (S_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: 247
Temperature: 0.950000
Total energy: -510.981273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.981273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.156511 (E_RNA)
where:
Base-Base interactions energy: -357.406
where: short stacking energy: -148.585
Base-Backbone interact. energy: -0.335
local terms energy: -164.415036
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -32.526
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: -43.035
Dist. restrs. and SS energy: 11.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -419.730120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.730120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.400303 (E_RNA)
where:
Base-Base interactions energy: -289.082
where: short stacking energy: -128.949
Base-Backbone interact. energy: -0.314
local terms energy: -148.004059
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -33.245
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -24.365
tors. eta vs tors. theta energy: -32.080
Dist. restrs. and SS energy: 17.670 (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: 10
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -430.025679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.025679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.716561 (E_RNA)
where:
Base-Base interactions energy: -302.013
where: short stacking energy: -132.899
Base-Backbone interact. energy: -0.945
local terms energy: -143.757772
where:
bonds (distance) C4'-P energy: -21.674
bonds (distance) P-C4' energy: -34.494
flat angles C4'-P-C4' energy: -35.175
flat angles P-C4'-P energy: -16.259
tors. eta vs tors. theta energy: -36.155
Dist. restrs. and SS energy: 16.691 (S_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: 247
Temperature: 1.100000
Total energy: -375.137368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.137368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.150082 (E_RNA)
where:
Base-Base interactions energy: -244.797
where: short stacking energy: -107.211
Base-Backbone interact. energy: 4.062
local terms energy: -142.415551
where:
bonds (distance) C4'-P energy: -27.853
bonds (distance) P-C4' energy: -32.959
flat angles C4'-P-C4' energy: -30.993
flat angles P-C4'-P energy: -21.334
tors. eta vs tors. theta energy: -29.277
Dist. restrs. and SS energy: 8.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 247
Temperature: 1.150000
Total energy: -329.960316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.960316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.001809 (E_RNA)
where:
Base-Base interactions energy: -215.827
where: short stacking energy: -102.533
Base-Backbone interact. energy: 0.919
local terms energy: -130.715573
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -29.519
flat angles C4'-P-C4' energy: -28.394
flat angles P-C4'-P energy: -17.239
tors. eta vs tors. theta energy: -25.573
Dist. restrs. and SS energy: 15.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -321.285948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.285948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.997325 (E_RNA)
where:
Base-Base interactions energy: -213.753
where: short stacking energy: -81.122
Base-Backbone interact. energy: -0.549
local terms energy: -124.007875
where:
bonds (distance) C4'-P energy: -34.749
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -27.495
flat angles P-C4'-P energy: -13.203
tors. eta vs tors. theta energy: -18.566
Dist. restrs. and SS energy: 16.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -180.267282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.267282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.754329 (E_RNA)
where:
Base-Base interactions energy: -105.796
where: short stacking energy: -45.261
Base-Backbone interact. energy: 0.621
local terms energy: -96.579939
where:
bonds (distance) C4'-P energy: -29.036
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -16.692
flat angles P-C4'-P energy: -10.933
tors. eta vs tors. theta energy: -11.063
Dist. restrs. and SS energy: 21.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 247
Temperature: 1.300000
Total energy: -158.796223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.796223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.581576 (E_RNA)
where:
Base-Base interactions energy: -80.207
where: short stacking energy: -40.882
Base-Backbone interact. energy: -0.574
local terms energy: -103.134014
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -37.593
flat angles C4'-P-C4' energy: -26.961
flat angles P-C4'-P energy: -15.973
tors. eta vs tors. theta energy: 2.578
Dist. restrs. and SS energy: 23.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 247
Temperature: 1.350000
Total energy: -161.584145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.584145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.812873 (E_RNA)
where:
Base-Base interactions energy: -77.803
where: short stacking energy: -32.892
Base-Backbone interact. energy: -0.825
local terms energy: -95.185230
where:
bonds (distance) C4'-P energy: -26.621
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -25.701
flat angles P-C4'-P energy: -13.451
tors. eta vs tors. theta energy: 3.963
Dist. restrs. and SS energy: 12.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -527.670355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.670355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.698107 (E_RNA)
where:
Base-Base interactions energy: -369.886
where: short stacking energy: -156.959
Base-Backbone interact. energy: -2.042
local terms energy: -168.769735
where:
bonds (distance) C4'-P energy: -33.059
bonds (distance) P-C4' energy: -33.739
flat angles C4'-P-C4' energy: -35.455
flat angles P-C4'-P energy: -21.771
tors. eta vs tors. theta energy: -44.746
Dist. restrs. and SS energy: 13.028 (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: 2
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -496.399198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.399198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.069119 (E_RNA)
where:
Base-Base interactions energy: -350.985
where: short stacking energy: -145.125
Base-Backbone interact. energy: -1.053
local terms energy: -156.031837
where:
bonds (distance) C4'-P energy: -22.211
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -33.980
flat angles P-C4'-P energy: -24.264
tors. eta vs tors. theta energy: -42.231
Dist. restrs. and SS energy: 11.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -445.083815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.083815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.907688 (E_RNA)
where:
Base-Base interactions energy: -306.831
where: short stacking energy: -129.992
Base-Backbone interact. energy: -1.186
local terms energy: -154.196977
where:
bonds (distance) C4'-P energy: -27.414
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -34.793
flat angles P-C4'-P energy: -25.222
tors. eta vs tors. theta energy: -34.110
Dist. restrs. and SS energy: 16.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -419.096678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.096678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.831528 (E_RNA)
where:
Base-Base interactions energy: -276.067
where: short stacking energy: -136.379
Base-Backbone interact. energy: 1.412
local terms energy: -160.176274
where:
bonds (distance) C4'-P energy: -34.282
bonds (distance) P-C4' energy: -31.128
flat angles C4'-P-C4' energy: -37.414
flat angles P-C4'-P energy: -21.030
tors. eta vs tors. theta energy: -36.323
Dist. restrs. and SS energy: 15.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -356.756178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.756178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.764665 (E_RNA)
where:
Base-Base interactions energy: -219.915
where: short stacking energy: -106.400
Base-Backbone interact. energy: -1.136
local terms energy: -143.714364
where:
bonds (distance) C4'-P energy: -25.091
bonds (distance) P-C4' energy: -36.814
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -30.135
Dist. restrs. and SS energy: 8.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -321.249419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.249419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.400486 (E_RNA)
where:
Base-Base interactions energy: -207.253
where: short stacking energy: -92.019
Base-Backbone interact. energy: -2.132
local terms energy: -132.015402
where:
bonds (distance) C4'-P energy: -26.088
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -34.352
flat angles P-C4'-P energy: -17.140
tors. eta vs tors. theta energy: -19.412
Dist. restrs. and SS energy: 20.151 (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: 5
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -291.118664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.118664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.502454 (E_RNA)
where:
Base-Base interactions energy: -202.268
where: short stacking energy: -82.941
Base-Backbone interact. energy: -1.329
local terms energy: -109.905776
where:
bonds (distance) C4'-P energy: -26.901
bonds (distance) P-C4' energy: -28.139
flat angles C4'-P-C4' energy: -25.290
flat angles P-C4'-P energy: -13.304
tors. eta vs tors. theta energy: -16.272
Dist. restrs. and SS energy: 22.384 (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: 9
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -181.339913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.339913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.114991 (E_RNA)
where:
Base-Base interactions energy: -100.567
where: short stacking energy: -54.038
Base-Backbone interact. energy: -0.656
local terms energy: -104.892194
where:
bonds (distance) C4'-P energy: -26.528
bonds (distance) P-C4' energy: -35.523
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -15.838
tors. eta vs tors. theta energy: 0.080
Dist. restrs. and SS energy: 24.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 248
Temperature: 1.300000
Total energy: -145.547416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.547416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.316664 (E_RNA)
where:
Base-Base interactions energy: -67.790
where: short stacking energy: -25.068
Base-Backbone interact. energy: -0.623
local terms energy: -86.904027
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -36.425
flat angles C4'-P-C4' energy: -21.814
flat angles P-C4'-P energy: -7.817
tors. eta vs tors. theta energy: 9.107
Dist. restrs. and SS energy: 9.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -163.886067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.886067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.632110 (E_RNA)
where:
Base-Base interactions energy: -79.772
where: short stacking energy: -41.729
Base-Backbone interact. energy: -0.973
local terms energy: -91.887972
where:
bonds (distance) C4'-P energy: -31.858
bonds (distance) P-C4' energy: -31.194
flat angles C4'-P-C4' energy: -21.572
flat angles P-C4'-P energy: -13.686
tors. eta vs tors. theta energy: 6.422
Dist. restrs. and SS energy: 8.746 (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: 3
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -530.096296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.096296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.553390 (E_RNA)
where:
Base-Base interactions energy: -381.233
where: short stacking energy: -146.152
Base-Backbone interact. energy: -2.056
local terms energy: -161.264656
where:
bonds (distance) C4'-P energy: -31.500
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -36.314
flat angles P-C4'-P energy: -23.262
tors. eta vs tors. theta energy: -41.867
Dist. restrs. and SS energy: 14.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -493.299324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.299324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.302662 (E_RNA)
where:
Base-Base interactions energy: -329.934
where: short stacking energy: -143.308
Base-Backbone interact. energy: -0.622
local terms energy: -170.746654
where:
bonds (distance) C4'-P energy: -27.871
bonds (distance) P-C4' energy: -37.075
flat angles C4'-P-C4' energy: -37.388
flat angles P-C4'-P energy: -23.531
tors. eta vs tors. theta energy: -44.882
Dist. restrs. and SS energy: 8.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -434.511259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.511259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.703529 (E_RNA)
where:
Base-Base interactions energy: -289.715
where: short stacking energy: -134.187
Base-Backbone interact. energy: -0.696
local terms energy: -163.292940
where:
bonds (distance) C4'-P energy: -34.006
bonds (distance) P-C4' energy: -30.856
flat angles C4'-P-C4' energy: -30.372
flat angles P-C4'-P energy: -24.202
tors. eta vs tors. theta energy: -43.856
Dist. restrs. and SS energy: 19.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 249
Temperature: 1.050000
Total energy: -383.584267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.584267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.922506 (E_RNA)
where:
Base-Base interactions energy: -247.053
where: short stacking energy: -112.148
Base-Backbone interact. energy: 0.218
local terms energy: -145.087851
where:
bonds (distance) C4'-P energy: -26.002
bonds (distance) P-C4' energy: -26.044
flat angles C4'-P-C4' energy: -38.144
flat angles P-C4'-P energy: -21.171
tors. eta vs tors. theta energy: -33.727
Dist. restrs. and SS energy: 8.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -396.876910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.876910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.220203 (E_RNA)
where:
Base-Base interactions energy: -262.799
where: short stacking energy: -115.317
Base-Backbone interact. energy: 2.102
local terms energy: -155.523118
where:
bonds (distance) C4'-P energy: -33.976
bonds (distance) P-C4' energy: -29.549
flat angles C4'-P-C4' energy: -36.443
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -32.828
Dist. restrs. and SS energy: 19.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -323.572364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.572364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.651028 (E_RNA)
where:
Base-Base interactions energy: -212.428
where: short stacking energy: -90.494
Base-Backbone interact. energy: -1.007
local terms energy: -125.215483
where:
bonds (distance) C4'-P energy: -32.983
bonds (distance) P-C4' energy: -27.978
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -12.916
tors. eta vs tors. theta energy: -24.482
Dist. restrs. and SS energy: 15.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -266.636003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.636003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.437895 (E_RNA)
where:
Base-Base interactions energy: -173.298
where: short stacking energy: -84.118
Base-Backbone interact. energy: 1.574
local terms energy: -107.713805
where:
bonds (distance) C4'-P energy: -26.490
bonds (distance) P-C4' energy: -27.195
flat angles C4'-P-C4' energy: -30.099
flat angles P-C4'-P energy: -14.385
tors. eta vs tors. theta energy: -9.544
Dist. restrs. and SS energy: 12.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -170.197254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.197254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.751177 (E_RNA)
where:
Base-Base interactions energy: -66.630
where: short stacking energy: -39.613
Base-Backbone interact. energy: -1.780
local terms energy: -117.341044
where:
bonds (distance) C4'-P energy: -32.270
bonds (distance) P-C4' energy: -33.852
flat angles C4'-P-C4' energy: -30.734
flat angles P-C4'-P energy: -20.831
tors. eta vs tors. theta energy: 0.345
Dist. restrs. and SS energy: 15.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -158.956231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.956231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.691077 (E_RNA)
where:
Base-Base interactions energy: -75.055
where: short stacking energy: -55.346
Base-Backbone interact. energy: 2.134
local terms energy: -100.769556
where:
bonds (distance) C4'-P energy: -23.915
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -26.344
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -5.212
Dist. restrs. and SS energy: 14.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -152.076833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.076833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.682137 (E_RNA)
where:
Base-Base interactions energy: -75.938
where: short stacking energy: -41.906
Base-Backbone interact. energy: -0.417
local terms energy: -86.326591
where:
bonds (distance) C4'-P energy: -16.602
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -8.649
tors. eta vs tors. theta energy: -0.505
Dist. restrs. and SS energy: 10.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -523.881441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.881441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.435336 (E_RNA)
where:
Base-Base interactions energy: -359.889
where: short stacking energy: -155.323
Base-Backbone interact. energy: -0.956
local terms energy: -169.590029
where:
bonds (distance) C4'-P energy: -29.205
bonds (distance) P-C4' energy: -37.979
flat angles C4'-P-C4' energy: -34.954
flat angles P-C4'-P energy: -18.927
tors. eta vs tors. theta energy: -48.526
Dist. restrs. and SS energy: 6.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -527.971498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.971498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.397661 (E_RNA)
where:
Base-Base interactions energy: -367.938
where: short stacking energy: -153.709
Base-Backbone interact. energy: -1.132
local terms energy: -171.327074
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -34.071
flat angles C4'-P-C4' energy: -34.663
flat angles P-C4'-P energy: -22.094
tors. eta vs tors. theta energy: -48.886
Dist. restrs. and SS energy: 12.426 (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: 10
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -432.200993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.200993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.700288 (E_RNA)
where:
Base-Base interactions energy: -293.261
where: short stacking energy: -136.793
Base-Backbone interact. energy: 0.175
local terms energy: -160.788643
where:
bonds (distance) C4'-P energy: -36.101
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -34.259
flat angles P-C4'-P energy: -23.834
tors. eta vs tors. theta energy: -35.046
Dist. restrs. and SS energy: 19.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -365.355043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.355043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.985116 (E_RNA)
where:
Base-Base interactions energy: -245.501
where: short stacking energy: -112.809
Base-Backbone interact. energy: 0.212
local terms energy: -134.695830
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -33.005
flat angles C4'-P-C4' energy: -26.366
flat angles P-C4'-P energy: -19.342
tors. eta vs tors. theta energy: -25.258
Dist. restrs. and SS energy: 14.630 (S_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: 250
Temperature: 1.100000
Total energy: -422.417119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.417119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.221614 (E_RNA)
where:
Base-Base interactions energy: -275.218
where: short stacking energy: -114.695
Base-Backbone interact. energy: 0.350
local terms energy: -161.549507
where:
bonds (distance) C4'-P energy: -35.557
bonds (distance) P-C4' energy: -37.289
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -35.052
Dist. restrs. and SS energy: 13.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -333.273306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.273306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.142890 (E_RNA)
where:
Base-Base interactions energy: -233.102
where: short stacking energy: -95.744
Base-Backbone interact. energy: -0.259
local terms energy: -113.781909
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -25.986
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: -23.420
Dist. restrs. and SS energy: 13.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -195.929605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.929605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.458334 (E_RNA)
where:
Base-Base interactions energy: -98.688
where: short stacking energy: -60.438
Base-Backbone interact. energy: 1.277
local terms energy: -113.047636
where:
bonds (distance) C4'-P energy: -33.175
bonds (distance) P-C4' energy: -29.939
flat angles C4'-P-C4' energy: -24.506
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -2.180
Dist. restrs. and SS energy: 14.529 (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: 5
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -249.941326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.941326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.327526 (E_RNA)
where:
Base-Base interactions energy: -158.766
where: short stacking energy: -69.524
Base-Backbone interact. energy: -0.878
local terms energy: -104.684046
where:
bonds (distance) C4'-P energy: -25.896
bonds (distance) P-C4' energy: -28.381
flat angles C4'-P-C4' energy: -28.006
flat angles P-C4'-P energy: -15.770
tors. eta vs tors. theta energy: -6.632
Dist. restrs. and SS energy: 14.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -145.860920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.860920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.673231 (E_RNA)
where:
Base-Base interactions energy: -71.725
where: short stacking energy: -57.287
Base-Backbone interact. energy: 1.877
local terms energy: -100.825224
where:
bonds (distance) C4'-P energy: -22.466
bonds (distance) P-C4' energy: -37.167
flat angles C4'-P-C4' energy: -29.836
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: 3.182
Dist. restrs. and SS energy: 24.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -163.782908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.782908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.441230 (E_RNA)
where:
Base-Base interactions energy: -89.839
where: short stacking energy: -38.988
Base-Backbone interact. energy: 1.318
local terms energy: -85.920330
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -30.952
flat angles C4'-P-C4' energy: -22.291
flat angles P-C4'-P energy: -8.042
tors. eta vs tors. theta energy: 4.220
Dist. restrs. and SS energy: 10.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -520.000616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.000616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.163968 (E_RNA)
where:
Base-Base interactions energy: -357.511
where: short stacking energy: -149.933
Base-Backbone interact. energy: 0.708
local terms energy: -170.360868
where:
bonds (distance) C4'-P energy: -27.219
bonds (distance) P-C4' energy: -36.284
flat angles C4'-P-C4' energy: -37.646
flat angles P-C4'-P energy: -26.925
tors. eta vs tors. theta energy: -42.286
Dist. restrs. and SS energy: 7.163 (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: 3
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -497.615604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.615604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.128554 (E_RNA)
where:
Base-Base interactions energy: -348.685
where: short stacking energy: -133.053
Base-Backbone interact. energy: -2.265
local terms energy: -158.178915
where:
bonds (distance) C4'-P energy: -28.075
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -35.136
flat angles P-C4'-P energy: -20.696
tors. eta vs tors. theta energy: -42.066
Dist. restrs. and SS energy: 11.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -440.805486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.805486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.054458 (E_RNA)
where:
Base-Base interactions energy: -294.339
where: short stacking energy: -130.410
Base-Backbone interact. energy: -0.385
local terms energy: -169.378397
where:
bonds (distance) C4'-P energy: -31.166
bonds (distance) P-C4' energy: -37.718
flat angles C4'-P-C4' energy: -29.990
flat angles P-C4'-P energy: -28.106
tors. eta vs tors. theta energy: -42.398
Dist. restrs. and SS energy: 23.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -424.354718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.354718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.852841 (E_RNA)
where:
Base-Base interactions energy: -280.393
where: short stacking energy: -114.162
Base-Backbone interact. energy: 0.088
local terms energy: -157.547769
where:
bonds (distance) C4'-P energy: -22.963
bonds (distance) P-C4' energy: -36.835
flat angles C4'-P-C4' energy: -37.183
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -35.917
Dist. restrs. and SS energy: 13.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 251
Temperature: 1.100000
Total energy: -384.569167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.569167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.931343 (E_RNA)
where:
Base-Base interactions energy: -237.382
where: short stacking energy: -111.227
Base-Backbone interact. energy: -0.094
local terms energy: -156.455291
where:
bonds (distance) C4'-P energy: -35.139
bonds (distance) P-C4' energy: -33.835
flat angles C4'-P-C4' energy: -28.706
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -36.827
Dist. restrs. and SS energy: 9.362 (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: 4
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -196.670868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.670868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.882613 (E_RNA)
where:
Base-Base interactions energy: -79.417
where: short stacking energy: -58.852
Base-Backbone interact. energy: -0.382
local terms energy: -125.082910
where:
bonds (distance) C4'-P energy: -34.565
bonds (distance) P-C4' energy: -36.480
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -2.374
Dist. restrs. and SS energy: 8.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -300.930329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.930329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.321519 (E_RNA)
where:
Base-Base interactions energy: -185.493
where: short stacking energy: -88.556
Base-Backbone interact. energy: -0.635
local terms energy: -129.193263
where:
bonds (distance) C4'-P energy: -29.388
bonds (distance) P-C4' energy: -31.448
flat angles C4'-P-C4' energy: -29.596
flat angles P-C4'-P energy: -21.893
tors. eta vs tors. theta energy: -16.868
Dist. restrs. and SS energy: 14.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -243.777235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.777235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.596797 (E_RNA)
where:
Base-Base interactions energy: -138.039
where: short stacking energy: -66.842
Base-Backbone interact. energy: -0.734
local terms energy: -118.824165
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -32.686
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -5.568
Dist. restrs. and SS energy: 13.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -149.421714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.421714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.979289 (E_RNA)
where:
Base-Base interactions energy: -75.125
where: short stacking energy: -39.368
Base-Backbone interact. energy: 1.933
local terms energy: -91.787217
where:
bonds (distance) C4'-P energy: -16.553
bonds (distance) P-C4' energy: -33.932
flat angles C4'-P-C4' energy: -25.463
flat angles P-C4'-P energy: -17.721
tors. eta vs tors. theta energy: 1.882
Dist. restrs. and SS energy: 15.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -160.199170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.199170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.500264 (E_RNA)
where:
Base-Base interactions energy: -69.774
where: short stacking energy: -39.004
Base-Backbone interact. energy: 0.190
local terms energy: -99.915452
where:
bonds (distance) C4'-P energy: -19.729
bonds (distance) P-C4' energy: -34.983
flat angles C4'-P-C4' energy: -26.186
flat angles P-C4'-P energy: -20.899
tors. eta vs tors. theta energy: 1.881
Dist. restrs. and SS energy: 9.301 (S_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: 252
Temperature: 0.900000
Total energy: -526.199265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.199265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.919460 (E_RNA)
where:
Base-Base interactions energy: -366.753
where: short stacking energy: -155.415
Base-Backbone interact. energy: -0.998
local terms energy: -166.168374
where:
bonds (distance) C4'-P energy: -29.910
bonds (distance) P-C4' energy: -33.119
flat angles C4'-P-C4' energy: -35.826
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -43.277
Dist. restrs. and SS energy: 7.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -514.927375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.927375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.789739 (E_RNA)
where:
Base-Base interactions energy: -361.231
where: short stacking energy: -153.782
Base-Backbone interact. energy: -1.020
local terms energy: -165.538862
where:
bonds (distance) C4'-P energy: -26.051
bonds (distance) P-C4' energy: -39.448
flat angles C4'-P-C4' energy: -34.515
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -47.716
Dist. restrs. and SS energy: 12.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -452.547885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.547885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.642748 (E_RNA)
where:
Base-Base interactions energy: -321.117
where: short stacking energy: -127.895
Base-Backbone interact. energy: -0.814
local terms energy: -151.444830
where:
bonds (distance) C4'-P energy: -29.100
bonds (distance) P-C4' energy: -36.671
flat angles C4'-P-C4' energy: -24.059
flat angles P-C4'-P energy: -28.121
tors. eta vs tors. theta energy: -33.494
Dist. restrs. and SS energy: 20.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -423.551493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.551493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.995162 (E_RNA)
where:
Base-Base interactions energy: -280.460
where: short stacking energy: -119.778
Base-Backbone interact. energy: 0.142
local terms energy: -156.677579
where:
bonds (distance) C4'-P energy: -34.515
bonds (distance) P-C4' energy: -37.150
flat angles C4'-P-C4' energy: -35.040
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -29.344
Dist. restrs. and SS energy: 13.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -395.991147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.991147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.068533 (E_RNA)
where:
Base-Base interactions energy: -257.544
where: short stacking energy: -124.868
Base-Backbone interact. energy: -1.850
local terms energy: -149.674228
where:
bonds (distance) C4'-P energy: -30.690
bonds (distance) P-C4' energy: -33.918
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -16.980
tors. eta vs tors. theta energy: -33.160
Dist. restrs. and SS energy: 13.077 (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: 4
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -214.946240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.946240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.380093 (E_RNA)
where:
Base-Base interactions energy: -112.923
where: short stacking energy: -64.862
Base-Backbone interact. energy: -0.595
local terms energy: -112.862656
where:
bonds (distance) C4'-P energy: -32.994
bonds (distance) P-C4' energy: -30.789
flat angles C4'-P-C4' energy: -22.173
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -8.754
Dist. restrs. and SS energy: 11.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -328.693242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.693242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.085834 (E_RNA)
where:
Base-Base interactions energy: -219.697
where: short stacking energy: -101.368
Base-Backbone interact. energy: 0.752
local terms energy: -125.140144
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -25.834
flat angles C4'-P-C4' energy: -23.839
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -27.925
Dist. restrs. and SS energy: 15.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -218.189523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.189523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.186650 (E_RNA)
where:
Base-Base interactions energy: -125.560
where: short stacking energy: -60.733
Base-Backbone interact. energy: -2.144
local terms energy: -104.482301
where:
bonds (distance) C4'-P energy: -24.872
bonds (distance) P-C4' energy: -35.253
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -7.542
Dist. restrs. and SS energy: 13.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -168.897944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.897944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.186150 (E_RNA)
where:
Base-Base interactions energy: -79.139
where: short stacking energy: -50.453
Base-Backbone interact. energy: -0.093
local terms energy: -103.112178
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -33.675
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -12.454
tors. eta vs tors. theta energy: -8.601
Dist. restrs. and SS energy: 13.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -144.493637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.493637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.368088 (E_RNA)
where:
Base-Base interactions energy: -59.509
where: short stacking energy: -43.669
Base-Backbone interact. energy: 0.357
local terms energy: -98.215830
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -26.646
flat angles C4'-P-C4' energy: -17.998
flat angles P-C4'-P energy: -18.122
tors. eta vs tors. theta energy: -4.079
Dist. restrs. and SS energy: 12.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -517.192179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.192179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.275287 (E_RNA)
where:
Base-Base interactions energy: -360.830
where: short stacking energy: -147.065
Base-Backbone interact. energy: -0.971
local terms energy: -163.474434
where:
bonds (distance) C4'-P energy: -33.153
bonds (distance) P-C4' energy: -34.657
flat angles C4'-P-C4' energy: -35.876
flat angles P-C4'-P energy: -15.946
tors. eta vs tors. theta energy: -43.843
Dist. restrs. and SS energy: 8.083 (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: 3
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -504.581941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.581941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.280356 (E_RNA)
where:
Base-Base interactions energy: -363.276
where: short stacking energy: -145.579
Base-Backbone interact. energy: -0.208
local terms energy: -155.796648
where:
bonds (distance) C4'-P energy: -31.195
bonds (distance) P-C4' energy: -27.811
flat angles C4'-P-C4' energy: -33.646
flat angles P-C4'-P energy: -23.159
tors. eta vs tors. theta energy: -39.985
Dist. restrs. and SS energy: 14.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 253
Temperature: 1.000000
Total energy: -452.144382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.144382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.320896 (E_RNA)
where:
Base-Base interactions energy: -324.882
where: short stacking energy: -122.606
Base-Backbone interact. energy: -1.274
local terms energy: -145.164905
where:
bonds (distance) C4'-P energy: -33.505
bonds (distance) P-C4' energy: -29.281
flat angles C4'-P-C4' energy: -26.343
flat angles P-C4'-P energy: -25.201
tors. eta vs tors. theta energy: -30.835
Dist. restrs. and SS energy: 19.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -407.931275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.931275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.043761 (E_RNA)
where:
Base-Base interactions energy: -285.696
where: short stacking energy: -119.535
Base-Backbone interact. energy: -0.379
local terms energy: -137.968485
where:
bonds (distance) C4'-P energy: -31.354
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -18.601
tors. eta vs tors. theta energy: -26.242
Dist. restrs. and SS energy: 16.112 (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: 1
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -405.156767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.156767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.448810 (E_RNA)
where:
Base-Base interactions energy: -257.685
where: short stacking energy: -100.727
Base-Backbone interact. energy: -0.587
local terms energy: -156.177202
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -35.440
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -39.227
Dist. restrs. and SS energy: 9.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -325.918641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.918641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.033454 (E_RNA)
where:
Base-Base interactions energy: -210.195
where: short stacking energy: -98.802
Base-Backbone interact. energy: -1.188
local terms energy: -134.650632
where:
bonds (distance) C4'-P energy: -25.519
bonds (distance) P-C4' energy: -30.230
flat angles C4'-P-C4' energy: -31.446
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -31.101
Dist. restrs. and SS energy: 20.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -194.810659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.810659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.502145 (E_RNA)
where:
Base-Base interactions energy: -112.901
where: short stacking energy: -65.412
Base-Backbone interact. energy: -1.151
local terms energy: -96.449512
where:
bonds (distance) C4'-P energy: -24.086
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -17.199
flat angles P-C4'-P energy: -11.898
tors. eta vs tors. theta energy: -9.839
Dist. restrs. and SS energy: 15.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -202.322707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.322707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.421717 (E_RNA)
where:
Base-Base interactions energy: -113.720
where: short stacking energy: -60.720
Base-Backbone interact. energy: -0.848
local terms energy: -103.853706
where:
bonds (distance) C4'-P energy: -22.826
bonds (distance) P-C4' energy: -25.658
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -18.573
tors. eta vs tors. theta energy: -8.521
Dist. restrs. and SS energy: 16.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -161.605507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.605507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.096045 (E_RNA)
where:
Base-Base interactions energy: -71.082
where: short stacking energy: -45.808
Base-Backbone interact. energy: -1.030
local terms energy: -100.983681
where:
bonds (distance) C4'-P energy: -28.021
bonds (distance) P-C4' energy: -25.374
flat angles C4'-P-C4' energy: -19.930
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -4.377
Dist. restrs. and SS energy: 11.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -140.238771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.238771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.834272 (E_RNA)
where:
Base-Base interactions energy: -59.850
where: short stacking energy: -35.514
Base-Backbone interact. energy: -0.624
local terms energy: -92.360187
where:
bonds (distance) C4'-P energy: -25.799
bonds (distance) P-C4' energy: -26.023
flat angles C4'-P-C4' energy: -30.000
flat angles P-C4'-P energy: -16.437
tors. eta vs tors. theta energy: 5.899
Dist. restrs. and SS energy: 12.596 (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: 2
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -528.945212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.945212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.708908 (E_RNA)
where:
Base-Base interactions energy: -363.444
where: short stacking energy: -150.327
Base-Backbone interact. energy: -0.250
local terms energy: -172.015210
where:
bonds (distance) C4'-P energy: -31.019
bonds (distance) P-C4' energy: -35.256
flat angles C4'-P-C4' energy: -32.965
flat angles P-C4'-P energy: -28.509
tors. eta vs tors. theta energy: -44.265
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: 2, replica: 3
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -505.506767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.506767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.601742 (E_RNA)
where:
Base-Base interactions energy: -358.546
where: short stacking energy: -141.396
Base-Backbone interact. energy: -0.853
local terms energy: -157.202533
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -30.120
flat angles C4'-P-C4' energy: -35.446
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -43.190
Dist. restrs. and SS energy: 11.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -426.097281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.097281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.781099 (E_RNA)
where:
Base-Base interactions energy: -290.124
where: short stacking energy: -146.981
Base-Backbone interact. energy: 0.509
local terms energy: -152.166224
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -30.294
flat angles C4'-P-C4' energy: -28.081
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -45.109
Dist. restrs. and SS energy: 15.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -430.940034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.940034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.092237 (E_RNA)
where:
Base-Base interactions energy: -304.460
where: short stacking energy: -131.919
Base-Backbone interact. energy: -0.999
local terms energy: -143.633185
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -30.873
flat angles C4'-P-C4' energy: -30.394
flat angles P-C4'-P energy: -22.432
tors. eta vs tors. theta energy: -33.828
Dist. restrs. and SS energy: 18.152 (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: 1
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -416.315934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.315934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.758788 (E_RNA)
where:
Base-Base interactions energy: -269.067
where: short stacking energy: -119.128
Base-Backbone interact. energy: -0.290
local terms energy: -161.402261
where:
bonds (distance) C4'-P energy: -36.622
bonds (distance) P-C4' energy: -27.140
flat angles C4'-P-C4' energy: -31.904
flat angles P-C4'-P energy: -23.258
tors. eta vs tors. theta energy: -42.478
Dist. restrs. and SS energy: 14.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -322.695597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.695597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.687015 (E_RNA)
where:
Base-Base interactions energy: -203.613
where: short stacking energy: -95.162
Base-Backbone interact. energy: -1.123
local terms energy: -135.950644
where:
bonds (distance) C4'-P energy: -24.410
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -17.277
tors. eta vs tors. theta energy: -30.221
Dist. restrs. and SS energy: 17.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -242.079357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.079357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.142489 (E_RNA)
where:
Base-Base interactions energy: -131.399
where: short stacking energy: -50.641
Base-Backbone interact. energy: -0.903
local terms energy: -121.840394
where:
bonds (distance) C4'-P energy: -31.762
bonds (distance) P-C4' energy: -35.683
flat angles C4'-P-C4' energy: -28.086
flat angles P-C4'-P energy: -17.622
tors. eta vs tors. theta energy: -8.688
Dist. restrs. and SS energy: 12.063 (S_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: 254
Temperature: 1.250000
Total energy: -158.639511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.639511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.601164 (E_RNA)
where:
Base-Base interactions energy: -79.471
where: short stacking energy: -48.828
Base-Backbone interact. energy: -0.577
local terms energy: -95.553444
where:
bonds (distance) C4'-P energy: -30.439
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -24.932
flat angles P-C4'-P energy: -17.680
tors. eta vs tors. theta energy: 4.078
Dist. restrs. and SS energy: 16.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -155.278516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.278516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.399210 (E_RNA)
where:
Base-Base interactions energy: -98.173
where: short stacking energy: -45.621
Base-Backbone interact. energy: -0.416
local terms energy: -78.810140
where:
bonds (distance) C4'-P energy: -33.619
bonds (distance) P-C4' energy: -23.371
flat angles C4'-P-C4' energy: -14.332
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: 6.556
Dist. restrs. and SS energy: 22.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 254
Temperature: 1.350000
Total energy: -133.330451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.330451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.877975 (E_RNA)
where:
Base-Base interactions energy: -60.705
where: short stacking energy: -39.668
Base-Backbone interact. energy: 5.959
local terms energy: -98.146997
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -30.784
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -15.157
tors. eta vs tors. theta energy: 3.510
Dist. restrs. and SS energy: 19.548 (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: 2
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -508.283107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.283107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.092310 (E_RNA)
where:
Base-Base interactions energy: -347.632
where: short stacking energy: -138.290
Base-Backbone interact. energy: -0.592
local terms energy: -166.867875
where:
bonds (distance) C4'-P energy: -39.675
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -24.088
tors. eta vs tors. theta energy: -43.965
Dist. restrs. and SS energy: 6.809 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -445.614854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.614854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.254125 (E_RNA)
where:
Base-Base interactions energy: -303.034
where: short stacking energy: -135.924
Base-Backbone interact. energy: -0.056
local terms energy: -158.164071
where:
bonds (distance) C4'-P energy: -30.908
bonds (distance) P-C4' energy: -35.951
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -33.862
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: 3, replica: 3
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -489.115990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.115990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.435780 (E_RNA)
where:
Base-Base interactions energy: -340.250
where: short stacking energy: -147.641
Base-Backbone interact. energy: -2.560
local terms energy: -155.626450
where:
bonds (distance) C4'-P energy: -25.271
bonds (distance) P-C4' energy: -32.539
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -18.684
tors. eta vs tors. theta energy: -44.796
Dist. restrs. and SS energy: 9.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 255
Temperature: 1.050000
Total energy: -430.068862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.068862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.379952 (E_RNA)
where:
Base-Base interactions energy: -303.060
where: short stacking energy: -117.760
Base-Backbone interact. energy: -0.850
local terms energy: -148.445004
where:
bonds (distance) C4'-P energy: -26.596
bonds (distance) P-C4' energy: -32.416
flat angles C4'-P-C4' energy: -36.322
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -35.053
Dist. restrs. and SS energy: 18.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.975 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 255
Temperature: 1.100000
Total energy: -382.435605 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.435605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.934068 (E_RNA)
where:
Base-Base interactions energy: -256.418
where: short stacking energy: -102.805
Base-Backbone interact. energy: -0.464
local terms energy: -136.052517
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -27.467
flat angles P-C4'-P energy: -15.508
tors. eta vs tors. theta energy: -31.818
Dist. restrs. and SS energy: 10.498 (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: 255
Temperature: 1.150000
Total energy: -320.712957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.712957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.214714 (E_RNA)
where:
Base-Base interactions energy: -206.016
where: short stacking energy: -108.411
Base-Backbone interact. energy: -0.174
local terms energy: -129.025482
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -26.968
flat angles C4'-P-C4' energy: -23.088
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -33.278
Dist. restrs. and SS energy: 14.502 (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: 5
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -246.655102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.655102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.703284 (E_RNA)
where:
Base-Base interactions energy: -158.077
where: short stacking energy: -76.205
Base-Backbone interact. energy: -0.021
local terms energy: -107.605135
where:
bonds (distance) C4'-P energy: -25.529
bonds (distance) P-C4' energy: -26.561
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -14.940
tors. eta vs tors. theta energy: -11.595
Dist. restrs. and SS energy: 19.048 (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: 4
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -175.497223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.497223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.031824 (E_RNA)
where:
Base-Base interactions energy: -89.219
where: short stacking energy: -59.133
Base-Backbone interact. energy: -1.009
local terms energy: -98.803849
where:
bonds (distance) C4'-P energy: -27.448
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -19.091
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -6.208
Dist. restrs. and SS energy: 13.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -162.219206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.219206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.755595 (E_RNA)
where:
Base-Base interactions energy: -71.376
where: short stacking energy: -66.301
Base-Backbone interact. energy: -0.890
local terms energy: -105.489459
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -15.891
flat angles C4'-P-C4' energy: -31.541
flat angles P-C4'-P energy: -19.819
tors. eta vs tors. theta energy: -10.835
Dist. restrs. and SS energy: 15.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -143.993375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.993375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.316160 (E_RNA)
where:
Base-Base interactions energy: -58.429
where: short stacking energy: -28.985
Base-Backbone interact. energy: -1.847
local terms energy: -96.040359
where:
bonds (distance) C4'-P energy: -31.451
bonds (distance) P-C4' energy: -32.207
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -13.029
tors. eta vs tors. theta energy: 7.087
Dist. restrs. and SS energy: 12.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -513.179832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.179832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.196180 (E_RNA)
where:
Base-Base interactions energy: -352.095
where: short stacking energy: -137.542
Base-Backbone interact. energy: -1.779
local terms energy: -164.321780
where:
bonds (distance) C4'-P energy: -37.902
bonds (distance) P-C4' energy: -33.030
flat angles C4'-P-C4' energy: -26.359
flat angles P-C4'-P energy: -24.155
tors. eta vs tors. theta energy: -42.875
Dist. restrs. and SS energy: 5.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 7
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -444.639674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.639674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.427626 (E_RNA)
where:
Base-Base interactions energy: -294.677
where: short stacking energy: -137.250
Base-Backbone interact. energy: 0.167
local terms energy: -166.219691
where:
bonds (distance) C4'-P energy: -30.443
bonds (distance) P-C4' energy: -39.623
flat angles C4'-P-C4' energy: -33.388
flat angles P-C4'-P energy: -22.694
tors. eta vs tors. theta energy: -40.072
Dist. restrs. and SS energy: 15.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -521.385955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.385955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.460224 (E_RNA)
where:
Base-Base interactions energy: -363.222
where: short stacking energy: -141.931
Base-Backbone interact. energy: 0.192
local terms energy: -171.430429
where:
bonds (distance) C4'-P energy: -32.018
bonds (distance) P-C4' energy: -32.181
flat angles C4'-P-C4' energy: -34.078
flat angles P-C4'-P energy: -25.296
tors. eta vs tors. theta energy: -47.858
Dist. restrs. and SS energy: 13.074 (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: 10
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -440.821958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.821958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.540655 (E_RNA)
where:
Base-Base interactions energy: -300.683
where: short stacking energy: -129.117
Base-Backbone interact. energy: 0.012
local terms energy: -158.222501
where:
bonds (distance) C4'-P energy: -24.506
bonds (distance) P-C4' energy: -35.709
flat angles C4'-P-C4' energy: -38.569
flat angles P-C4'-P energy: -23.703
tors. eta vs tors. theta energy: -35.735
Dist. restrs. and SS energy: 17.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -439.995347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.995347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.885642 (E_RNA)
where:
Base-Base interactions energy: -301.843
where: short stacking energy: -127.101
Base-Backbone interact. energy: 1.431
local terms energy: -154.473050
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -25.080
flat angles C4'-P-C4' energy: -38.126
flat angles P-C4'-P energy: -21.260
tors. eta vs tors. theta energy: -35.648
Dist. restrs. and SS energy: 14.890 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -333.564759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.564759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.963472 (E_RNA)
where:
Base-Base interactions energy: -209.536
where: short stacking energy: -99.536
Base-Backbone interact. energy: -0.480
local terms energy: -143.947564
where:
bonds (distance) C4'-P energy: -27.570
bonds (distance) P-C4' energy: -35.442
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -29.830
Dist. restrs. and SS energy: 20.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -274.044988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.044988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.447922 (E_RNA)
where:
Base-Base interactions energy: -167.955
where: short stacking energy: -83.892
Base-Backbone interact. energy: -0.635
local terms energy: -123.857574
where:
bonds (distance) C4'-P energy: -26.477
bonds (distance) P-C4' energy: -34.258
flat angles C4'-P-C4' energy: -31.019
flat angles P-C4'-P energy: -16.773
tors. eta vs tors. theta energy: -15.331
Dist. restrs. and SS energy: 18.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -166.362744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.362744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.772630 (E_RNA)
where:
Base-Base interactions energy: -81.559
where: short stacking energy: -59.877
Base-Backbone interact. energy: -1.722
local terms energy: -95.491730
where:
bonds (distance) C4'-P energy: -21.895
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -30.937
flat angles P-C4'-P energy: -10.617
tors. eta vs tors. theta energy: -4.147
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: 9, replica: 9
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -166.209386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.209386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.411334 (E_RNA)
where:
Base-Base interactions energy: -75.232
where: short stacking energy: -61.785
Base-Backbone interact. energy: -0.786
local terms energy: -106.393796
where:
bonds (distance) C4'-P energy: -20.917
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -15.374
tors. eta vs tors. theta energy: -11.213
Dist. restrs. and SS energy: 16.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -138.578178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.578178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.670704 (E_RNA)
where:
Base-Base interactions energy: -65.318
where: short stacking energy: -43.597
Base-Backbone interact. energy: 4.278
local terms energy: -96.630695
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -23.056
flat angles P-C4'-P energy: -17.388
tors. eta vs tors. theta energy: 4.065
Dist. restrs. and SS energy: 19.093 (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: 2
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -519.355773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.355773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.463635 (E_RNA)
where:
Base-Base interactions energy: -358.205
where: short stacking energy: -146.844
Base-Backbone interact. energy: -1.870
local terms energy: -166.388212
where:
bonds (distance) C4'-P energy: -31.126
bonds (distance) P-C4' energy: -36.181
flat angles C4'-P-C4' energy: -30.178
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -46.049
Dist. restrs. and SS energy: 7.108 (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: 3
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -516.158910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.158910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.787037 (E_RNA)
where:
Base-Base interactions energy: -358.045
where: short stacking energy: -149.888
Base-Backbone interact. energy: -2.822
local terms energy: -167.920591
where:
bonds (distance) C4'-P energy: -32.806
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -34.871
flat angles P-C4'-P energy: -23.576
tors. eta vs tors. theta energy: -46.152
Dist. restrs. and SS energy: 12.628 (S_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: 257
Temperature: 1.000000
Total energy: -444.302410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.302410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.843180 (E_RNA)
where:
Base-Base interactions energy: -293.519
where: short stacking energy: -135.242
Base-Backbone interact. energy: -0.842
local terms energy: -163.481737
where:
bonds (distance) C4'-P energy: -35.921
bonds (distance) P-C4' energy: -34.046
flat angles C4'-P-C4' energy: -39.364
flat angles P-C4'-P energy: -23.734
tors. eta vs tors. theta energy: -30.416
Dist. restrs. and SS energy: 13.541 (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: 1
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -425.676366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.676366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.726989 (E_RNA)
where:
Base-Base interactions energy: -285.694
where: short stacking energy: -130.676
Base-Backbone interact. energy: -0.480
local terms energy: -150.553447
where:
bonds (distance) C4'-P energy: -24.207
bonds (distance) P-C4' energy: -34.876
flat angles C4'-P-C4' energy: -28.729
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -37.566
Dist. restrs. and SS energy: 11.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -401.090753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.090753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.200221 (E_RNA)
where:
Base-Base interactions energy: -294.160
where: short stacking energy: -111.600
Base-Backbone interact. energy: 2.400
local terms energy: -128.753804
where:
bonds (distance) C4'-P energy: -23.911
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -25.986
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -29.917
Dist. restrs. and SS energy: 19.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -242.210007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.210007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.210158 (E_RNA)
where:
Base-Base interactions energy: -139.775
where: short stacking energy: -63.479
Base-Backbone interact. energy: 0.987
local terms energy: -115.422076
where:
bonds (distance) C4'-P energy: -33.235
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -22.949
tors. eta vs tors. theta energy: 0.018
Dist. restrs. and SS energy: 12.000 (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: 257
Temperature: 1.200000
Total energy: -309.029055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.029055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.590750 (E_RNA)
where:
Base-Base interactions energy: -199.688
where: short stacking energy: -90.729
Base-Backbone interact. energy: 1.886
local terms energy: -125.788350
where:
bonds (distance) C4'-P energy: -28.616
bonds (distance) P-C4' energy: -30.365
flat angles C4'-P-C4' energy: -26.980
flat angles P-C4'-P energy: -20.637
tors. eta vs tors. theta energy: -19.190
Dist. restrs. and SS energy: 14.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -180.624406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.624406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.693542 (E_RNA)
where:
Base-Base interactions energy: -91.886
where: short stacking energy: -52.200
Base-Backbone interact. energy: 5.659
local terms energy: -109.466420
where:
bonds (distance) C4'-P energy: -31.292
bonds (distance) P-C4' energy: -35.245
flat angles C4'-P-C4' energy: -24.574
flat angles P-C4'-P energy: -12.173
tors. eta vs tors. theta energy: -6.183
Dist. restrs. and SS energy: 15.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -152.763528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.763528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.325187 (E_RNA)
where:
Base-Base interactions energy: -63.427
where: short stacking energy: -44.514
Base-Backbone interact. energy: -0.605
local terms energy: -96.292763
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -25.309
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: 4.745
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: 10, replica: 6
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -139.196577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.196577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.762306 (E_RNA)
where:
Base-Base interactions energy: -66.245
where: short stacking energy: -36.481
Base-Backbone interact. energy: -1.165
local terms energy: -92.352281
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -32.253
flat angles C4'-P-C4' energy: -24.317
flat angles P-C4'-P energy: -16.660
tors. eta vs tors. theta energy: 6.131
Dist. restrs. and SS energy: 20.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -527.894583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.894583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.028762 (E_RNA)
where:
Base-Base interactions energy: -374.297
where: short stacking energy: -145.981
Base-Backbone interact. energy: -1.915
local terms energy: -163.816410
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -30.533
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -23.998
tors. eta vs tors. theta energy: -47.915
Dist. restrs. and SS energy: 12.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -500.803701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.803701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.625502 (E_RNA)
where:
Base-Base interactions energy: -345.887
where: short stacking energy: -139.298
Base-Backbone interact. energy: 0.198
local terms energy: -162.936176
where:
bonds (distance) C4'-P energy: -30.652
bonds (distance) P-C4' energy: -35.178
flat angles C4'-P-C4' energy: -31.013
flat angles P-C4'-P energy: -22.340
tors. eta vs tors. theta energy: -43.752
Dist. restrs. and SS energy: 7.822 (S_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: 258
Temperature: 1.000000
Total energy: -430.035555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.035555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.806156 (E_RNA)
where:
Base-Base interactions energy: -274.769
where: short stacking energy: -119.682
Base-Backbone interact. energy: -0.503
local terms energy: -166.533717
where:
bonds (distance) C4'-P energy: -30.856
bonds (distance) P-C4' energy: -37.406
flat angles C4'-P-C4' energy: -36.328
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -36.262
Dist. restrs. and SS energy: 11.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 258
Temperature: 1.050000
Total energy: -422.226559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.226559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.190676 (E_RNA)
where:
Base-Base interactions energy: -277.971
where: short stacking energy: -112.710
Base-Backbone interact. energy: -0.272
local terms energy: -156.947237
where:
bonds (distance) C4'-P energy: -29.844
bonds (distance) P-C4' energy: -38.209
flat angles C4'-P-C4' energy: -32.477
flat angles P-C4'-P energy: -25.325
tors. eta vs tors. theta energy: -31.093
Dist. restrs. and SS energy: 12.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -409.262065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.262065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.786296 (E_RNA)
where:
Base-Base interactions energy: -280.589
where: short stacking energy: -125.877
Base-Backbone interact. energy: 2.670
local terms energy: -151.867046
where:
bonds (distance) C4'-P energy: -35.672
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -31.610
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -33.182
Dist. restrs. and SS energy: 20.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -279.518592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.518592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.124123 (E_RNA)
where:
Base-Base interactions energy: -185.809
where: short stacking energy: -87.890
Base-Backbone interact. energy: 2.293
local terms energy: -112.608091
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -33.122
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -12.346
tors. eta vs tors. theta energy: -13.534
Dist. restrs. and SS energy: 16.606 (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: 8
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -256.239338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.239338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.130507 (E_RNA)
where:
Base-Base interactions energy: -174.770
where: short stacking energy: -75.014
Base-Backbone interact. energy: -0.703
local terms energy: -103.657415
where:
bonds (distance) C4'-P energy: -17.257
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -21.579
flat angles P-C4'-P energy: -16.079
tors. eta vs tors. theta energy: -14.926
Dist. restrs. and SS energy: 22.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -160.518764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.518764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.317098 (E_RNA)
where:
Base-Base interactions energy: -90.462
where: short stacking energy: -56.050
Base-Backbone interact. energy: -2.128
local terms energy: -83.727115
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -21.592
flat angles C4'-P-C4' energy: -26.189
flat angles P-C4'-P energy: -11.386
tors. eta vs tors. theta energy: 6.706
Dist. restrs. and SS energy: 15.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -157.927214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.927214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.154268 (E_RNA)
where:
Base-Base interactions energy: -85.461
where: short stacking energy: -71.291
Base-Backbone interact. energy: 1.206
local terms energy: -98.338200
where:
bonds (distance) C4'-P energy: -14.580
bonds (distance) P-C4' energy: -33.227
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -12.768
tors. eta vs tors. theta energy: -6.868
Dist. restrs. and SS energy: 24.227 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 258
Temperature: 1.350000
Total energy: -142.295114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.295114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.437885 (E_RNA)
where:
Base-Base interactions energy: -78.403
where: short stacking energy: -46.099
Base-Backbone interact. energy: -0.559
local terms energy: -83.476019
where:
bonds (distance) C4'-P energy: -25.188
bonds (distance) P-C4' energy: -26.417
flat angles C4'-P-C4' energy: -19.130
flat angles P-C4'-P energy: -15.636
tors. eta vs tors. theta energy: 2.896
Dist. restrs. and SS energy: 20.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -529.446634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.446634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.333267 (E_RNA)
where:
Base-Base interactions energy: -365.680
where: short stacking energy: -154.970
Base-Backbone interact. energy: -2.227
local terms energy: -174.426882
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -33.930
flat angles C4'-P-C4' energy: -35.834
flat angles P-C4'-P energy: -20.626
tors. eta vs tors. theta energy: -51.274
Dist. restrs. and SS energy: 12.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -519.826093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.826093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.586294 (E_RNA)
where:
Base-Base interactions energy: -361.364
where: short stacking energy: -145.052
Base-Backbone interact. energy: 0.430
local terms energy: -165.651975
where:
bonds (distance) C4'-P energy: -33.982
bonds (distance) P-C4' energy: -32.493
flat angles C4'-P-C4' energy: -35.705
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -42.243
Dist. restrs. and SS energy: 6.760 (S_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: 259
Temperature: 1.000000
Total energy: -446.972443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.972443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.697640 (E_RNA)
where:
Base-Base interactions energy: -305.479
where: short stacking energy: -127.663
Base-Backbone interact. energy: -0.339
local terms energy: -149.879375
where:
bonds (distance) C4'-P energy: -36.217
bonds (distance) P-C4' energy: -29.123
flat angles C4'-P-C4' energy: -30.711
flat angles P-C4'-P energy: -15.006
tors. eta vs tors. theta energy: -38.822
Dist. restrs. and SS energy: 8.725 (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: 10
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -412.858949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.858949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.869011 (E_RNA)
where:
Base-Base interactions energy: -284.509
where: short stacking energy: -126.200
Base-Backbone interact. energy: -0.767
local terms energy: -148.593549
where:
bonds (distance) C4'-P energy: -27.849
bonds (distance) P-C4' energy: -29.000
flat angles C4'-P-C4' energy: -38.010
flat angles P-C4'-P energy: -19.924
tors. eta vs tors. theta energy: -33.811
Dist. restrs. and SS energy: 21.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -416.967370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.967370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.401592 (E_RNA)
where:
Base-Base interactions energy: -281.630
where: short stacking energy: -108.333
Base-Backbone interact. energy: -1.381
local terms energy: -147.390837
where:
bonds (distance) C4'-P energy: -32.446
bonds (distance) P-C4' energy: -36.692
flat angles C4'-P-C4' energy: -30.674
flat angles P-C4'-P energy: -19.258
tors. eta vs tors. theta energy: -28.320
Dist. restrs. and SS energy: 13.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -251.869782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.869782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.504369 (E_RNA)
where:
Base-Base interactions energy: -147.707
where: short stacking energy: -75.361
Base-Backbone interact. energy: -0.831
local terms energy: -120.966888
where:
bonds (distance) C4'-P energy: -26.103
bonds (distance) P-C4' energy: -30.171
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -16.132
tors. eta vs tors. theta energy: -20.898
Dist. restrs. and SS energy: 17.635 (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: 259
Temperature: 1.200000
Total energy: -210.379588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.379588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.670299 (E_RNA)
where:
Base-Base interactions energy: -118.073
where: short stacking energy: -78.441
Base-Backbone interact. energy: -0.874
local terms energy: -106.722499
where:
bonds (distance) C4'-P energy: -31.564
bonds (distance) P-C4' energy: -19.244
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -11.014
tors. eta vs tors. theta energy: -15.860
Dist. restrs. and SS energy: 15.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -153.335425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.335425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.135811 (E_RNA)
where:
Base-Base interactions energy: -60.405
where: short stacking energy: -43.908
Base-Backbone interact. energy: -0.194
local terms energy: -107.536299
where:
bonds (distance) C4'-P energy: -36.007
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -25.330
flat angles P-C4'-P energy: -14.580
tors. eta vs tors. theta energy: 0.663
Dist. restrs. and SS energy: 14.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -162.923840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.923840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.101513 (E_RNA)
where:
Base-Base interactions energy: -74.170
where: short stacking energy: -42.809
Base-Backbone interact. energy: -1.420
local terms energy: -102.511334
where:
bonds (distance) C4'-P energy: -31.862
bonds (distance) P-C4' energy: -32.681
flat angles C4'-P-C4' energy: -21.407
flat angles P-C4'-P energy: -17.965
tors. eta vs tors. theta energy: 1.404
Dist. restrs. and SS energy: 15.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -167.076323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.076323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.362636 (E_RNA)
where:
Base-Base interactions energy: -73.860
where: short stacking energy: -37.670
Base-Backbone interact. energy: 0.489
local terms energy: -99.991483
where:
bonds (distance) C4'-P energy: -24.900
bonds (distance) P-C4' energy: -25.475
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: 0.211
Dist. restrs. and SS energy: 6.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -530.458284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.458284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.695337 (E_RNA)
where:
Base-Base interactions energy: -377.500
where: short stacking energy: -154.415
Base-Backbone interact. energy: 0.568
local terms energy: -167.762888
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -37.055
flat angles C4'-P-C4' energy: -35.540
flat angles P-C4'-P energy: -26.597
tors. eta vs tors. theta energy: -44.316
Dist. restrs. and SS energy: 14.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -522.668630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.668630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.102378 (E_RNA)
where:
Base-Base interactions energy: -364.074
where: short stacking energy: -142.692
Base-Backbone interact. energy: -0.200
local terms energy: -166.827808
where:
bonds (distance) C4'-P energy: -33.162
bonds (distance) P-C4' energy: -31.506
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -47.552
Dist. restrs. and SS energy: 8.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 260
Temperature: 1.000000
Total energy: -436.550058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.550058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.558788 (E_RNA)
where:
Base-Base interactions energy: -314.345
where: short stacking energy: -124.621
Base-Backbone interact. energy: -1.105
local terms energy: -141.109153
where:
bonds (distance) C4'-P energy: -24.485
bonds (distance) P-C4' energy: -35.061
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -17.384
tors. eta vs tors. theta energy: -31.364
Dist. restrs. and SS energy: 20.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 260
Temperature: 1.050000
Total energy: -400.917860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.917860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.978104 (E_RNA)
where:
Base-Base interactions energy: -267.023
where: short stacking energy: -100.654
Base-Backbone interact. energy: -1.762
local terms energy: -138.193610
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -35.975
flat angles C4'-P-C4' energy: -33.286
flat angles P-C4'-P energy: -17.416
tors. eta vs tors. theta energy: -27.868
Dist. restrs. and SS energy: 6.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -405.641427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.641427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.821707 (E_RNA)
where:
Base-Base interactions energy: -288.333
where: short stacking energy: -113.256
Base-Backbone interact. energy: 0.856
local terms energy: -135.189841
where:
bonds (distance) C4'-P energy: -20.736
bonds (distance) P-C4' energy: -32.008
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -26.155
tors. eta vs tors. theta energy: -27.474
Dist. restrs. and SS energy: 16.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -236.453764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.453764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.928035 (E_RNA)
where:
Base-Base interactions energy: -136.885
where: short stacking energy: -55.431
Base-Backbone interact. energy: -1.307
local terms energy: -115.735324
where:
bonds (distance) C4'-P energy: -35.879
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -20.303
tors. eta vs tors. theta energy: -3.998
Dist. restrs. and SS energy: 17.474 (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: 8
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -235.167659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.167659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.622212 (E_RNA)
where:
Base-Base interactions energy: -139.545
where: short stacking energy: -57.669
Base-Backbone interact. energy: -0.921
local terms energy: -115.155814
where:
bonds (distance) C4'-P energy: -30.978
bonds (distance) P-C4' energy: -31.180
flat angles C4'-P-C4' energy: -24.509
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -13.020
Dist. restrs. and SS energy: 20.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -155.676427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.676427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.754637 (E_RNA)
where:
Base-Base interactions energy: -70.218
where: short stacking energy: -37.363
Base-Backbone interact. energy: -0.673
local terms energy: -98.863441
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -29.750
flat angles P-C4'-P energy: -13.720
tors. eta vs tors. theta energy: 1.141
Dist. restrs. and SS energy: 14.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -173.683639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.683639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.204731 (E_RNA)
where:
Base-Base interactions energy: -77.084
where: short stacking energy: -34.498
Base-Backbone interact. energy: -1.477
local terms energy: -110.643623
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -21.548
tors. eta vs tors. theta energy: -2.586
Dist. restrs. and SS energy: 15.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 260
Temperature: 1.350000
Total energy: -135.179180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.179180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.851026 (E_RNA)
where:
Base-Base interactions energy: -59.127
where: short stacking energy: -33.335
Base-Backbone interact. energy: -0.584
local terms energy: -89.140690
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -28.975
flat angles C4'-P-C4' energy: -22.091
flat angles P-C4'-P energy: -13.367
tors. eta vs tors. theta energy: 3.517
Dist. restrs. and SS energy: 13.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -527.949183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.949183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.885972 (E_RNA)
where:
Base-Base interactions energy: -379.777
where: short stacking energy: -155.877
Base-Backbone interact. energy: 0.754
local terms energy: -161.862254
where:
bonds (distance) C4'-P energy: -29.019
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -34.410
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -47.216
Dist. restrs. and SS energy: 12.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -524.198624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.198624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.766059 (E_RNA)
where:
Base-Base interactions energy: -362.061
where: short stacking energy: -158.267
Base-Backbone interact. energy: 0.147
local terms energy: -169.852682
where:
bonds (distance) C4'-P energy: -28.099
bonds (distance) P-C4' energy: -35.347
flat angles C4'-P-C4' energy: -37.046
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -44.758
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: 3, replica: 10
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -439.775611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.775611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.468309 (E_RNA)
where:
Base-Base interactions energy: -312.703
where: short stacking energy: -111.791
Base-Backbone interact. energy: -1.006
local terms energy: -144.759909
where:
bonds (distance) C4'-P energy: -35.212
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -15.969
tors. eta vs tors. theta energy: -33.017
Dist. restrs. and SS energy: 18.693 (S_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: 261
Temperature: 1.050000
Total energy: -420.611803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.611803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.893943 (E_RNA)
where:
Base-Base interactions energy: -289.888
where: short stacking energy: -118.807
Base-Backbone interact. energy: -0.430
local terms energy: -145.575832
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -34.128
Dist. restrs. and SS energy: 15.282 (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: 1
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -400.706225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.706225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.231453 (E_RNA)
where:
Base-Base interactions energy: -271.398
where: short stacking energy: -128.138
Base-Backbone interact. energy: -1.063
local terms energy: -141.769776
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -26.862
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -18.964
tors. eta vs tors. theta energy: -35.480
Dist. restrs. and SS energy: 13.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -265.529504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.529504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.670290 (E_RNA)
where:
Base-Base interactions energy: -149.414
where: short stacking energy: -63.851
Base-Backbone interact. energy: -0.728
local terms energy: -133.528079
where:
bonds (distance) C4'-P energy: -35.559
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -31.903
flat angles P-C4'-P energy: -21.545
tors. eta vs tors. theta energy: -14.251
Dist. restrs. and SS energy: 18.141 (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: 5
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -220.949410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.949410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.289085 (E_RNA)
where:
Base-Base interactions energy: -115.267
where: short stacking energy: -69.298
Base-Backbone interact. energy: 0.964
local terms energy: -123.986228
where:
bonds (distance) C4'-P energy: -32.095
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -22.128
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -16.139
Dist. restrs. and SS energy: 17.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -175.542820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.542820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.072665 (E_RNA)
where:
Base-Base interactions energy: -81.370
where: short stacking energy: -38.069
Base-Backbone interact. energy: -1.196
local terms energy: -100.506675
where:
bonds (distance) C4'-P energy: -25.767
bonds (distance) P-C4' energy: -35.167
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -13.445
tors. eta vs tors. theta energy: 2.122
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: 9, replica: 6
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -149.073521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.073521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.362355 (E_RNA)
where:
Base-Base interactions energy: -60.546
where: short stacking energy: -39.654
Base-Backbone interact. energy: 0.809
local terms energy: -102.625691
where:
bonds (distance) C4'-P energy: -30.154
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -21.805
flat angles P-C4'-P energy: -20.817
tors. eta vs tors. theta energy: 0.538
Dist. restrs. and SS energy: 13.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 261
Temperature: 1.350000
Total energy: -134.934242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.934242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.002592 (E_RNA)
where:
Base-Base interactions energy: -75.680
where: short stacking energy: -42.495
Base-Backbone interact. energy: -0.970
local terms energy: -69.393885
where:
bonds (distance) C4'-P energy: -26.859
bonds (distance) P-C4' energy: -18.598
flat angles C4'-P-C4' energy: -15.450
flat angles P-C4'-P energy: -2.682
tors. eta vs tors. theta energy: -5.805
Dist. restrs. and SS energy: 11.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -531.901531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.901531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.332977 (E_RNA)
where:
Base-Base interactions energy: -361.580
where: short stacking energy: -154.337
Base-Backbone interact. energy: -0.380
local terms energy: -184.373168
where:
bonds (distance) C4'-P energy: -39.337
bonds (distance) P-C4' energy: -38.282
flat angles C4'-P-C4' energy: -34.043
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -48.527
Dist. restrs. and SS energy: 14.431 (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: 2
=====================================
Write number: 262
Temperature: 0.950000
Total energy: -522.523449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.523449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.734600 (E_RNA)
where:
Base-Base interactions energy: -363.576
where: short stacking energy: -158.930
Base-Backbone interact. energy: -0.405
local terms energy: -165.753156
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -36.402
flat angles C4'-P-C4' energy: -34.165
flat angles P-C4'-P energy: -16.649
tors. eta vs tors. theta energy: -47.959
Dist. restrs. and SS energy: 7.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -400.734459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.734459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.385898 (E_RNA)
where:
Base-Base interactions energy: -272.370
where: short stacking energy: -118.834
Base-Backbone interact. energy: -0.872
local terms energy: -144.143725
where:
bonds (distance) C4'-P energy: -19.506
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -36.265
flat angles P-C4'-P energy: -24.168
tors. eta vs tors. theta energy: -34.001
Dist. restrs. and SS energy: 16.651 (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: 10
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -422.003291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.003291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.838600 (E_RNA)
where:
Base-Base interactions energy: -302.849
where: short stacking energy: -127.494
Base-Backbone interact. energy: -1.312
local terms energy: -142.677843
where:
bonds (distance) C4'-P energy: -19.247
bonds (distance) P-C4' energy: -33.901
flat angles C4'-P-C4' energy: -35.325
flat angles P-C4'-P energy: -23.553
tors. eta vs tors. theta energy: -30.651
Dist. restrs. and SS energy: 24.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -400.386982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.386982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.243252 (E_RNA)
where:
Base-Base interactions energy: -255.690
where: short stacking energy: -116.612
Base-Backbone interact. energy: -0.831
local terms energy: -155.722613
where:
bonds (distance) C4'-P energy: -37.519
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -32.816
flat angles P-C4'-P energy: -15.781
tors. eta vs tors. theta energy: -40.095
Dist. restrs. and SS energy: 11.856 (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: 8
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -261.489301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.489301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.165823 (E_RNA)
where:
Base-Base interactions energy: -141.670
where: short stacking energy: -67.589
Base-Backbone interact. energy: -0.450
local terms energy: -131.046241
where:
bonds (distance) C4'-P energy: -39.606
bonds (distance) P-C4' energy: -36.797
flat angles C4'-P-C4' energy: -32.818
flat angles P-C4'-P energy: -14.538
tors. eta vs tors. theta energy: -7.287
Dist. restrs. and SS energy: 11.677 (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: 9
=====================================
Write number: 262
Temperature: 1.200000
Total energy: -200.342549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.342549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.383243 (E_RNA)
where:
Base-Base interactions energy: -102.486
where: short stacking energy: -57.903
Base-Backbone interact. energy: 0.539
local terms energy: -113.503631
where:
bonds (distance) C4'-P energy: -28.564
bonds (distance) P-C4' energy: -30.342
flat angles C4'-P-C4' energy: -29.755
flat angles P-C4'-P energy: -15.355
tors. eta vs tors. theta energy: -9.488
Dist. restrs. and SS energy: 14.041 (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: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -198.017318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.017318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.130078 (E_RNA)
where:
Base-Base interactions energy: -93.068
where: short stacking energy: -51.065
Base-Backbone interact. energy: -0.628
local terms energy: -115.433363
where:
bonds (distance) C4'-P energy: -33.784
bonds (distance) P-C4' energy: -37.149
flat angles C4'-P-C4' energy: -30.171
flat angles P-C4'-P energy: -11.846
tors. eta vs tors. theta energy: -2.484
Dist. restrs. and SS energy: 11.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 262
Temperature: 1.300000
Total energy: -179.449411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.449411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.342117 (E_RNA)
where:
Base-Base interactions energy: -106.036
where: short stacking energy: -51.864
Base-Backbone interact. energy: -1.091
local terms energy: -92.215791
where:
bonds (distance) C4'-P energy: -19.149
bonds (distance) P-C4' energy: -31.743
flat angles C4'-P-C4' energy: -24.147
flat angles P-C4'-P energy: -16.778
tors. eta vs tors. theta energy: -0.399
Dist. restrs. and SS energy: 19.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -145.814920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.814920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.759065 (E_RNA)
where:
Base-Base interactions energy: -63.764
where: short stacking energy: -33.661
Base-Backbone interact. energy: 1.274
local terms energy: -94.268724
where:
bonds (distance) C4'-P energy: -24.744
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -23.521
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: 3.370
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: 1, replica: 3
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -533.549664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.549664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.640952 (E_RNA)
where:
Base-Base interactions energy: -376.792
where: short stacking energy: -151.519
Base-Backbone interact. energy: -1.021
local terms energy: -167.827832
where:
bonds (distance) C4'-P energy: -28.477
bonds (distance) P-C4' energy: -31.255
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -51.066
Dist. restrs. and SS energy: 12.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -520.809885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.809885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.281803 (E_RNA)
where:
Base-Base interactions energy: -354.844
where: short stacking energy: -143.116
Base-Backbone interact. energy: 0.325
local terms energy: -176.762329
where:
bonds (distance) C4'-P energy: -34.632
bonds (distance) P-C4' energy: -39.707
flat angles C4'-P-C4' energy: -37.400
flat angles P-C4'-P energy: -23.493
tors. eta vs tors. theta energy: -41.531
Dist. restrs. and SS energy: 10.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 7
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -411.492175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.492175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.413126 (E_RNA)
where:
Base-Base interactions energy: -283.384
where: short stacking energy: -110.053
Base-Backbone interact. energy: -0.118
local terms energy: -141.911315
where:
bonds (distance) C4'-P energy: -29.127
bonds (distance) P-C4' energy: -35.376
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -28.958
Dist. restrs. and SS energy: 13.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 263
Temperature: 1.050000
Total energy: -422.998092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.998092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.869569 (E_RNA)
where:
Base-Base interactions energy: -282.843
where: short stacking energy: -150.543
Base-Backbone interact. energy: 0.849
local terms energy: -154.875559
where:
bonds (distance) C4'-P energy: -28.572
bonds (distance) P-C4' energy: -27.629
flat angles C4'-P-C4' energy: -36.685
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -42.200
Dist. restrs. and SS energy: 13.871 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -424.341074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.341074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.468500 (E_RNA)
where:
Base-Base interactions energy: -306.496
where: short stacking energy: -118.584
Base-Backbone interact. energy: -1.036
local terms energy: -136.935639
where:
bonds (distance) C4'-P energy: -30.622
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -31.964
Dist. restrs. and SS energy: 20.127 (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: 8
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -264.842152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.842152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.367822 (E_RNA)
where:
Base-Base interactions energy: -168.913
where: short stacking energy: -91.431
Base-Backbone interact. energy: -0.325
local terms energy: -121.129076
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -28.995
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -17.997
tors. eta vs tors. theta energy: -21.599
Dist. restrs. and SS energy: 25.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -207.902072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.902072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.685655 (E_RNA)
where:
Base-Base interactions energy: -115.223
where: short stacking energy: -68.424
Base-Backbone interact. energy: -1.613
local terms energy: -101.850123
where:
bonds (distance) C4'-P energy: -25.202
bonds (distance) P-C4' energy: -29.003
flat angles C4'-P-C4' energy: -19.535
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -7.280
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: 5
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -224.482916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.482916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.854062 (E_RNA)
where:
Base-Base interactions energy: -129.378
where: short stacking energy: -65.964
Base-Backbone interact. energy: -2.052
local terms energy: -105.423712
where:
bonds (distance) C4'-P energy: -25.697
bonds (distance) P-C4' energy: -34.651
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -12.799
tors. eta vs tors. theta energy: -7.600
Dist. restrs. and SS energy: 12.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -161.342326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.342326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.639007 (E_RNA)
where:
Base-Base interactions energy: -81.230
where: short stacking energy: -51.445
Base-Backbone interact. energy: -1.452
local terms energy: -97.957060
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -31.931
flat angles C4'-P-C4' energy: -21.356
flat angles P-C4'-P energy: -18.379
tors. eta vs tors. theta energy: -0.105
Dist. restrs. and SS energy: 19.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -158.621084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.621084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.807315 (E_RNA)
where:
Base-Base interactions energy: -86.430
where: short stacking energy: -42.412
Base-Backbone interact. energy: -0.333
local terms energy: -87.044817
where:
bonds (distance) C4'-P energy: -22.024
bonds (distance) P-C4' energy: -32.031
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -8.165
tors. eta vs tors. theta energy: 4.610
Dist. restrs. and SS energy: 15.186 (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: 2
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -531.336394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.336394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.156516 (E_RNA)
where:
Base-Base interactions energy: -363.925
where: short stacking energy: -150.788
Base-Backbone interact. energy: -0.866
local terms energy: -172.365221
where:
bonds (distance) C4'-P energy: -31.425
bonds (distance) P-C4' energy: -37.276
flat angles C4'-P-C4' energy: -38.654
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -45.571
Dist. restrs. and SS energy: 5.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -525.755947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.755947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.186592 (E_RNA)
where:
Base-Base interactions energy: -384.641
where: short stacking energy: -155.519
Base-Backbone interact. energy: -1.695
local terms energy: -153.851330
where:
bonds (distance) C4'-P energy: -25.173
bonds (distance) P-C4' energy: -31.978
flat angles C4'-P-C4' energy: -29.380
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -48.043
Dist. restrs. and SS energy: 14.431 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -412.649130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.649130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.522873 (E_RNA)
where:
Base-Base interactions energy: -261.189
where: short stacking energy: -119.308
Base-Backbone interact. energy: -1.975
local terms energy: -157.358704
where:
bonds (distance) C4'-P energy: -29.403
bonds (distance) P-C4' energy: -35.629
flat angles C4'-P-C4' energy: -34.913
flat angles P-C4'-P energy: -25.653
tors. eta vs tors. theta energy: -31.761
Dist. restrs. and SS energy: 7.874 (S_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: 264
Temperature: 1.050000
Total energy: -414.455676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.455676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.716332 (E_RNA)
where:
Base-Base interactions energy: -280.602
where: short stacking energy: -116.379
Base-Backbone interact. energy: -0.819
local terms energy: -147.925165
where:
bonds (distance) C4'-P energy: -31.572
bonds (distance) P-C4' energy: -36.623
flat angles C4'-P-C4' energy: -33.356
flat angles P-C4'-P energy: -13.682
tors. eta vs tors. theta energy: -32.691
Dist. restrs. and SS energy: 14.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -416.956691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.956691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.404661 (E_RNA)
where:
Base-Base interactions energy: -286.485
where: short stacking energy: -119.347
Base-Backbone interact. energy: 3.989
local terms energy: -150.909236
where:
bonds (distance) C4'-P energy: -35.493
bonds (distance) P-C4' energy: -29.002
flat angles C4'-P-C4' energy: -27.720
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -35.093
Dist. restrs. and SS energy: 16.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -321.246617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.246617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.458176 (E_RNA)
where:
Base-Base interactions energy: -195.967
where: short stacking energy: -93.848
Base-Backbone interact. energy: -0.576
local terms energy: -144.726915
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -33.242
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -28.506
Dist. restrs. and SS energy: 17.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.812 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -267.738953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.738953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.082446 (E_RNA)
where:
Base-Base interactions energy: -181.473
where: short stacking energy: -88.355
Base-Backbone interact. energy: -0.477
local terms energy: -105.343637
where:
bonds (distance) C4'-P energy: -15.424
bonds (distance) P-C4' energy: -32.684
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -10.461
Dist. restrs. and SS energy: 19.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -188.060994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.060994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.291711 (E_RNA)
where:
Base-Base interactions energy: -97.645
where: short stacking energy: -48.959
Base-Backbone interact. energy: 1.157
local terms energy: -99.659789
where:
bonds (distance) C4'-P energy: -24.491
bonds (distance) P-C4' energy: -24.051
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -16.549
tors. eta vs tors. theta energy: -0.689
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.857 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -164.264791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.264791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.690190 (E_RNA)
where:
Base-Base interactions energy: -90.666
where: short stacking energy: -48.204
Base-Backbone interact. energy: 2.649
local terms energy: -91.672301
where:
bonds (distance) C4'-P energy: -17.973
bonds (distance) P-C4' energy: -31.596
flat angles C4'-P-C4' energy: -21.108
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -0.465
Dist. restrs. and SS energy: 15.425 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 264
Temperature: 1.350000
Total energy: -137.929395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.929395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.222803 (E_RNA)
where:
Base-Base interactions energy: -52.257
where: short stacking energy: -31.713
Base-Backbone interact. energy: 0.687
local terms energy: -102.652900
where:
bonds (distance) C4'-P energy: -34.758
bonds (distance) P-C4' energy: -36.022
flat angles C4'-P-C4' energy: -19.258
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: 4.898
Dist. restrs. and SS energy: 16.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -518.889562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.889562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.692365 (E_RNA)
where:
Base-Base interactions energy: -350.806
where: short stacking energy: -150.307
Base-Backbone interact. energy: -1.450
local terms energy: -174.436260
where:
bonds (distance) C4'-P energy: -35.010
bonds (distance) P-C4' energy: -32.773
flat angles C4'-P-C4' energy: -36.660
flat angles P-C4'-P energy: -21.926
tors. eta vs tors. theta energy: -48.069
Dist. restrs. and SS energy: 7.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -497.429303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.429303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.666501 (E_RNA)
where:
Base-Base interactions energy: -345.679
where: short stacking energy: -144.449
Base-Backbone interact. energy: -1.085
local terms energy: -164.902026
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -35.114
flat angles C4'-P-C4' energy: -36.643
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -42.502
Dist. restrs. and SS energy: 14.237 (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: 1
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -416.244532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.244532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.091775 (E_RNA)
where:
Base-Base interactions energy: -281.061
where: short stacking energy: -127.596
Base-Backbone interact. energy: -0.601
local terms energy: -143.430118
where:
bonds (distance) C4'-P energy: -26.539
bonds (distance) P-C4' energy: -32.406
flat angles C4'-P-C4' energy: -26.580
flat angles P-C4'-P energy: -22.695
tors. eta vs tors. theta energy: -35.211
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: 4, replica: 10
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -432.042613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.042613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.947961 (E_RNA)
where:
Base-Base interactions energy: -287.089
where: short stacking energy: -126.459
Base-Backbone interact. energy: -0.691
local terms energy: -161.168016
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -34.602
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -41.668
Dist. restrs. and SS energy: 16.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -402.258566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.258566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.420043 (E_RNA)
where:
Base-Base interactions energy: -264.082
where: short stacking energy: -102.079
Base-Backbone interact. energy: -2.392
local terms energy: -150.946064
where:
bonds (distance) C4'-P energy: -28.526
bonds (distance) P-C4' energy: -29.535
flat angles C4'-P-C4' energy: -37.555
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -35.747
Dist. restrs. and SS energy: 15.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -277.323836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.323836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.549896 (E_RNA)
where:
Base-Base interactions energy: -172.300
where: short stacking energy: -88.202
Base-Backbone interact. energy: -0.598
local terms energy: -115.652328
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -28.511
flat angles P-C4'-P energy: -10.343
tors. eta vs tors. theta energy: -14.530
Dist. restrs. and SS energy: 11.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -289.140476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.140476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.421164 (E_RNA)
where:
Base-Base interactions energy: -185.288
where: short stacking energy: -75.956
Base-Backbone interact. energy: -1.929
local terms energy: -115.203589
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -32.645
flat angles C4'-P-C4' energy: -28.329
flat angles P-C4'-P energy: -20.362
tors. eta vs tors. theta energy: -9.313
Dist. restrs. and SS energy: 13.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -168.374465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.374465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.329861 (E_RNA)
where:
Base-Base interactions energy: -91.025
where: short stacking energy: -41.262
Base-Backbone interact. energy: -0.235
local terms energy: -91.069766
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -22.287
flat angles C4'-P-C4' energy: -23.734
flat angles P-C4'-P energy: -11.871
tors. eta vs tors. theta energy: -7.334
Dist. restrs. and SS energy: 13.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -150.054735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.054735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.283236 (E_RNA)
where:
Base-Base interactions energy: -55.840
where: short stacking energy: -41.329
Base-Backbone interact. energy: -2.406
local terms energy: -107.037057
where:
bonds (distance) C4'-P energy: -35.150
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -30.236
flat angles P-C4'-P energy: -17.101
tors. eta vs tors. theta energy: -0.886
Dist. restrs. and SS energy: 15.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 265
Temperature: 1.350000
Total energy: -141.469966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.469966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.162831 (E_RNA)
where:
Base-Base interactions energy: -55.382
where: short stacking energy: -46.189
Base-Backbone interact. energy: -0.075
local terms energy: -97.706194
where:
bonds (distance) C4'-P energy: -23.932
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -27.505
flat angles P-C4'-P energy: -10.850
tors. eta vs tors. theta energy: -4.067
Dist. restrs. and SS energy: 11.693 (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: 2
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -523.439648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.439648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.885008 (E_RNA)
where:
Base-Base interactions energy: -358.898
where: short stacking energy: -138.835
Base-Backbone interact. energy: -1.145
local terms energy: -172.846959
where:
bonds (distance) C4'-P energy: -32.584
bonds (distance) P-C4' energy: -37.737
flat angles C4'-P-C4' energy: -35.954
flat angles P-C4'-P energy: -22.355
tors. eta vs tors. theta energy: -44.217
Dist. restrs. and SS energy: 8.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -483.420420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.420420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.369148 (E_RNA)
where:
Base-Base interactions energy: -318.701
where: short stacking energy: -122.924
Base-Backbone interact. energy: -4.296
local terms energy: -171.372511
where:
bonds (distance) C4'-P energy: -34.060
bonds (distance) P-C4' energy: -37.924
flat angles C4'-P-C4' energy: -34.588
flat angles P-C4'-P energy: -26.184
tors. eta vs tors. theta energy: -38.617
Dist. restrs. and SS energy: 10.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -449.610766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.610766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.688126 (E_RNA)
where:
Base-Base interactions energy: -319.430
where: short stacking energy: -138.907
Base-Backbone interact. energy: -0.340
local terms energy: -145.917880
where:
bonds (distance) C4'-P energy: -31.688
bonds (distance) P-C4' energy: -28.898
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -17.467
tors. eta vs tors. theta energy: -33.780
Dist. restrs. and SS energy: 16.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -384.745726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.745726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.201411 (E_RNA)
where:
Base-Base interactions energy: -238.080
where: short stacking energy: -108.515
Base-Backbone interact. energy: -0.769
local terms energy: -157.352130
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -36.101
flat angles C4'-P-C4' energy: -37.032
flat angles P-C4'-P energy: -26.882
tors. eta vs tors. theta energy: -27.823
Dist. restrs. and SS energy: 11.456 (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: 7
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -382.923500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.923500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.959677 (E_RNA)
where:
Base-Base interactions energy: -257.036
where: short stacking energy: -106.927
Base-Backbone interact. energy: 2.971
local terms energy: -145.895363
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -34.410
flat angles C4'-P-C4' energy: -30.002
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -32.522
Dist. restrs. and SS energy: 17.036 (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: 5
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -260.966536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.966536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.498802 (E_RNA)
where:
Base-Base interactions energy: -151.808
where: short stacking energy: -74.815
Base-Backbone interact. energy: -1.042
local terms energy: -117.649599
where:
bonds (distance) C4'-P energy: -27.696
bonds (distance) P-C4' energy: -32.711
flat angles C4'-P-C4' energy: -29.532
flat angles P-C4'-P energy: -19.667
tors. eta vs tors. theta energy: -8.044
Dist. restrs. and SS energy: 9.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -263.988007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.988007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.725132 (E_RNA)
where:
Base-Base interactions energy: -149.827
where: short stacking energy: -83.860
Base-Backbone interact. energy: -1.456
local terms energy: -127.441805
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -34.852
flat angles C4'-P-C4' energy: -24.856
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -20.658
Dist. restrs. and SS energy: 14.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -168.612810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.612810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.252619 (E_RNA)
where:
Base-Base interactions energy: -80.597
where: short stacking energy: -46.294
Base-Backbone interact. energy: -0.190
local terms energy: -104.465519
where:
bonds (distance) C4'-P energy: -28.419
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -30.733
flat angles P-C4'-P energy: -19.218
tors. eta vs tors. theta energy: 1.320
Dist. restrs. and SS energy: 16.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 266
Temperature: 1.300000
Total energy: -155.106343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.106343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.846977 (E_RNA)
where:
Base-Base interactions energy: -81.562
where: short stacking energy: -46.356
Base-Backbone interact. energy: -2.061
local terms energy: -84.224799
where:
bonds (distance) C4'-P energy: -32.535
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -17.142
flat angles P-C4'-P energy: -10.795
tors. eta vs tors. theta energy: 3.113
Dist. restrs. and SS energy: 12.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -136.858367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.858367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.442701 (E_RNA)
where:
Base-Base interactions energy: -72.258
where: short stacking energy: -38.034
Base-Backbone interact. energy: -0.769
local terms energy: -77.415918
where:
bonds (distance) C4'-P energy: -28.321
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -12.496
flat angles P-C4'-P energy: -15.282
tors. eta vs tors. theta energy: 3.861
Dist. restrs. and SS energy: 13.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -528.273767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.273767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.611774 (E_RNA)
where:
Base-Base interactions energy: -363.897
where: short stacking energy: -153.159
Base-Backbone interact. energy: -0.553
local terms energy: -171.161673
where:
bonds (distance) C4'-P energy: -28.017
bonds (distance) P-C4' energy: -32.555
flat angles C4'-P-C4' energy: -35.173
flat angles P-C4'-P energy: -29.294
tors. eta vs tors. theta energy: -46.124
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: 2, replica: 3
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -516.742552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.742552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.221906 (E_RNA)
where:
Base-Base interactions energy: -367.754
where: short stacking energy: -129.940
Base-Backbone interact. energy: -3.065
local terms energy: -156.401949
where:
bonds (distance) C4'-P energy: -30.731
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -33.856
flat angles P-C4'-P energy: -20.601
tors. eta vs tors. theta energy: -38.760
Dist. restrs. and SS energy: 10.479 (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: 10
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -449.820423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.820423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.173345 (E_RNA)
where:
Base-Base interactions energy: -302.946
where: short stacking energy: -136.638
Base-Backbone interact. energy: 0.597
local terms energy: -162.824723
where:
bonds (distance) C4'-P energy: -30.906
bonds (distance) P-C4' energy: -30.749
flat angles C4'-P-C4' energy: -35.748
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -45.545
Dist. restrs. and SS energy: 15.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -384.794168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.794168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.870457 (E_RNA)
where:
Base-Base interactions energy: -253.401
where: short stacking energy: -100.068
Base-Backbone interact. energy: 0.090
local terms energy: -139.558694
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: -31.514
Dist. restrs. and SS energy: 8.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -403.075270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.075270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.386951 (E_RNA)
where:
Base-Base interactions energy: -268.786
where: short stacking energy: -124.835
Base-Backbone interact. energy: 1.119
local terms energy: -147.719659
where:
bonds (distance) C4'-P energy: -19.919
bonds (distance) P-C4' energy: -36.456
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -22.912
tors. eta vs tors. theta energy: -36.238
Dist. restrs. and SS energy: 12.312 (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: 5
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -283.339023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.339023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.403512 (E_RNA)
where:
Base-Base interactions energy: -182.071
where: short stacking energy: -71.221
Base-Backbone interact. energy: -0.352
local terms energy: -122.980779
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -31.519
flat angles C4'-P-C4' energy: -30.456
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -11.270
Dist. restrs. and SS energy: 22.064 (S_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: 267
Temperature: 1.200000
Total energy: -264.713218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.713218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.331244 (E_RNA)
where:
Base-Base interactions energy: -162.548
where: short stacking energy: -73.219
Base-Backbone interact. energy: -1.621
local terms energy: -118.161617
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -30.117
flat angles C4'-P-C4' energy: -25.458
flat angles P-C4'-P energy: -17.161
tors. eta vs tors. theta energy: -18.534
Dist. restrs. and SS energy: 17.618 (S_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: 267
Temperature: 1.250000
Total energy: -192.151023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.151023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.781145 (E_RNA)
where:
Base-Base interactions energy: -117.637
where: short stacking energy: -70.394
Base-Backbone interact. energy: -1.425
local terms energy: -91.719280
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -30.348
flat angles C4'-P-C4' energy: -22.426
flat angles P-C4'-P energy: -13.611
tors. eta vs tors. theta energy: -4.734
Dist. restrs. and SS energy: 18.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -155.694298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.694298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.521700 (E_RNA)
where:
Base-Base interactions energy: -75.679
where: short stacking energy: -38.899
Base-Backbone interact. energy: 4.676
local terms energy: -93.518313
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -28.583
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: 7.631
Dist. restrs. and SS energy: 8.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 267
Temperature: 1.350000
Total energy: -138.189021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.189021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.744609 (E_RNA)
where:
Base-Base interactions energy: -55.162
where: short stacking energy: -37.102
Base-Backbone interact. energy: -0.627
local terms energy: -92.955834
where:
bonds (distance) C4'-P energy: -24.296
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -21.316
flat angles P-C4'-P energy: -12.268
tors. eta vs tors. theta energy: -2.196
Dist. restrs. and SS energy: 10.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -518.325990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.325990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.075748 (E_RNA)
where:
Base-Base interactions energy: -360.102
where: short stacking energy: -127.181
Base-Backbone interact. energy: -1.776
local terms energy: -168.198024
where:
bonds (distance) C4'-P energy: -32.038
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -36.545
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 11.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -511.477048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.477048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.274466 (E_RNA)
where:
Base-Base interactions energy: -351.825
where: short stacking energy: -146.872
Base-Backbone interact. energy: 1.174
local terms energy: -167.623961
where:
bonds (distance) C4'-P energy: -35.110
bonds (distance) P-C4' energy: -33.271
flat angles C4'-P-C4' energy: -33.937
flat angles P-C4'-P energy: -24.332
tors. eta vs tors. theta energy: -40.975
Dist. restrs. and SS energy: 6.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -456.891947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.891947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.435197 (E_RNA)
where:
Base-Base interactions energy: -299.947
where: short stacking energy: -133.410
Base-Backbone interact. energy: -0.113
local terms energy: -170.375124
where:
bonds (distance) C4'-P energy: -34.393
bonds (distance) P-C4' energy: -36.761
flat angles C4'-P-C4' energy: -33.418
flat angles P-C4'-P energy: -24.562
tors. eta vs tors. theta energy: -41.241
Dist. restrs. and SS energy: 13.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -377.851119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.851119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.457423 (E_RNA)
where:
Base-Base interactions energy: -241.150
where: short stacking energy: -117.308
Base-Backbone interact. energy: 0.759
local terms energy: -145.066956
where:
bonds (distance) C4'-P energy: -31.586
bonds (distance) P-C4' energy: -37.343
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -23.872
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: 5, replica: 7
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -401.201866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.201866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.887002 (E_RNA)
where:
Base-Base interactions energy: -260.760
where: short stacking energy: -117.134
Base-Backbone interact. energy: -0.411
local terms energy: -150.716435
where:
bonds (distance) C4'-P energy: -28.758
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -35.921
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -34.926
Dist. restrs. and SS energy: 10.685 (S_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: 268
Temperature: 1.150000
Total energy: -303.686896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.686896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.161158 (E_RNA)
where:
Base-Base interactions energy: -198.766
where: short stacking energy: -88.422
Base-Backbone interact. energy: -0.208
local terms energy: -121.186556
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -27.742
flat angles C4'-P-C4' energy: -28.977
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -17.336
Dist. restrs. and SS energy: 16.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -214.632518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.632518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.961956 (E_RNA)
where:
Base-Base interactions energy: -121.337
where: short stacking energy: -67.583
Base-Backbone interact. energy: 2.301
local terms energy: -110.925753
where:
bonds (distance) C4'-P energy: -33.127
bonds (distance) P-C4' energy: -21.586
flat angles C4'-P-C4' energy: -28.391
flat angles P-C4'-P energy: -20.559
tors. eta vs tors. theta energy: -7.263
Dist. restrs. and SS energy: 15.329 (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: 8
=====================================
Write number: 268
Temperature: 1.250000
Total energy: -217.439839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.439839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.323130 (E_RNA)
where:
Base-Base interactions energy: -125.705
where: short stacking energy: -66.766
Base-Backbone interact. energy: 0.024
local terms energy: -105.641992
where:
bonds (distance) C4'-P energy: -26.760
bonds (distance) P-C4' energy: -30.531
flat angles C4'-P-C4' energy: -25.647
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: -4.230
Dist. restrs. and SS energy: 13.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 268
Temperature: 1.300000
Total energy: -142.334103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.334103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.314682 (E_RNA)
where:
Base-Base interactions energy: -59.242
where: short stacking energy: -41.526
Base-Backbone interact. energy: -0.674
local terms energy: -99.398476
where:
bonds (distance) C4'-P energy: -25.573
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -26.441
flat angles P-C4'-P energy: -13.660
tors. eta vs tors. theta energy: -2.808
Dist. restrs. and SS energy: 16.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -149.672124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.672124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.148762 (E_RNA)
where:
Base-Base interactions energy: -81.970
where: short stacking energy: -56.140
Base-Backbone interact. energy: -0.640
local terms energy: -80.529592
where:
bonds (distance) C4'-P energy: -35.596
bonds (distance) P-C4' energy: -27.396
flat angles C4'-P-C4' energy: -20.517
flat angles P-C4'-P energy: -2.058
tors. eta vs tors. theta energy: 5.037
Dist. restrs. and SS energy: 10.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.991 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -514.148798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.148798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.349716 (E_RNA)
where:
Base-Base interactions energy: -364.345
where: short stacking energy: -132.118
Base-Backbone interact. energy: -2.173
local terms energy: -158.831914
where:
bonds (distance) C4'-P energy: -33.900
bonds (distance) P-C4' energy: -37.801
flat angles C4'-P-C4' energy: -31.629
flat angles P-C4'-P energy: -17.583
tors. eta vs tors. theta energy: -37.919
Dist. restrs. and SS energy: 11.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -508.193593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.193593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.468814 (E_RNA)
where:
Base-Base interactions energy: -361.648
where: short stacking energy: -144.911
Base-Backbone interact. energy: -0.228
local terms energy: -153.592683
where:
bonds (distance) C4'-P energy: -25.598
bonds (distance) P-C4' energy: -36.976
flat angles C4'-P-C4' energy: -32.759
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: -45.083
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: 3, replica: 10
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -458.208736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.208736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.882480 (E_RNA)
where:
Base-Base interactions energy: -304.929
where: short stacking energy: -126.409
Base-Backbone interact. energy: -0.836
local terms energy: -168.117611
where:
bonds (distance) C4'-P energy: -33.389
bonds (distance) P-C4' energy: -36.989
flat angles C4'-P-C4' energy: -33.153
flat angles P-C4'-P energy: -28.131
tors. eta vs tors. theta energy: -36.455
Dist. restrs. and SS energy: 15.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -413.248387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.248387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.359208 (E_RNA)
where:
Base-Base interactions energy: -261.495
where: short stacking energy: -125.503
Base-Backbone interact. energy: -0.235
local terms energy: -161.628949
where:
bonds (distance) C4'-P energy: -33.702
bonds (distance) P-C4' energy: -38.828
flat angles C4'-P-C4' energy: -34.088
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -31.729
Dist. restrs. and SS energy: 10.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -406.522363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.522363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.821577 (E_RNA)
where:
Base-Base interactions energy: -270.555
where: short stacking energy: -118.617
Base-Backbone interact. energy: -0.234
local terms energy: -146.032945
where:
bonds (distance) C4'-P energy: -30.166
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -34.764
flat angles P-C4'-P energy: -15.521
tors. eta vs tors. theta energy: -37.073
Dist. restrs. and SS energy: 10.299 (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: 5
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -313.835326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.835326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.695547 (E_RNA)
where:
Base-Base interactions energy: -194.128
where: short stacking energy: -64.870
Base-Backbone interact. energy: -0.947
local terms energy: -135.620881
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -34.799
flat angles C4'-P-C4' energy: -34.711
flat angles P-C4'-P energy: -20.790
tors. eta vs tors. theta energy: -15.433
Dist. restrs. and SS energy: 16.860 (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: 6
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -224.301082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.301082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.578823 (E_RNA)
where:
Base-Base interactions energy: -128.940
where: short stacking energy: -74.576
Base-Backbone interact. energy: 1.285
local terms energy: -110.122102
where:
bonds (distance) C4'-P energy: -29.713
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -24.231
flat angles P-C4'-P energy: -15.954
tors. eta vs tors. theta energy: -10.670
Dist. restrs. and SS energy: 13.278 (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: 269
Temperature: 1.250000
Total energy: -241.785420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.785420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.725305 (E_RNA)
where:
Base-Base interactions energy: -154.132
where: short stacking energy: -75.150
Base-Backbone interact. energy: -0.623
local terms energy: -106.970462
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -21.273
flat angles C4'-P-C4' energy: -29.372
flat angles P-C4'-P energy: -9.489
tors. eta vs tors. theta energy: -13.922
Dist. restrs. and SS energy: 19.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 269
Temperature: 1.300000
Total energy: -140.223246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.223246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.695725 (E_RNA)
where:
Base-Base interactions energy: -60.237
where: short stacking energy: -33.384
Base-Backbone interact. energy: 1.116
local terms energy: -99.574520
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -30.035
flat angles C4'-P-C4' energy: -26.894
flat angles P-C4'-P energy: -16.482
tors. eta vs tors. theta energy: -0.184
Dist. restrs. and SS energy: 18.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -150.987260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.987260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.311841 (E_RNA)
where:
Base-Base interactions energy: -73.842
where: short stacking energy: -53.282
Base-Backbone interact. energy: -1.422
local terms energy: -87.047566
where:
bonds (distance) C4'-P energy: -17.096
bonds (distance) P-C4' energy: -34.482
flat angles C4'-P-C4' energy: -28.559
flat angles P-C4'-P energy: -9.277
tors. eta vs tors. theta energy: 2.367
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: 3
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -529.992690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.992690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.107971 (E_RNA)
where:
Base-Base interactions energy: -373.349
where: short stacking energy: -150.254
Base-Backbone interact. energy: 0.039
local terms energy: -167.798188
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -38.250
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -42.119
Dist. restrs. and SS energy: 11.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -493.005924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.005924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.249321 (E_RNA)
where:
Base-Base interactions energy: -333.695
where: short stacking energy: -129.213
Base-Backbone interact. energy: -0.287
local terms energy: -164.267142
where:
bonds (distance) C4'-P energy: -30.093
bonds (distance) P-C4' energy: -32.147
flat angles C4'-P-C4' energy: -36.198
flat angles P-C4'-P energy: -29.339
tors. eta vs tors. theta energy: -36.491
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: 3, replica: 10
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -447.702955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.702955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.155757 (E_RNA)
where:
Base-Base interactions energy: -318.181
where: short stacking energy: -142.579
Base-Backbone interact. energy: 1.317
local terms energy: -151.291308
where:
bonds (distance) C4'-P energy: -24.564
bonds (distance) P-C4' energy: -35.064
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -16.109
tors. eta vs tors. theta energy: -41.035
Dist. restrs. and SS energy: 20.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 270
Temperature: 1.050000
Total energy: -383.092134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.092134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.265979 (E_RNA)
where:
Base-Base interactions energy: -257.145
where: short stacking energy: -114.185
Base-Backbone interact. energy: -0.664
local terms energy: -133.456460
where:
bonds (distance) C4'-P energy: -26.565
bonds (distance) P-C4' energy: -28.442
flat angles C4'-P-C4' energy: -26.342
flat angles P-C4'-P energy: -20.134
tors. eta vs tors. theta energy: -31.974
Dist. restrs. and SS energy: 8.174 (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: 7
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -380.651008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.651008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.216466 (E_RNA)
where:
Base-Base interactions energy: -252.527
where: short stacking energy: -106.757
Base-Backbone interact. energy: 0.108
local terms energy: -143.057225
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -30.045
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -34.935
Dist. restrs. and SS energy: 14.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -333.399450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.399450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.490249 (E_RNA)
where:
Base-Base interactions energy: -217.797
where: short stacking energy: -84.320
Base-Backbone interact. energy: -2.062
local terms energy: -125.631029
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -37.733
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -10.837
tors. eta vs tors. theta energy: -18.414
Dist. restrs. and SS energy: 12.091 (S_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: 270
Temperature: 1.200000
Total energy: -205.618669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.618669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.548231 (E_RNA)
where:
Base-Base interactions energy: -108.741
where: short stacking energy: -62.290
Base-Backbone interact. energy: 0.161
local terms energy: -106.968205
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -24.055
flat angles P-C4'-P energy: -22.970
tors. eta vs tors. theta energy: -3.735
Dist. restrs. and SS energy: 9.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -222.917867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.917867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.375342 (E_RNA)
where:
Base-Base interactions energy: -119.419
where: short stacking energy: -64.200
Base-Backbone interact. energy: -0.117
local terms energy: -114.838678
where:
bonds (distance) C4'-P energy: -31.608
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -20.559
flat angles P-C4'-P energy: -19.677
tors. eta vs tors. theta energy: -11.742
Dist. restrs. and SS energy: 11.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -153.814907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.814907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.428446 (E_RNA)
where:
Base-Base interactions energy: -66.083
where: short stacking energy: -48.127
Base-Backbone interact. energy: -0.537
local terms energy: -103.807898
where:
bonds (distance) C4'-P energy: -30.924
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -31.053
flat angles P-C4'-P energy: -14.187
tors. eta vs tors. theta energy: 0.329
Dist. restrs. and SS energy: 16.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 270
Temperature: 1.350000
Total energy: -150.371753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.371753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.112692 (E_RNA)
where:
Base-Base interactions energy: -71.976
where: short stacking energy: -57.553
Base-Backbone interact. energy: -0.144
local terms energy: -90.992530
where:
bonds (distance) C4'-P energy: -22.417
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -27.943
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -0.070
Dist. restrs. and SS energy: 12.741 (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: 3
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -527.072125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.072125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.649404 (E_RNA)
where:
Base-Base interactions energy: -380.763
where: short stacking energy: -134.383
Base-Backbone interact. energy: -0.588
local terms energy: -158.298198
where:
bonds (distance) C4'-P energy: -26.348
bonds (distance) P-C4' energy: -34.590
flat angles C4'-P-C4' energy: -32.615
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -44.257
Dist. restrs. and SS energy: 12.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -486.187027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.187027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.293698 (E_RNA)
where:
Base-Base interactions energy: -336.803
where: short stacking energy: -138.085
Base-Backbone interact. energy: -0.489
local terms energy: -157.002489
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -30.961
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -39.113
Dist. restrs. and SS energy: 8.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 271
Temperature: 1.000000
Total energy: -440.357100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.357100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.689289 (E_RNA)
where:
Base-Base interactions energy: -305.859
where: short stacking energy: -124.479
Base-Backbone interact. energy: -0.659
local terms energy: -152.170959
where:
bonds (distance) C4'-P energy: -23.678
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -36.740
flat angles P-C4'-P energy: -19.114
tors. eta vs tors. theta energy: -40.948
Dist. restrs. and SS energy: 18.332 (S_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: 271
Temperature: 1.050000
Total energy: -387.882505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.882505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.041711 (E_RNA)
where:
Base-Base interactions energy: -240.646
where: short stacking energy: -108.076
Base-Backbone interact. energy: 0.279
local terms energy: -155.674558
where:
bonds (distance) C4'-P energy: -35.363
bonds (distance) P-C4' energy: -35.484
flat angles C4'-P-C4' energy: -35.601
flat angles P-C4'-P energy: -24.425
tors. eta vs tors. theta energy: -24.801
Dist. restrs. and SS energy: 8.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -341.857783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.857783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.229937 (E_RNA)
where:
Base-Base interactions energy: -202.830
where: short stacking energy: -112.496
Base-Backbone interact. energy: -0.428
local terms energy: -145.971450
where:
bonds (distance) C4'-P energy: -26.373
bonds (distance) P-C4' energy: -38.450
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -35.543
Dist. restrs. and SS energy: 7.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 271
Temperature: 1.150000
Total energy: -363.287568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.287568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.149914 (E_RNA)
where:
Base-Base interactions energy: -245.225
where: short stacking energy: -99.933
Base-Backbone interact. energy: -2.772
local terms energy: -131.152406
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -24.061
flat angles P-C4'-P energy: -23.709
tors. eta vs tors. theta energy: -23.624
Dist. restrs. and SS energy: 15.862 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -245.887574 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.887574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.722364 (E_RNA)
where:
Base-Base interactions energy: -137.921
where: short stacking energy: -69.337
Base-Backbone interact. energy: -1.698
local terms energy: -120.102801
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -28.525
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -14.775
Dist. restrs. and SS energy: 13.835 (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: 6
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -216.858784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.858784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.761274 (E_RNA)
where:
Base-Base interactions energy: -115.865
where: short stacking energy: -60.384
Base-Backbone interact. energy: -1.995
local terms energy: -110.901233
where:
bonds (distance) C4'-P energy: -27.731
bonds (distance) P-C4' energy: -35.736
flat angles C4'-P-C4' energy: -23.759
flat angles P-C4'-P energy: -15.230
tors. eta vs tors. theta energy: -8.446
Dist. restrs. and SS energy: 11.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -146.863900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.863900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.935454 (E_RNA)
where:
Base-Base interactions energy: -61.564
where: short stacking energy: -22.184
Base-Backbone interact. energy: 6.624
local terms energy: -108.994699
where:
bonds (distance) C4'-P energy: -33.974
bonds (distance) P-C4' energy: -41.198
flat angles C4'-P-C4' energy: -27.856
flat angles P-C4'-P energy: -14.443
tors. eta vs tors. theta energy: 8.476
Dist. restrs. and SS energy: 17.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 9
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -141.453240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.453240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.925522 (E_RNA)
where:
Base-Base interactions energy: -59.468
where: short stacking energy: -39.098
Base-Backbone interact. energy: -1.527
local terms energy: -95.796463
where:
bonds (distance) C4'-P energy: -24.647
bonds (distance) P-C4' energy: -33.514
flat angles C4'-P-C4' energy: -24.040
flat angles P-C4'-P energy: -13.159
tors. eta vs tors. theta energy: -0.435
Dist. restrs. and SS energy: 13.472 (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: 3
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -534.649003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.649003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.183303 (E_RNA)
where:
Base-Base interactions energy: -376.657
where: short stacking energy: -125.927
Base-Backbone interact. energy: -1.544
local terms energy: -168.982754
where:
bonds (distance) C4'-P energy: -34.625
bonds (distance) P-C4' energy: -38.455
flat angles C4'-P-C4' energy: -35.513
flat angles P-C4'-P energy: -18.375
tors. eta vs tors. theta energy: -42.014
Dist. restrs. and SS energy: 12.534 (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: 2
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -498.625377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.625377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.569638 (E_RNA)
where:
Base-Base interactions energy: -336.421
where: short stacking energy: -143.834
Base-Backbone interact. energy: 0.576
local terms energy: -169.724786
where:
bonds (distance) C4'-P energy: -36.466
bonds (distance) P-C4' energy: -28.587
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -25.417
tors. eta vs tors. theta energy: -44.124
Dist. restrs. and SS energy: 6.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -431.557896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.557896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.395547 (E_RNA)
where:
Base-Base interactions energy: -302.606
where: short stacking energy: -124.579
Base-Backbone interact. energy: -0.399
local terms energy: -144.390327
where:
bonds (distance) C4'-P energy: -25.685
bonds (distance) P-C4' energy: -32.560
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -20.530
tors. eta vs tors. theta energy: -31.098
Dist. restrs. and SS energy: 15.838 (S_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: 272
Temperature: 1.050000
Total energy: -413.761959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.761959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.979496 (E_RNA)
where:
Base-Base interactions energy: -266.760
where: short stacking energy: -117.370
Base-Backbone interact. energy: -0.550
local terms energy: -151.669194
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -29.464
flat angles C4'-P-C4' energy: -37.064
flat angles P-C4'-P energy: -23.934
tors. eta vs tors. theta energy: -32.097
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: 5, replica: 7
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -340.025978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.025978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.203551 (E_RNA)
where:
Base-Base interactions energy: -219.950
where: short stacking energy: -93.340
Base-Backbone interact. energy: 0.476
local terms energy: -129.729678
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -28.146
flat angles C4'-P-C4' energy: -36.762
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -18.385
Dist. restrs. and SS energy: 9.178 (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: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -331.133904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.133904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.403121 (E_RNA)
where:
Base-Base interactions energy: -214.322
where: short stacking energy: -102.987
Base-Backbone interact. energy: -0.725
local terms energy: -137.356135
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -30.270
flat angles C4'-P-C4' energy: -34.482
flat angles P-C4'-P energy: -20.297
tors. eta vs tors. theta energy: -25.049
Dist. restrs. and SS energy: 21.269 (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: 8
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -223.770904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.770904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.063290 (E_RNA)
where:
Base-Base interactions energy: -121.520
where: short stacking energy: -66.505
Base-Backbone interact. energy: 2.147
local terms energy: -115.703491
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -31.354
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -18.789
tors. eta vs tors. theta energy: -6.469
Dist. restrs. and SS energy: 11.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -215.051477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.051477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.969372 (E_RNA)
where:
Base-Base interactions energy: -123.752
where: short stacking energy: -63.019
Base-Backbone interact. energy: -3.192
local terms energy: -104.025155
where:
bonds (distance) C4'-P energy: -35.283
bonds (distance) P-C4' energy: -37.275
flat angles C4'-P-C4' energy: -17.197
flat angles P-C4'-P energy: -12.881
tors. eta vs tors. theta energy: -1.389
Dist. restrs. and SS energy: 15.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -146.309055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.309055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.075406 (E_RNA)
where:
Base-Base interactions energy: -69.559
where: short stacking energy: -46.046
Base-Backbone interact. energy: -2.436
local terms energy: -92.474606
where:
bonds (distance) C4'-P energy: -30.435
bonds (distance) P-C4' energy: -25.338
flat angles C4'-P-C4' energy: -30.187
flat angles P-C4'-P energy: -10.961
tors. eta vs tors. theta energy: 4.446
Dist. restrs. and SS energy: 16.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.394 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 272
Temperature: 1.350000
Total energy: -141.834063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.834063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.897408 (E_RNA)
where:
Base-Base interactions energy: -68.876
where: short stacking energy: -40.636
Base-Backbone interact. energy: -0.569
local terms energy: -89.453221
where:
bonds (distance) C4'-P energy: -21.457
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -25.736
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: 5.943
Dist. restrs. and SS energy: 17.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -539.298887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.298887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.444857 (E_RNA)
where:
Base-Base interactions energy: -384.950
where: short stacking energy: -149.406
Base-Backbone interact. energy: -1.611
local terms energy: -165.884575
where:
bonds (distance) C4'-P energy: -31.685
bonds (distance) P-C4' energy: -33.958
flat angles C4'-P-C4' energy: -31.821
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -45.294
Dist. restrs. and SS energy: 13.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -486.011356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.011356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.842333 (E_RNA)
where:
Base-Base interactions energy: -330.379
where: short stacking energy: -147.707
Base-Backbone interact. energy: 0.618
local terms energy: -163.081104
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -36.851
flat angles C4'-P-C4' energy: -35.235
flat angles P-C4'-P energy: -27.550
tors. eta vs tors. theta energy: -37.034
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: 3, replica: 10
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -434.465502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.465502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.657562 (E_RNA)
where:
Base-Base interactions energy: -290.156
where: short stacking energy: -121.269
Base-Backbone interact. energy: -1.002
local terms energy: -153.499793
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -35.483
flat angles C4'-P-C4' energy: -28.044
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -39.501
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: 4, replica: 1
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -383.144486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.144486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.440674 (E_RNA)
where:
Base-Base interactions energy: -250.373
where: short stacking energy: -122.349
Base-Backbone interact. energy: -0.749
local terms energy: -141.318672
where:
bonds (distance) C4'-P energy: -28.220
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -22.936
tors. eta vs tors. theta energy: -29.135
Dist. restrs. and SS energy: 9.296 (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: 7
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -323.283896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.283896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.180228 (E_RNA)
where:
Base-Base interactions energy: -199.551
where: short stacking energy: -86.539
Base-Backbone interact. energy: -0.713
local terms energy: -137.916327
where:
bonds (distance) C4'-P energy: -34.420
bonds (distance) P-C4' energy: -28.111
flat angles C4'-P-C4' energy: -30.040
flat angles P-C4'-P energy: -19.138
tors. eta vs tors. theta energy: -26.208
Dist. restrs. and SS energy: 14.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 273
Temperature: 1.150000
Total energy: -325.378651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.378651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.173033 (E_RNA)
where:
Base-Base interactions energy: -215.564
where: short stacking energy: -90.931
Base-Backbone interact. energy: -0.998
local terms energy: -121.610531
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -31.495
flat angles C4'-P-C4' energy: -25.912
flat angles P-C4'-P energy: -17.677
tors. eta vs tors. theta energy: -18.601
Dist. restrs. and SS energy: 12.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -174.981357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.981357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.712822 (E_RNA)
where:
Base-Base interactions energy: -88.530
where: short stacking energy: -51.809
Base-Backbone interact. energy: -1.906
local terms energy: -99.276889
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -32.596
flat angles C4'-P-C4' energy: -26.461
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: 4.072
Dist. restrs. and SS energy: 14.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -186.511771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.511771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.293090 (E_RNA)
where:
Base-Base interactions energy: -101.325
where: short stacking energy: -44.806
Base-Backbone interact. energy: 1.617
local terms energy: -106.584993
where:
bonds (distance) C4'-P energy: -30.417
bonds (distance) P-C4' energy: -27.531
flat angles C4'-P-C4' energy: -31.185
flat angles P-C4'-P energy: -13.974
tors. eta vs tors. theta energy: -3.477
Dist. restrs. and SS energy: 19.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -172.604771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.604771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.897310 (E_RNA)
where:
Base-Base interactions energy: -73.927
where: short stacking energy: -45.173
Base-Backbone interact. energy: -1.239
local terms energy: -107.731404
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -33.066
flat angles C4'-P-C4' energy: -26.820
flat angles P-C4'-P energy: -18.045
tors. eta vs tors. theta energy: -2.553
Dist. restrs. and SS energy: 10.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -151.716126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.716126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.129629 (E_RNA)
where:
Base-Base interactions energy: -76.605
where: short stacking energy: -33.145
Base-Backbone interact. energy: -0.440
local terms energy: -95.085094
where:
bonds (distance) C4'-P energy: -25.943
bonds (distance) P-C4' energy: -35.887
flat angles C4'-P-C4' energy: -26.248
flat angles P-C4'-P energy: -12.904
tors. eta vs tors. theta energy: 5.898
Dist. restrs. and SS energy: 20.414 (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: 3
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -531.629108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.629108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.344079 (E_RNA)
where:
Base-Base interactions energy: -377.954
where: short stacking energy: -138.494
Base-Backbone interact. energy: -1.965
local terms energy: -165.424497
where:
bonds (distance) C4'-P energy: -36.103
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -27.150
tors. eta vs tors. theta energy: -43.948
Dist. restrs. and SS energy: 13.715 (S_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: 274
Temperature: 0.950000
Total energy: -489.265177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.265177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.128930 (E_RNA)
where:
Base-Base interactions energy: -330.334
where: short stacking energy: -139.018
Base-Backbone interact. energy: -1.234
local terms energy: -163.560760
where:
bonds (distance) C4'-P energy: -29.072
bonds (distance) P-C4' energy: -35.570
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -42.171
Dist. restrs. and SS energy: 5.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -450.240978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.240978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.142123 (E_RNA)
where:
Base-Base interactions energy: -303.725
where: short stacking energy: -133.514
Base-Backbone interact. energy: -0.246
local terms energy: -166.171737
where:
bonds (distance) C4'-P energy: -31.130
bonds (distance) P-C4' energy: -35.719
flat angles C4'-P-C4' energy: -30.168
flat angles P-C4'-P energy: -26.721
tors. eta vs tors. theta energy: -42.433
Dist. restrs. and SS energy: 19.901 (S_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: 274
Temperature: 1.050000
Total energy: -370.658363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.658363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.052107 (E_RNA)
where:
Base-Base interactions energy: -246.876
where: short stacking energy: -115.432
Base-Backbone interact. energy: -0.497
local terms energy: -132.679160
where:
bonds (distance) C4'-P energy: -31.429
bonds (distance) P-C4' energy: -31.041
flat angles C4'-P-C4' energy: -27.556
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -25.874
Dist. restrs. and SS energy: 9.394 (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: 5
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -335.339610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.339610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.215942 (E_RNA)
where:
Base-Base interactions energy: -206.901
where: short stacking energy: -103.600
Base-Backbone interact. energy: -1.432
local terms energy: -140.883304
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -38.816
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -17.949
tors. eta vs tors. theta energy: -21.971
Dist. restrs. and SS energy: 13.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -341.835983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.835983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.706823 (E_RNA)
where:
Base-Base interactions energy: -227.111
where: short stacking energy: -107.586
Base-Backbone interact. energy: 3.554
local terms energy: -131.149911
where:
bonds (distance) C4'-P energy: -27.522
bonds (distance) P-C4' energy: -32.935
flat angles C4'-P-C4' energy: -29.622
flat angles P-C4'-P energy: -13.144
tors. eta vs tors. theta energy: -27.926
Dist. restrs. and SS energy: 12.871 (S_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: 1.200000
Total energy: -181.258024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.258024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.706552 (E_RNA)
where:
Base-Base interactions energy: -85.018
where: short stacking energy: -52.564
Base-Backbone interact. energy: -0.154
local terms energy: -106.534680
where:
bonds (distance) C4'-P energy: -34.916
bonds (distance) P-C4' energy: -30.826
flat angles C4'-P-C4' energy: -23.390
flat angles P-C4'-P energy: -9.701
tors. eta vs tors. theta energy: -7.702
Dist. restrs. and SS energy: 10.449 (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: 274
Temperature: 1.250000
Total energy: -216.704674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.704674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.245968 (E_RNA)
where:
Base-Base interactions energy: -122.506
where: short stacking energy: -52.150
Base-Backbone interact. energy: -0.299
local terms energy: -105.441045
where:
bonds (distance) C4'-P energy: -23.787
bonds (distance) P-C4' energy: -29.999
flat angles C4'-P-C4' energy: -34.821
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -0.280
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: 9, replica: 9
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -155.653644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.653644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.646078 (E_RNA)
where:
Base-Base interactions energy: -73.448
where: short stacking energy: -42.569
Base-Backbone interact. energy: 0.435
local terms energy: -98.633238
where:
bonds (distance) C4'-P energy: -25.324
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -17.006
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -7.882
Dist. restrs. and SS energy: 15.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -141.739157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.739157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.851937 (E_RNA)
where:
Base-Base interactions energy: -57.980
where: short stacking energy: -38.589
Base-Backbone interact. energy: -0.314
local terms energy: -98.557673
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -29.585
flat angles C4'-P-C4' energy: -25.956
flat angles P-C4'-P energy: -10.815
tors. eta vs tors. theta energy: -4.308
Dist. restrs. and SS energy: 15.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -535.074589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.074589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.304821 (E_RNA)
where:
Base-Base interactions energy: -378.464
where: short stacking energy: -146.293
Base-Backbone interact. energy: 1.138
local terms energy: -169.978927
where:
bonds (distance) C4'-P energy: -35.112
bonds (distance) P-C4' energy: -31.687
flat angles C4'-P-C4' energy: -34.113
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -45.608
Dist. restrs. and SS energy: 12.230 (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: 2
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -512.381282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.381282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.331719 (E_RNA)
where:
Base-Base interactions energy: -356.375
where: short stacking energy: -146.921
Base-Backbone interact. energy: -1.474
local terms energy: -162.482288
where:
bonds (distance) C4'-P energy: -26.888
bonds (distance) P-C4' energy: -29.346
flat angles C4'-P-C4' energy: -36.738
flat angles P-C4'-P energy: -26.910
tors. eta vs tors. theta energy: -42.600
Dist. restrs. and SS energy: 7.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -457.825210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.825210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.133269 (E_RNA)
where:
Base-Base interactions energy: -325.705
where: short stacking energy: -140.310
Base-Backbone interact. energy: -0.457
local terms energy: -146.971355
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -20.052
flat angles C4'-P-C4' energy: -34.502
flat angles P-C4'-P energy: -25.021
tors. eta vs tors. theta energy: -37.831
Dist. restrs. and SS energy: 15.308 (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: 1
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -384.017979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.017979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.302405 (E_RNA)
where:
Base-Base interactions energy: -238.517
where: short stacking energy: -130.517
Base-Backbone interact. energy: 0.423
local terms energy: -155.207906
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -37.113
flat angles C4'-P-C4' energy: -28.365
flat angles P-C4'-P energy: -24.132
tors. eta vs tors. theta energy: -36.008
Dist. restrs. and SS energy: 9.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -353.264909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.264909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.578509 (E_RNA)
where:
Base-Base interactions energy: -227.666
where: short stacking energy: -96.091
Base-Backbone interact. energy: -0.567
local terms energy: -137.345623
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -34.049
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -10.590
tors. eta vs tors. theta energy: -31.663
Dist. restrs. and SS energy: 12.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -266.644694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.644694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.964542 (E_RNA)
where:
Base-Base interactions energy: -173.649
where: short stacking energy: -82.254
Base-Backbone interact. energy: 0.633
local terms energy: -115.948530
where:
bonds (distance) C4'-P energy: -28.188
bonds (distance) P-C4' energy: -33.849
flat angles C4'-P-C4' energy: -25.089
flat angles P-C4'-P energy: -15.311
tors. eta vs tors. theta energy: -13.511
Dist. restrs. and SS energy: 22.320 (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: 6
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -247.990413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.990413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.122307 (E_RNA)
where:
Base-Base interactions energy: -148.999
where: short stacking energy: -65.353
Base-Backbone interact. energy: 0.487
local terms energy: -112.610026
where:
bonds (distance) C4'-P energy: -22.215
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -25.620
flat angles P-C4'-P energy: -23.346
tors. eta vs tors. theta energy: -16.599
Dist. restrs. and SS energy: 13.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -211.835038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.835038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.547119 (E_RNA)
where:
Base-Base interactions energy: -130.694
where: short stacking energy: -48.825
Base-Backbone interact. energy: -0.573
local terms energy: -97.280146
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -22.191
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -13.947
tors. eta vs tors. theta energy: 0.572
Dist. restrs. and SS energy: 16.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 275
Temperature: 1.300000
Total energy: -214.317682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.317682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.934486 (E_RNA)
where:
Base-Base interactions energy: -103.783
where: short stacking energy: -65.899
Base-Backbone interact. energy: 1.767
local terms energy: -125.918499
where:
bonds (distance) C4'-P energy: -34.023
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -31.743
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -12.337
Dist. restrs. and SS energy: 13.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -157.907437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.907437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.755573 (E_RNA)
where:
Base-Base interactions energy: -71.091
where: short stacking energy: -40.911
Base-Backbone interact. energy: 0.603
local terms energy: -97.267312
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -35.147
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -10.199
tors. eta vs tors. theta energy: 5.472
Dist. restrs. and SS energy: 9.848 (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: 2
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -521.348177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.348177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.573653 (E_RNA)
where:
Base-Base interactions energy: -369.129
where: short stacking energy: -140.539
Base-Backbone interact. energy: 0.764
local terms energy: -160.209124
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -35.218
flat angles C4'-P-C4' energy: -34.970
flat angles P-C4'-P energy: -18.440
tors. eta vs tors. theta energy: -44.828
Dist. restrs. and SS energy: 7.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -531.085459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.085459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.377142 (E_RNA)
where:
Base-Base interactions energy: -366.976
where: short stacking energy: -143.781
Base-Backbone interact. energy: -1.734
local terms energy: -173.666805
where:
bonds (distance) C4'-P energy: -22.449
bonds (distance) P-C4' energy: -38.042
flat angles C4'-P-C4' energy: -38.353
flat angles P-C4'-P energy: -29.874
tors. eta vs tors. theta energy: -44.950
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: 3, replica: 10
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -459.505019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.505019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.048246 (E_RNA)
where:
Base-Base interactions energy: -310.329
where: short stacking energy: -129.557
Base-Backbone interact. energy: -0.425
local terms energy: -163.294440
where:
bonds (distance) C4'-P energy: -31.193
bonds (distance) P-C4' energy: -33.083
flat angles C4'-P-C4' energy: -33.529
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 14.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -410.778161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.778161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.884208 (E_RNA)
where:
Base-Base interactions energy: -273.700
where: short stacking energy: -119.978
Base-Backbone interact. energy: -1.049
local terms energy: -146.135484
where:
bonds (distance) C4'-P energy: -30.069
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -19.560
tors. eta vs tors. theta energy: -34.551
Dist. restrs. and SS energy: 10.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -362.988777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.988777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.606200 (E_RNA)
where:
Base-Base interactions energy: -245.288
where: short stacking energy: -78.732
Base-Backbone interact. energy: -0.707
local terms energy: -127.611130
where:
bonds (distance) C4'-P energy: -36.359
bonds (distance) P-C4' energy: -21.567
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -21.448
tors. eta vs tors. theta energy: -21.205
Dist. restrs. and SS energy: 10.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -298.812673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.812673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.899613 (E_RNA)
where:
Base-Base interactions energy: -176.876
where: short stacking energy: -76.712
Base-Backbone interact. energy: -1.304
local terms energy: -133.719990
where:
bonds (distance) C4'-P energy: -30.162
bonds (distance) P-C4' energy: -28.839
flat angles C4'-P-C4' energy: -32.392
flat angles P-C4'-P energy: -18.737
tors. eta vs tors. theta energy: -23.590
Dist. restrs. and SS energy: 13.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -214.971740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.971740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.138139 (E_RNA)
where:
Base-Base interactions energy: -104.991
where: short stacking energy: -61.224
Base-Backbone interact. energy: -1.083
local terms energy: -125.064276
where:
bonds (distance) C4'-P energy: -33.469
bonds (distance) P-C4' energy: -33.266
flat angles C4'-P-C4' energy: -27.002
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: -11.387
Dist. restrs. and SS energy: 16.166 (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: 276
Temperature: 1.250000
Total energy: -151.071239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.071239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.114573 (E_RNA)
where:
Base-Base interactions energy: -67.439
where: short stacking energy: -51.692
Base-Backbone interact. energy: -1.191
local terms energy: -103.584175
where:
bonds (distance) C4'-P energy: -33.578
bonds (distance) P-C4' energy: -30.904
flat angles C4'-P-C4' energy: -24.956
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -0.765
Dist. restrs. and SS energy: 21.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 9
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -240.687102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.687102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.365823 (E_RNA)
where:
Base-Base interactions energy: -144.672
where: short stacking energy: -68.651
Base-Backbone interact. energy: 0.346
local terms energy: -104.040726
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -23.421
flat angles C4'-P-C4' energy: -24.299
flat angles P-C4'-P energy: -16.698
tors. eta vs tors. theta energy: -8.232
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: 10, replica: 4
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -133.242172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.242172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.115667 (E_RNA)
where:
Base-Base interactions energy: -65.268
where: short stacking energy: -51.284
Base-Backbone interact. energy: -2.668
local terms energy: -82.178953
where:
bonds (distance) C4'-P energy: -30.584
bonds (distance) P-C4' energy: -29.881
flat angles C4'-P-C4' energy: -19.012
flat angles P-C4'-P energy: -2.533
tors. eta vs tors. theta energy: -0.169
Dist. restrs. and SS energy: 16.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -530.102493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.102493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.880937 (E_RNA)
where:
Base-Base interactions energy: -369.418
where: short stacking energy: -141.277
Base-Backbone interact. energy: 0.059
local terms energy: -169.521845
where:
bonds (distance) C4'-P energy: -36.642
bonds (distance) P-C4' energy: -30.212
flat angles C4'-P-C4' energy: -32.907
flat angles P-C4'-P energy: -27.704
tors. eta vs tors. theta energy: -42.056
Dist. restrs. and SS energy: 8.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -521.513417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.513417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.376329 (E_RNA)
where:
Base-Base interactions energy: -369.245
where: short stacking energy: -145.442
Base-Backbone interact. energy: 0.083
local terms energy: -163.214750
where:
bonds (distance) C4'-P energy: -34.288
bonds (distance) P-C4' energy: -32.324
flat angles C4'-P-C4' energy: -27.641
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -46.716
Dist. restrs. and SS energy: 10.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -469.919886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.919886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.995599 (E_RNA)
where:
Base-Base interactions energy: -334.998
where: short stacking energy: -136.230
Base-Backbone interact. energy: -0.183
local terms energy: -152.184337
where:
bonds (distance) C4'-P energy: -34.168
bonds (distance) P-C4' energy: -31.826
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -36.676
Dist. restrs. and SS energy: 17.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -357.489497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.489497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.297099 (E_RNA)
where:
Base-Base interactions energy: -241.826
where: short stacking energy: -94.937
Base-Backbone interact. energy: -1.508
local terms energy: -131.962933
where:
bonds (distance) C4'-P energy: -29.218
bonds (distance) P-C4' energy: -29.016
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -16.172
tors. eta vs tors. theta energy: -25.534
Dist. restrs. and SS energy: 17.808 (S_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: 277
Temperature: 1.100000
Total energy: -362.732847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.732847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.818902 (E_RNA)
where:
Base-Base interactions energy: -224.402
where: short stacking energy: -106.980
Base-Backbone interact. energy: -0.801
local terms energy: -153.615858
where:
bonds (distance) C4'-P energy: -32.602
bonds (distance) P-C4' energy: -35.166
flat angles C4'-P-C4' energy: -34.877
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -33.705
Dist. restrs. and SS energy: 16.086 (S_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: 277
Temperature: 1.150000
Total energy: -270.319506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.319506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.872168 (E_RNA)
where:
Base-Base interactions energy: -162.744
where: short stacking energy: -87.822
Base-Backbone interact. energy: -0.279
local terms energy: -115.909314
where:
bonds (distance) C4'-P energy: -27.263
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -19.020
tors. eta vs tors. theta energy: -11.165
Dist. restrs. and SS energy: 8.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 277
Temperature: 1.200000
Total energy: -253.834075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.834075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.261469 (E_RNA)
where:
Base-Base interactions energy: -152.702
where: short stacking energy: -79.415
Base-Backbone interact. energy: -0.252
local terms energy: -117.307278
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -31.827
flat angles C4'-P-C4' energy: -25.442
flat angles P-C4'-P energy: -18.989
tors. eta vs tors. theta energy: -12.522
Dist. restrs. and SS energy: 16.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -251.325680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.325680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.586417 (E_RNA)
where:
Base-Base interactions energy: -153.528
where: short stacking energy: -68.472
Base-Backbone interact. energy: -0.289
local terms energy: -107.769983
where:
bonds (distance) C4'-P energy: -28.982
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -27.234
flat angles P-C4'-P energy: -10.077
tors. eta vs tors. theta energy: -12.275
Dist. restrs. and SS energy: 10.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 277
Temperature: 1.300000
Total energy: -174.437056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.437056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.769302 (E_RNA)
where:
Base-Base interactions energy: -93.124
where: short stacking energy: -51.119
Base-Backbone interact. energy: 0.778
local terms energy: -93.423203
where:
bonds (distance) C4'-P energy: -27.329
bonds (distance) P-C4' energy: -26.175
flat angles C4'-P-C4' energy: -25.732
flat angles P-C4'-P energy: -14.978
tors. eta vs tors. theta energy: 0.790
Dist. restrs. and SS energy: 11.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -147.483460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.483460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.425753 (E_RNA)
where:
Base-Base interactions energy: -83.935
where: short stacking energy: -46.210
Base-Backbone interact. energy: -1.039
local terms energy: -72.451834
where:
bonds (distance) C4'-P energy: -22.434
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -20.486
flat angles P-C4'-P energy: -10.455
tors. eta vs tors. theta energy: 7.266
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: 1, replica: 2
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -539.246771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.246771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.142374 (E_RNA)
where:
Base-Base interactions energy: -381.442
where: short stacking energy: -153.997
Base-Backbone interact. energy: -0.092
local terms energy: -164.607766
where:
bonds (distance) C4'-P energy: -28.588
bonds (distance) P-C4' energy: -31.312
flat angles C4'-P-C4' energy: -36.532
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -48.101
Dist. restrs. and SS energy: 6.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -510.323875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.323875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.017566 (E_RNA)
where:
Base-Base interactions energy: -356.105
where: short stacking energy: -142.413
Base-Backbone interact. energy: -0.945
local terms energy: -163.967460
where:
bonds (distance) C4'-P energy: -30.781
bonds (distance) P-C4' energy: -29.481
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -26.206
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 10.694 (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: 10
=====================================
Write number: 278
Temperature: 1.000000
Total energy: -466.839685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.839685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.181646 (E_RNA)
where:
Base-Base interactions energy: -325.431
where: short stacking energy: -131.259
Base-Backbone interact. energy: -0.953
local terms energy: -156.797418
where:
bonds (distance) C4'-P energy: -25.534
bonds (distance) P-C4' energy: -34.545
flat angles C4'-P-C4' energy: -30.781
flat angles P-C4'-P energy: -24.470
tors. eta vs tors. theta energy: -41.468
Dist. restrs. and SS energy: 16.342 (S_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: 278
Temperature: 1.050000
Total energy: -351.798720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.798720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.783432 (E_RNA)
where:
Base-Base interactions energy: -240.651
where: short stacking energy: -96.828
Base-Backbone interact. energy: 1.160
local terms energy: -129.292945
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -27.864
flat angles C4'-P-C4' energy: -31.056
flat angles P-C4'-P energy: -16.804
tors. eta vs tors. theta energy: -24.174
Dist. restrs. and SS energy: 16.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -392.946153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.946153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.696041 (E_RNA)
where:
Base-Base interactions energy: -254.945
where: short stacking energy: -132.773
Base-Backbone interact. energy: 1.479
local terms energy: -149.230415
where:
bonds (distance) C4'-P energy: -32.456
bonds (distance) P-C4' energy: -32.226
flat angles C4'-P-C4' energy: -29.840
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -32.325
Dist. restrs. and SS energy: 9.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -255.244663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.244663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.453181 (E_RNA)
where:
Base-Base interactions energy: -147.306
where: short stacking energy: -68.950
Base-Backbone interact. energy: 1.945
local terms energy: -131.092214
where:
bonds (distance) C4'-P energy: -27.664
bonds (distance) P-C4' energy: -39.632
flat angles C4'-P-C4' energy: -37.998
flat angles P-C4'-P energy: -21.133
tors. eta vs tors. theta energy: -4.666
Dist. restrs. and SS energy: 21.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 278
Temperature: 1.200000
Total energy: -307.903612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.903612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.532839 (E_RNA)
where:
Base-Base interactions energy: -203.523
where: short stacking energy: -93.676
Base-Backbone interact. energy: -0.376
local terms energy: -121.634471
where:
bonds (distance) C4'-P energy: -24.002
bonds (distance) P-C4' energy: -22.589
flat angles C4'-P-C4' energy: -28.921
flat angles P-C4'-P energy: -21.725
tors. eta vs tors. theta energy: -24.397
Dist. restrs. and SS energy: 17.629 (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: 7
=====================================
Write number: 278
Temperature: 1.250000
Total energy: -228.262340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.262340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.955844 (E_RNA)
where:
Base-Base interactions energy: -140.727
where: short stacking energy: -59.998
Base-Backbone interact. energy: 0.894
local terms energy: -100.122722
where:
bonds (distance) C4'-P energy: -20.183
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -24.010
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: -3.891
Dist. restrs. and SS energy: 11.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -178.989662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.989662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.933291 (E_RNA)
where:
Base-Base interactions energy: -99.013
where: short stacking energy: -59.090
Base-Backbone interact. energy: 0.155
local terms energy: -88.076079
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -25.949
flat angles C4'-P-C4' energy: -17.198
flat angles P-C4'-P energy: -9.656
tors. eta vs tors. theta energy: -9.138
Dist. restrs. and SS energy: 7.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -121.798038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.798038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.590356 (E_RNA)
where:
Base-Base interactions energy: -61.774
where: short stacking energy: -31.081
Base-Backbone interact. energy: 0.272
local terms energy: -76.476682
where:
bonds (distance) C4'-P energy: -19.352
bonds (distance) P-C4' energy: -35.889
flat angles C4'-P-C4' energy: -19.880
flat angles P-C4'-P energy: -11.648
tors. eta vs tors. theta energy: 10.293
Dist. restrs. and SS energy: 15.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -524.768840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.768840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.859781 (E_RNA)
where:
Base-Base interactions energy: -355.878
where: short stacking energy: -151.120
Base-Backbone interact. energy: 0.834
local terms energy: -177.815709
where:
bonds (distance) C4'-P energy: -39.329
bonds (distance) P-C4' energy: -36.189
flat angles C4'-P-C4' energy: -35.189
flat angles P-C4'-P energy: -22.461
tors. eta vs tors. theta energy: -44.648
Dist. restrs. and SS energy: 8.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -516.413747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.413747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.608229 (E_RNA)
where:
Base-Base interactions energy: -350.224
where: short stacking energy: -143.516
Base-Backbone interact. energy: -1.910
local terms energy: -174.474854
where:
bonds (distance) C4'-P energy: -32.534
bonds (distance) P-C4' energy: -35.703
flat angles C4'-P-C4' energy: -35.222
flat angles P-C4'-P energy: -28.886
tors. eta vs tors. theta energy: -42.130
Dist. restrs. and SS energy: 10.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -468.425746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.425746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.347279 (E_RNA)
where:
Base-Base interactions energy: -316.143
where: short stacking energy: -145.819
Base-Backbone interact. energy: -0.283
local terms energy: -166.920851
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -35.875
flat angles C4'-P-C4' energy: -34.870
flat angles P-C4'-P energy: -25.119
tors. eta vs tors. theta energy: -39.641
Dist. restrs. and SS energy: 14.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 279
Temperature: 1.050000
Total energy: -398.464917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.464917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.244532 (E_RNA)
where:
Base-Base interactions energy: -271.992
where: short stacking energy: -115.969
Base-Backbone interact. energy: -0.474
local terms energy: -137.778401
where:
bonds (distance) C4'-P energy: -33.974
bonds (distance) P-C4' energy: -27.441
flat angles C4'-P-C4' energy: -25.239
flat angles P-C4'-P energy: -21.872
tors. eta vs tors. theta energy: -29.253
Dist. restrs. and SS energy: 11.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -345.358090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.358090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.531167 (E_RNA)
where:
Base-Base interactions energy: -223.515
where: short stacking energy: -92.397
Base-Backbone interact. energy: -1.837
local terms energy: -136.179035
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -33.713
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -22.380
Dist. restrs. and SS energy: 16.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -357.303589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.303589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.554048 (E_RNA)
where:
Base-Base interactions energy: -255.868
where: short stacking energy: -113.546
Base-Backbone interact. energy: -0.597
local terms energy: -121.089315
where:
bonds (distance) C4'-P energy: -30.894
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -25.651
flat angles P-C4'-P energy: -10.864
tors. eta vs tors. theta energy: -26.130
Dist. restrs. and SS energy: 20.250 (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: 6
=====================================
Write number: 279
Temperature: 1.200000
Total energy: -231.947701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.947701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.241680 (E_RNA)
where:
Base-Base interactions energy: -135.414
where: short stacking energy: -62.226
Base-Backbone interact. energy: 0.474
local terms energy: -112.301948
where:
bonds (distance) C4'-P energy: -32.333
bonds (distance) P-C4' energy: -35.737
flat angles C4'-P-C4' energy: -19.369
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -3.135
Dist. restrs. and SS energy: 15.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -237.177936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.177936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.593927 (E_RNA)
where:
Base-Base interactions energy: -155.034
where: short stacking energy: -65.791
Base-Backbone interact. energy: -0.843
local terms energy: -97.337461
where:
bonds (distance) C4'-P energy: -22.476
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -24.094
flat angles P-C4'-P energy: -10.367
tors. eta vs tors. theta energy: -10.610
Dist. restrs. and SS energy: 14.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.621 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -164.386330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.386330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.328438 (E_RNA)
where:
Base-Base interactions energy: -80.287
where: short stacking energy: -30.364
Base-Backbone interact. energy: 0.071
local terms energy: -94.112066
where:
bonds (distance) C4'-P energy: -22.999
bonds (distance) P-C4' energy: -34.928
flat angles C4'-P-C4' energy: -24.489
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: 5.743
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: 10, replica: 4
=====================================
Write number: 279
Temperature: 1.350000
Total energy: -127.713184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.713184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.196324 (E_RNA)
where:
Base-Base interactions energy: -46.571
where: short stacking energy: -33.964
Base-Backbone interact. energy: -0.794
local terms energy: -91.831098
where:
bonds (distance) C4'-P energy: -33.208
bonds (distance) P-C4' energy: -26.876
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -10.170
tors. eta vs tors. theta energy: 2.960
Dist. restrs. and SS energy: 11.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -530.146141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.146141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.880166 (E_RNA)
where:
Base-Base interactions energy: -362.969
where: short stacking energy: -150.318
Base-Backbone interact. energy: -0.662
local terms energy: -178.250105
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -35.308
flat angles C4'-P-C4' energy: -38.465
flat angles P-C4'-P energy: -24.835
tors. eta vs tors. theta energy: -47.278
Dist. restrs. and SS energy: 11.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -516.553055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.553055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.692536 (E_RNA)
where:
Base-Base interactions energy: -363.780
where: short stacking energy: -156.471
Base-Backbone interact. energy: -0.011
local terms energy: -160.387988
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -29.930
flat angles C4'-P-C4' energy: -38.311
flat angles P-C4'-P energy: -16.022
tors. eta vs tors. theta energy: -46.308
Dist. restrs. and SS energy: 7.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -443.542943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.542943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.568159 (E_RNA)
where:
Base-Base interactions energy: -309.011
where: short stacking energy: -120.379
Base-Backbone interact. energy: 0.747
local terms energy: -152.556177
where:
bonds (distance) C4'-P energy: -23.264
bonds (distance) P-C4' energy: -35.546
flat angles C4'-P-C4' energy: -32.690
flat angles P-C4'-P energy: -26.896
tors. eta vs tors. theta energy: -34.160
Dist. restrs. and SS energy: 17.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -418.188270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.188270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.803115 (E_RNA)
where:
Base-Base interactions energy: -281.793
where: short stacking energy: -128.592
Base-Backbone interact. energy: -0.619
local terms energy: -149.390746
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -30.901
flat angles C4'-P-C4' energy: -35.775
flat angles P-C4'-P energy: -20.812
tors. eta vs tors. theta energy: -33.693
Dist. restrs. and SS energy: 13.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -394.575766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.575766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.597487 (E_RNA)
where:
Base-Base interactions energy: -254.648
where: short stacking energy: -119.232
Base-Backbone interact. energy: 1.892
local terms energy: -155.841872
where:
bonds (distance) C4'-P energy: -29.722
bonds (distance) P-C4' energy: -29.596
flat angles C4'-P-C4' energy: -35.080
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -37.298
Dist. restrs. and SS energy: 14.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -361.500553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.500553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.055844 (E_RNA)
where:
Base-Base interactions energy: -218.423
where: short stacking energy: -98.010
Base-Backbone interact. energy: -0.803
local terms energy: -156.830685
where:
bonds (distance) C4'-P energy: -35.611
bonds (distance) P-C4' energy: -35.470
flat angles C4'-P-C4' energy: -25.300
flat angles P-C4'-P energy: -26.952
tors. eta vs tors. theta energy: -33.499
Dist. restrs. and SS energy: 14.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -317.988087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.988087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.126405 (E_RNA)
where:
Base-Base interactions energy: -209.309
where: short stacking energy: -85.377
Base-Backbone interact. energy: -0.686
local terms energy: -123.131262
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -18.724
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -17.247
tors. eta vs tors. theta energy: -22.199
Dist. restrs. and SS energy: 15.138 (S_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: 280
Temperature: 1.250000
Total energy: -193.947500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.947500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.674051 (E_RNA)
where:
Base-Base interactions energy: -106.202
where: short stacking energy: -65.361
Base-Backbone interact. energy: -2.763
local terms energy: -95.709075
where:
bonds (distance) C4'-P energy: -24.202
bonds (distance) P-C4' energy: -37.554
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -4.447
tors. eta vs tors. theta energy: -4.387
Dist. restrs. and SS energy: 10.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -164.844440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.844440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.118589 (E_RNA)
where:
Base-Base interactions energy: -57.080
where: short stacking energy: -45.284
Base-Backbone interact. energy: -0.903
local terms energy: -118.136128
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -25.264
flat angles P-C4'-P energy: -21.046
tors. eta vs tors. theta energy: -12.822
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: 10, replica: 4
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -150.133874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.133874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.169215 (E_RNA)
where:
Base-Base interactions energy: -79.890
where: short stacking energy: -45.825
Base-Backbone interact. energy: 1.394
local terms energy: -84.673444
where:
bonds (distance) C4'-P energy: -25.284
bonds (distance) P-C4' energy: -24.538
flat angles C4'-P-C4' energy: -18.229
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: 4.935
Dist. restrs. and SS energy: 13.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -530.213019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.213019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.736898 (E_RNA)
where:
Base-Base interactions energy: -383.353
where: short stacking energy: -148.453
Base-Backbone interact. energy: -1.652
local terms energy: -156.732001
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -31.595
flat angles C4'-P-C4' energy: -33.252
flat angles P-C4'-P energy: -21.388
tors. eta vs tors. theta energy: -42.570
Dist. restrs. and SS energy: 11.524 (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: 281
Temperature: 0.950000
Total energy: -525.879602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.879602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.684626 (E_RNA)
where:
Base-Base interactions energy: -362.014
where: short stacking energy: -148.760
Base-Backbone interact. energy: -0.866
local terms energy: -168.030901
where:
bonds (distance) C4'-P energy: -29.934
bonds (distance) P-C4' energy: -37.916
flat angles C4'-P-C4' energy: -34.924
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -44.065
Dist. restrs. and SS energy: 4.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.226 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -458.823932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.823932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.216940 (E_RNA)
where:
Base-Base interactions energy: -311.226
where: short stacking energy: -126.110
Base-Backbone interact. energy: -0.673
local terms energy: -161.317876
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -30.257
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -28.100
tors. eta vs tors. theta energy: -38.888
Dist. restrs. and SS energy: 14.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 281
Temperature: 1.050000
Total energy: -425.835964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.835964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.102252 (E_RNA)
where:
Base-Base interactions energy: -283.968
where: short stacking energy: -130.671
Base-Backbone interact. energy: -1.659
local terms energy: -152.475697
where:
bonds (distance) C4'-P energy: -34.965
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -24.946
tors. eta vs tors. theta energy: -36.098
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: 5, replica: 9
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -402.166081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.166081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.030874 (E_RNA)
where:
Base-Base interactions energy: -269.269
where: short stacking energy: -115.487
Base-Backbone interact. energy: -1.104
local terms energy: -148.657730
where:
bonds (distance) C4'-P energy: -32.475
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -35.878
flat angles P-C4'-P energy: -16.548
tors. eta vs tors. theta energy: -33.246
Dist. restrs. and SS energy: 16.865 (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: 5
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -333.523643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.523643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.662774 (E_RNA)
where:
Base-Base interactions energy: -220.609
where: short stacking energy: -98.166
Base-Backbone interact. energy: 2.628
local terms energy: -132.184919
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -34.482
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -22.185
tors. eta vs tors. theta energy: -22.293
Dist. restrs. and SS energy: 16.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.503 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -335.636869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.636869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.900420 (E_RNA)
where:
Base-Base interactions energy: -219.298
where: short stacking energy: -99.394
Base-Backbone interact. energy: 0.545
local terms energy: -128.148162
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -29.498
flat angles C4'-P-C4' energy: -25.411
flat angles P-C4'-P energy: -15.317
tors. eta vs tors. theta energy: -27.127
Dist. restrs. and SS energy: 11.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -197.580996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.580996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.990794 (E_RNA)
where:
Base-Base interactions energy: -95.154
where: short stacking energy: -59.803
Base-Backbone interact. energy: -0.538
local terms energy: -111.298366
where:
bonds (distance) C4'-P energy: -35.390
bonds (distance) P-C4' energy: -32.475
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -10.598
tors. eta vs tors. theta energy: -7.574
Dist. restrs. and SS energy: 9.410 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -144.630780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.630780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.887561 (E_RNA)
where:
Base-Base interactions energy: -64.172
where: short stacking energy: -39.244
Base-Backbone interact. energy: -0.171
local terms energy: -91.544202
where:
bonds (distance) C4'-P energy: -29.539
bonds (distance) P-C4' energy: -25.750
flat angles C4'-P-C4' energy: -24.017
flat angles P-C4'-P energy: -15.347
tors. eta vs tors. theta energy: 3.109
Dist. restrs. and SS energy: 11.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 281
Temperature: 1.350000
Total energy: -149.627768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.627768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.644113 (E_RNA)
where:
Base-Base interactions energy: -68.543
where: short stacking energy: -49.802
Base-Backbone interact. energy: -0.565
local terms energy: -98.095077
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -28.190
flat angles C4'-P-C4' energy: -18.663
flat angles P-C4'-P energy: -20.442
tors. eta vs tors. theta energy: -5.433
Dist. restrs. and SS energy: 17.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -522.722116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.722116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.796851 (E_RNA)
where:
Base-Base interactions energy: -363.589
where: short stacking energy: -151.649
Base-Backbone interact. energy: 0.057
local terms energy: -167.481147
where:
bonds (distance) C4'-P energy: -32.621
bonds (distance) P-C4' energy: -32.494
flat angles C4'-P-C4' energy: -36.901
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -42.001
Dist. restrs. and SS energy: 8.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -513.432066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.432066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.744874 (E_RNA)
where:
Base-Base interactions energy: -360.395
where: short stacking energy: -139.714
Base-Backbone interact. energy: -2.658
local terms energy: -161.691655
where:
bonds (distance) C4'-P energy: -28.370
bonds (distance) P-C4' energy: -37.544
flat angles C4'-P-C4' energy: -31.787
flat angles P-C4'-P energy: -17.418
tors. eta vs tors. theta energy: -46.573
Dist. restrs. and SS energy: 11.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -459.668973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.668973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.453136 (E_RNA)
where:
Base-Base interactions energy: -315.549
where: short stacking energy: -138.118
Base-Backbone interact. energy: -0.367
local terms energy: -158.537228
where:
bonds (distance) C4'-P energy: -21.391
bonds (distance) P-C4' energy: -35.802
flat angles C4'-P-C4' energy: -35.339
flat angles P-C4'-P energy: -25.144
tors. eta vs tors. theta energy: -40.862
Dist. restrs. and SS energy: 14.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -426.603703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.603703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.758447 (E_RNA)
where:
Base-Base interactions energy: -285.407
where: short stacking energy: -126.910
Base-Backbone interact. energy: 0.582
local terms energy: -150.933467
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -36.472
flat angles P-C4'-P energy: -15.428
tors. eta vs tors. theta energy: -36.970
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: 5, replica: 5
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -369.399178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.399178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.494517 (E_RNA)
where:
Base-Base interactions energy: -243.765
where: short stacking energy: -104.974
Base-Backbone interact. energy: -1.656
local terms energy: -138.073581
where:
bonds (distance) C4'-P energy: -25.490
bonds (distance) P-C4' energy: -38.049
flat angles C4'-P-C4' energy: -30.728
flat angles P-C4'-P energy: -22.239
tors. eta vs tors. theta energy: -21.568
Dist. restrs. and SS energy: 14.095 (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: 9
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -383.590000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.590000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.857978 (E_RNA)
where:
Base-Base interactions energy: -259.320
where: short stacking energy: -105.148
Base-Backbone interact. energy: 0.041
local terms energy: -141.579593
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -33.076
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -25.656
Dist. restrs. and SS energy: 17.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -254.429523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.429523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.838543 (E_RNA)
where:
Base-Base interactions energy: -146.470
where: short stacking energy: -77.692
Base-Backbone interact. energy: -2.125
local terms energy: -120.243239
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -30.564
flat angles C4'-P-C4' energy: -32.826
flat angles P-C4'-P energy: -22.087
tors. eta vs tors. theta energy: -18.080
Dist. restrs. and SS energy: 14.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -262.913521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.913521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.200355 (E_RNA)
where:
Base-Base interactions energy: -178.384
where: short stacking energy: -80.488
Base-Backbone interact. energy: -2.175
local terms energy: -96.642260
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -14.590
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -15.413
Dist. restrs. and SS energy: 14.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -167.742461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.742461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.846638 (E_RNA)
where:
Base-Base interactions energy: -71.926
where: short stacking energy: -43.828
Base-Backbone interact. energy: 2.293
local terms energy: -120.213982
where:
bonds (distance) C4'-P energy: -38.330
bonds (distance) P-C4' energy: -35.987
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: 0.308
Dist. restrs. and SS energy: 22.104 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 282
Temperature: 1.350000
Total energy: -146.893677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.893677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.850567 (E_RNA)
where:
Base-Base interactions energy: -78.175
where: short stacking energy: -34.511
Base-Backbone interact. energy: -0.791
local terms energy: -83.884540
where:
bonds (distance) C4'-P energy: -13.206
bonds (distance) P-C4' energy: -29.860
flat angles C4'-P-C4' energy: -20.518
flat angles P-C4'-P energy: -17.210
tors. eta vs tors. theta energy: -3.090
Dist. restrs. and SS energy: 15.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -526.332701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.332701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.074808 (E_RNA)
where:
Base-Base interactions energy: -368.805
where: short stacking energy: -142.104
Base-Backbone interact. energy: 0.715
local terms energy: -165.984602
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -35.813
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -23.715
tors. eta vs tors. theta energy: -42.789
Dist. restrs. and SS energy: 7.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -510.683907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.683907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.680585 (E_RNA)
where:
Base-Base interactions energy: -359.567
where: short stacking energy: -136.924
Base-Backbone interact. energy: -1.985
local terms energy: -161.128407
where:
bonds (distance) C4'-P energy: -30.958
bonds (distance) P-C4' energy: -25.693
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -47.960
Dist. restrs. and SS energy: 11.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -436.313081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.313081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.824851 (E_RNA)
where:
Base-Base interactions energy: -294.157
where: short stacking energy: -124.160
Base-Backbone interact. energy: -0.214
local terms energy: -157.453367
where:
bonds (distance) C4'-P energy: -26.121
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -33.665
flat angles P-C4'-P energy: -30.090
tors. eta vs tors. theta energy: -41.146
Dist. restrs. and SS energy: 15.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -426.135599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.135599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.255424 (E_RNA)
where:
Base-Base interactions energy: -283.840
where: short stacking energy: -122.329
Base-Backbone interact. energy: -1.895
local terms energy: -153.520749
where:
bonds (distance) C4'-P energy: -31.669
bonds (distance) P-C4' energy: -31.469
flat angles C4'-P-C4' energy: -32.387
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -34.460
Dist. restrs. and SS energy: 13.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -352.753300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.753300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.965821 (E_RNA)
where:
Base-Base interactions energy: -244.027
where: short stacking energy: -94.221
Base-Backbone interact. energy: -0.502
local terms energy: -128.436949
where:
bonds (distance) C4'-P energy: -29.004
bonds (distance) P-C4' energy: -34.291
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -18.621
tors. eta vs tors. theta energy: -14.920
Dist. restrs. and SS energy: 20.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -403.972231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.972231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.302628 (E_RNA)
where:
Base-Base interactions energy: -271.706
where: short stacking energy: -115.643
Base-Backbone interact. energy: -0.508
local terms energy: -145.088533
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -32.002
flat angles P-C4'-P energy: -24.879
tors. eta vs tors. theta energy: -33.439
Dist. restrs. and SS energy: 13.330 (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: 283
Temperature: 1.200000
Total energy: -236.436630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.436630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.453969 (E_RNA)
where:
Base-Base interactions energy: -122.707
where: short stacking energy: -62.706
Base-Backbone interact. energy: -1.227
local terms energy: -124.520364
where:
bonds (distance) C4'-P energy: -27.291
bonds (distance) P-C4' energy: -33.197
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -21.826
tors. eta vs tors. theta energy: -8.781
Dist. restrs. and SS energy: 12.017 (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: 7
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -279.380371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.380371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.678006 (E_RNA)
where:
Base-Base interactions energy: -194.752
where: short stacking energy: -68.671
Base-Backbone interact. energy: -0.977
local terms energy: -97.948682
where:
bonds (distance) C4'-P energy: -25.478
bonds (distance) P-C4' energy: -26.303
flat angles C4'-P-C4' energy: -18.351
flat angles P-C4'-P energy: -11.258
tors. eta vs tors. theta energy: -16.558
Dist. restrs. and SS energy: 14.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -184.217609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.217609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.760360 (E_RNA)
where:
Base-Base interactions energy: -100.745
where: short stacking energy: -59.646
Base-Backbone interact. energy: -1.193
local terms energy: -102.822475
where:
bonds (distance) C4'-P energy: -21.007
bonds (distance) P-C4' energy: -33.582
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -11.117
tors. eta vs tors. theta energy: -7.129
Dist. restrs. and SS energy: 20.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 283
Temperature: 1.350000
Total energy: -154.033756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.033756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.356444 (E_RNA)
where:
Base-Base interactions energy: -60.090
where: short stacking energy: -38.041
Base-Backbone interact. energy: -0.575
local terms energy: -109.691225
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -22.811
flat angles P-C4'-P energy: -24.476
tors. eta vs tors. theta energy: -1.670
Dist. restrs. and SS energy: 16.323 (S_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: 284
Temperature: 0.900000
Total energy: -511.237214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.237214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.501492 (E_RNA)
where:
Base-Base interactions energy: -354.430
where: short stacking energy: -137.371
Base-Backbone interact. energy: 2.685
local terms energy: -168.332664
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -34.505
flat angles C4'-P-C4' energy: -38.570
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -40.408
Dist. restrs. and SS energy: 8.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -504.128128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.128128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.622834 (E_RNA)
where:
Base-Base interactions energy: -352.673
where: short stacking energy: -138.880
Base-Backbone interact. energy: -0.900
local terms energy: -160.049891
where:
bonds (distance) C4'-P energy: -34.625
bonds (distance) P-C4' energy: -24.830
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -25.527
tors. eta vs tors. theta energy: -40.393
Dist. restrs. and SS energy: 9.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -462.114522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.114522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.339815 (E_RNA)
where:
Base-Base interactions energy: -316.140
where: short stacking energy: -130.110
Base-Backbone interact. energy: -1.142
local terms energy: -159.058250
where:
bonds (distance) C4'-P energy: -24.694
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -40.794
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -37.487
Dist. restrs. and SS energy: 14.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -427.355737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.355737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.113836 (E_RNA)
where:
Base-Base interactions energy: -277.670
where: short stacking energy: -112.444
Base-Backbone interact. energy: -2.134
local terms energy: -155.310352
where:
bonds (distance) C4'-P energy: -29.445
bonds (distance) P-C4' energy: -34.682
flat angles C4'-P-C4' energy: -31.989
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -37.395
Dist. restrs. and SS energy: 7.758 (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: 9
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -405.520658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.520658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.582010 (E_RNA)
where:
Base-Base interactions energy: -271.125
where: short stacking energy: -111.501
Base-Backbone interact. energy: -0.807
local terms energy: -146.649717
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -29.425
flat angles C4'-P-C4' energy: -34.431
flat angles P-C4'-P energy: -19.260
tors. eta vs tors. theta energy: -30.713
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: 6, replica: 5
=====================================
Write number: 284
Temperature: 1.150000
Total energy: -320.354812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.354812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.505788 (E_RNA)
where:
Base-Base interactions energy: -204.022
where: short stacking energy: -85.967
Base-Backbone interact. energy: -2.026
local terms energy: -127.177909
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -23.233
tors. eta vs tors. theta energy: -15.060
Dist. restrs. and SS energy: 11.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.720 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -285.967713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.967713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.353610 (E_RNA)
where:
Base-Base interactions energy: -176.808
where: short stacking energy: -79.586
Base-Backbone interact. energy: -1.261
local terms energy: -124.284233
where:
bonds (distance) C4'-P energy: -28.031
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -24.555
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -24.911
Dist. restrs. and SS energy: 16.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -183.294509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.294509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.116534 (E_RNA)
where:
Base-Base interactions energy: -80.299
where: short stacking energy: -56.503
Base-Backbone interact. energy: -0.624
local terms energy: -115.193855
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -35.392
flat angles C4'-P-C4' energy: -23.780
flat angles P-C4'-P energy: -19.251
tors. eta vs tors. theta energy: -10.028
Dist. restrs. and SS energy: 12.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -156.160706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.160706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.567575 (E_RNA)
where:
Base-Base interactions energy: -79.526
where: short stacking energy: -42.662
Base-Backbone interact. energy: -0.220
local terms energy: -87.822057
where:
bonds (distance) C4'-P energy: -25.407
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -17.613
flat angles P-C4'-P energy: -15.231
tors. eta vs tors. theta energy: -4.658
Dist. restrs. and SS energy: 11.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -143.795737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.795737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.818716 (E_RNA)
where:
Base-Base interactions energy: -63.155
where: short stacking energy: -43.198
Base-Backbone interact. energy: 0.263
local terms energy: -104.926218
where:
bonds (distance) C4'-P energy: -33.693
bonds (distance) P-C4' energy: -31.451
flat angles C4'-P-C4' energy: -21.499
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: 1.960
Dist. restrs. and SS energy: 24.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -515.421147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.421147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.341442 (E_RNA)
where:
Base-Base interactions energy: -361.653
where: short stacking energy: -143.262
Base-Backbone interact. energy: -1.143
local terms energy: -163.055237
where:
bonds (distance) C4'-P energy: -34.748
bonds (distance) P-C4' energy: -33.305
flat angles C4'-P-C4' energy: -33.586
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -39.623
Dist. restrs. and SS energy: 8.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -526.618864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.618864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.414399 (E_RNA)
where:
Base-Base interactions energy: -367.670
where: short stacking energy: -138.417
Base-Backbone interact. energy: -1.412
local terms energy: -169.332275
where:
bonds (distance) C4'-P energy: -34.117
bonds (distance) P-C4' energy: -36.761
flat angles C4'-P-C4' energy: -32.503
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: -47.080
Dist. restrs. and SS energy: 11.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -445.382489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.382489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.299494 (E_RNA)
where:
Base-Base interactions energy: -301.388
where: short stacking energy: -122.561
Base-Backbone interact. energy: -0.968
local terms energy: -160.942830
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -32.604
flat angles C4'-P-C4' energy: -37.371
flat angles P-C4'-P energy: -23.269
tors. eta vs tors. theta energy: -38.865
Dist. restrs. and SS energy: 17.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -437.461784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.461784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.614489 (E_RNA)
where:
Base-Base interactions energy: -283.761
where: short stacking energy: -116.899
Base-Backbone interact. energy: -0.368
local terms energy: -162.485797
where:
bonds (distance) C4'-P energy: -27.598
bonds (distance) P-C4' energy: -35.803
flat angles C4'-P-C4' energy: -36.402
flat angles P-C4'-P energy: -22.542
tors. eta vs tors. theta energy: -40.141
Dist. restrs. and SS energy: 9.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -398.844597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.844597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.686796 (E_RNA)
where:
Base-Base interactions energy: -282.501
where: short stacking energy: -109.382
Base-Backbone interact. energy: -0.620
local terms energy: -129.565640
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -13.554
tors. eta vs tors. theta energy: -31.283
Dist. restrs. and SS energy: 13.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -318.327546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.327546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.783687 (E_RNA)
where:
Base-Base interactions energy: -211.685
where: short stacking energy: -99.056
Base-Backbone interact. energy: -1.077
local terms energy: -126.022276
where:
bonds (distance) C4'-P energy: -26.883
bonds (distance) P-C4' energy: -29.163
flat angles C4'-P-C4' energy: -25.147
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -31.723
Dist. restrs. and SS energy: 20.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -321.871785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.871785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.539917 (E_RNA)
where:
Base-Base interactions energy: -212.696
where: short stacking energy: -80.849
Base-Backbone interact. energy: 1.120
local terms energy: -120.964256
where:
bonds (distance) C4'-P energy: -22.258
bonds (distance) P-C4' energy: -29.087
flat angles C4'-P-C4' energy: -29.135
flat angles P-C4'-P energy: -17.202
tors. eta vs tors. theta energy: -23.282
Dist. restrs. and SS energy: 10.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -183.455425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.455425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.719413 (E_RNA)
where:
Base-Base interactions energy: -100.183
where: short stacking energy: -52.652
Base-Backbone interact. energy: -2.020
local terms energy: -97.516566
where:
bonds (distance) C4'-P energy: -25.696
bonds (distance) P-C4' energy: -30.719
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: -1.845
Dist. restrs. and SS energy: 16.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -147.949443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.949443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.426144 (E_RNA)
where:
Base-Base interactions energy: -72.328
where: short stacking energy: -46.551
Base-Backbone interact. energy: -1.250
local terms energy: -94.848380
where:
bonds (distance) C4'-P energy: -32.905
bonds (distance) P-C4' energy: -24.356
flat angles C4'-P-C4' energy: -22.741
flat angles P-C4'-P energy: -7.907
tors. eta vs tors. theta energy: -6.940
Dist. restrs. and SS energy: 20.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -145.720072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.720072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.517716 (E_RNA)
where:
Base-Base interactions energy: -57.571
where: short stacking energy: -38.946
Base-Backbone interact. energy: -0.517
local terms energy: -107.430311
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -37.990
flat angles C4'-P-C4' energy: -27.584
flat angles P-C4'-P energy: -11.389
tors. eta vs tors. theta energy: -2.776
Dist. restrs. and SS energy: 19.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -522.148139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.148139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.049850 (E_RNA)
where:
Base-Base interactions energy: -376.568
where: short stacking energy: -134.485
Base-Backbone interact. energy: -3.585
local terms energy: -151.896536
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -29.904
flat angles C4'-P-C4' energy: -32.234
flat angles P-C4'-P energy: -16.242
tors. eta vs tors. theta energy: -44.337
Dist. restrs. and SS energy: 9.902 (S_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: 286
Temperature: 0.950000
Total energy: -506.160016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.160016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.558789 (E_RNA)
where:
Base-Base interactions energy: -347.566
where: short stacking energy: -139.313
Base-Backbone interact. energy: -0.760
local terms energy: -164.232667
where:
bonds (distance) C4'-P energy: -35.530
bonds (distance) P-C4' energy: -37.227
flat angles C4'-P-C4' energy: -31.233
flat angles P-C4'-P energy: -23.799
tors. eta vs tors. theta energy: -36.444
Dist. restrs. and SS energy: 6.399 (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: 10
=====================================
Write number: 286
Temperature: 1.000000
Total energy: -477.137945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.137945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.258657 (E_RNA)
where:
Base-Base interactions energy: -330.250
where: short stacking energy: -133.487
Base-Backbone interact. energy: -0.423
local terms energy: -162.585369
where:
bonds (distance) C4'-P energy: -37.688
bonds (distance) P-C4' energy: -33.792
flat angles C4'-P-C4' energy: -36.252
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -32.274
Dist. restrs. and SS energy: 16.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -418.351836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.351836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.991750 (E_RNA)
where:
Base-Base interactions energy: -275.582
where: short stacking energy: -114.329
Base-Backbone interact. energy: -0.343
local terms energy: -151.066760
where:
bonds (distance) C4'-P energy: -27.075
bonds (distance) P-C4' energy: -35.903
flat angles C4'-P-C4' energy: -33.531
flat angles P-C4'-P energy: -19.878
tors. eta vs tors. theta energy: -34.679
Dist. restrs. and SS energy: 8.640 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -404.868664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.868664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.115484 (E_RNA)
where:
Base-Base interactions energy: -275.255
where: short stacking energy: -114.995
Base-Backbone interact. energy: -0.411
local terms energy: -148.449748
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -32.649
flat angles C4'-P-C4' energy: -37.472
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -28.758
Dist. restrs. and SS energy: 19.247 (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: 7
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -287.550910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.550910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.459249 (E_RNA)
where:
Base-Base interactions energy: -184.629
where: short stacking energy: -99.867
Base-Backbone interact. energy: -0.731
local terms energy: -129.098535
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -21.379
Dist. restrs. and SS energy: 26.908 (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: 5
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -311.149509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.149509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.560387 (E_RNA)
where:
Base-Base interactions energy: -200.583
where: short stacking energy: -68.704
Base-Backbone interact. energy: -0.163
local terms energy: -122.814705
where:
bonds (distance) C4'-P energy: -26.236
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -31.890
flat angles P-C4'-P energy: -17.842
tors. eta vs tors. theta energy: -11.488
Dist. restrs. and SS energy: 12.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -157.466794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.466794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.398139 (E_RNA)
where:
Base-Base interactions energy: -65.257
where: short stacking energy: -57.483
Base-Backbone interact. energy: 3.088
local terms energy: -108.228893
where:
bonds (distance) C4'-P energy: -26.829
bonds (distance) P-C4' energy: -31.882
flat angles C4'-P-C4' energy: -35.675
flat angles P-C4'-P energy: -13.665
tors. eta vs tors. theta energy: -0.178
Dist. restrs. and SS energy: 12.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -162.074371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.074371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.357715 (E_RNA)
where:
Base-Base interactions energy: -65.278
where: short stacking energy: -54.664
Base-Backbone interact. energy: -2.195
local terms energy: -110.885467
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -24.760
flat angles C4'-P-C4' energy: -28.193
flat angles P-C4'-P energy: -26.209
tors. eta vs tors. theta energy: -4.795
Dist. restrs. and SS energy: 16.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 286
Temperature: 1.350000
Total energy: -134.149057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.149057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.704663 (E_RNA)
where:
Base-Base interactions energy: -66.116
where: short stacking energy: -34.408
Base-Backbone interact. energy: 1.202
local terms energy: -88.790766
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -33.162
flat angles C4'-P-C4' energy: -26.103
flat angles P-C4'-P energy: -8.496
tors. eta vs tors. theta energy: 4.814
Dist. restrs. and SS energy: 19.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -526.129308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.129308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.252008 (E_RNA)
where:
Base-Base interactions energy: -374.425
where: short stacking energy: -147.759
Base-Backbone interact. energy: -1.610
local terms energy: -160.217848
where:
bonds (distance) C4'-P energy: -33.876
bonds (distance) P-C4' energy: -27.016
flat angles C4'-P-C4' energy: -31.567
flat angles P-C4'-P energy: -25.846
tors. eta vs tors. theta energy: -41.913
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: 2, replica: 2
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -503.102970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.102970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.512387 (E_RNA)
where:
Base-Base interactions energy: -345.985
where: short stacking energy: -142.726
Base-Backbone interact. energy: 2.128
local terms energy: -166.654573
where:
bonds (distance) C4'-P energy: -32.965
bonds (distance) P-C4' energy: -32.061
flat angles C4'-P-C4' energy: -29.825
flat angles P-C4'-P energy: -27.012
tors. eta vs tors. theta energy: -44.791
Dist. restrs. and SS energy: 7.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -473.502165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.502165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.953737 (E_RNA)
where:
Base-Base interactions energy: -341.027
where: short stacking energy: -146.083
Base-Backbone interact. energy: 0.583
local terms energy: -148.509674
where:
bonds (distance) C4'-P energy: -24.223
bonds (distance) P-C4' energy: -26.467
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -23.786
tors. eta vs tors. theta energy: -45.135
Dist. restrs. and SS energy: 15.452 (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: 1
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -417.236100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.236100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.656206 (E_RNA)
where:
Base-Base interactions energy: -283.947
where: short stacking energy: -125.587
Base-Backbone interact. energy: -1.180
local terms energy: -141.529693
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -32.472
flat angles P-C4'-P energy: -19.379
tors. eta vs tors. theta energy: -36.588
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: 5, replica: 9
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -394.536821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.536821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.726219 (E_RNA)
where:
Base-Base interactions energy: -269.962
where: short stacking energy: -120.534
Base-Backbone interact. energy: 3.569
local terms energy: -142.333382
where:
bonds (distance) C4'-P energy: -32.812
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -23.599
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -38.507
Dist. restrs. and SS energy: 14.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -309.586602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.586602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.740688 (E_RNA)
where:
Base-Base interactions energy: -218.607
where: short stacking energy: -92.705
Base-Backbone interact. energy: -0.586
local terms energy: -113.082853
where:
bonds (distance) C4'-P energy: -21.573
bonds (distance) P-C4' energy: -30.871
flat angles C4'-P-C4' energy: -28.469
flat angles P-C4'-P energy: -19.116
tors. eta vs tors. theta energy: -13.054
Dist. restrs. and SS energy: 19.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.535 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -235.789785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.789785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.497650 (E_RNA)
where:
Base-Base interactions energy: -151.412
where: short stacking energy: -57.534
Base-Backbone interact. energy: -0.652
local terms energy: -101.433042
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -23.155
flat angles P-C4'-P energy: -18.716
tors. eta vs tors. theta energy: -3.040
Dist. restrs. and SS energy: 17.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -163.654847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.654847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.227794 (E_RNA)
where:
Base-Base interactions energy: -57.549
where: short stacking energy: -52.235
Base-Backbone interact. energy: -1.417
local terms energy: -121.261846
where:
bonds (distance) C4'-P energy: -24.923
bonds (distance) P-C4' energy: -38.444
flat angles C4'-P-C4' energy: -28.564
flat angles P-C4'-P energy: -24.579
tors. eta vs tors. theta energy: -4.751
Dist. restrs. and SS energy: 16.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -150.011894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.011894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.931418 (E_RNA)
where:
Base-Base interactions energy: -66.888
where: short stacking energy: -45.330
Base-Backbone interact. energy: 0.591
local terms energy: -102.634530
where:
bonds (distance) C4'-P energy: -35.017
bonds (distance) P-C4' energy: -22.262
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -19.605
tors. eta vs tors. theta energy: 7.598
Dist. restrs. and SS energy: 18.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -145.468722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.468722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.018886 (E_RNA)
where:
Base-Base interactions energy: -70.015
where: short stacking energy: -47.542
Base-Backbone interact. energy: 0.089
local terms energy: -90.092908
where:
bonds (distance) C4'-P energy: -25.688
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -24.716
flat angles P-C4'-P energy: -5.574
tors. eta vs tors. theta energy: -0.877
Dist. restrs. and SS energy: 14.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -523.263684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.263684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.810705 (E_RNA)
where:
Base-Base interactions energy: -358.103
where: short stacking energy: -138.688
Base-Backbone interact. energy: -1.092
local terms energy: -170.267022
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -37.079
flat angles P-C4'-P energy: -27.690
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 5.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -511.078758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.078758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.614387 (E_RNA)
where:
Base-Base interactions energy: -368.794
where: short stacking energy: -130.070
Base-Backbone interact. energy: -1.047
local terms energy: -153.773168
where:
bonds (distance) C4'-P energy: -31.915
bonds (distance) P-C4' energy: -33.137
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -39.630
Dist. restrs. and SS energy: 12.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 288
Temperature: 1.000000
Total energy: -469.203981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.203981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.169808 (E_RNA)
where:
Base-Base interactions energy: -328.050
where: short stacking energy: -127.009
Base-Backbone interact. energy: -1.005
local terms energy: -155.114990
where:
bonds (distance) C4'-P energy: -30.206
bonds (distance) P-C4' energy: -35.644
flat angles C4'-P-C4' energy: -33.203
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -38.530
Dist. restrs. and SS energy: 14.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -440.268845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.268845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.037897 (E_RNA)
where:
Base-Base interactions energy: -297.371
where: short stacking energy: -123.525
Base-Backbone interact. energy: -0.878
local terms energy: -147.788536
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -34.838
flat angles P-C4'-P energy: -23.649
tors. eta vs tors. theta energy: -35.722
Dist. restrs. and SS energy: 5.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -383.621007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.621007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.782682 (E_RNA)
where:
Base-Base interactions energy: -263.286
where: short stacking energy: -106.938
Base-Backbone interact. energy: 0.853
local terms energy: -136.349287
where:
bonds (distance) C4'-P energy: -33.427
bonds (distance) P-C4' energy: -34.209
flat angles C4'-P-C4' energy: -31.004
flat angles P-C4'-P energy: -12.813
tors. eta vs tors. theta energy: -24.897
Dist. restrs. and SS energy: 15.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -325.937379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.937379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.531610 (E_RNA)
where:
Base-Base interactions energy: -217.990
where: short stacking energy: -86.861
Base-Backbone interact. energy: -2.281
local terms energy: -124.260901
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -30.585
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -10.869
Dist. restrs. and SS energy: 18.594 (S_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: 288
Temperature: 1.200000
Total energy: -259.246589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.246589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.279896 (E_RNA)
where:
Base-Base interactions energy: -168.529
where: short stacking energy: -78.781
Base-Backbone interact. energy: -0.218
local terms energy: -110.532711
where:
bonds (distance) C4'-P energy: -24.061
bonds (distance) P-C4' energy: -30.676
flat angles C4'-P-C4' energy: -25.941
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -8.679
Dist. restrs. and SS energy: 20.033 (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: 4
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -160.819882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.819882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.590880 (E_RNA)
where:
Base-Base interactions energy: -64.044
where: short stacking energy: -48.625
Base-Backbone interact. energy: -1.925
local terms energy: -109.474725
where:
bonds (distance) C4'-P energy: -35.179
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -30.843
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: 0.180
Dist. restrs. and SS energy: 13.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.853 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -153.893184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.893184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.187538 (E_RNA)
where:
Base-Base interactions energy: -64.188
where: short stacking energy: -56.186
Base-Backbone interact. energy: 3.159
local terms energy: -104.158703
where:
bonds (distance) C4'-P energy: -31.991
bonds (distance) P-C4' energy: -28.519
flat angles C4'-P-C4' energy: -25.751
flat angles P-C4'-P energy: -12.196
tors. eta vs tors. theta energy: -5.702
Dist. restrs. and SS energy: 11.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -129.952354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.952354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.699903 (E_RNA)
where:
Base-Base interactions energy: -54.447
where: short stacking energy: -30.246
Base-Backbone interact. energy: -2.583
local terms energy: -92.669839
where:
bonds (distance) C4'-P energy: -29.079
bonds (distance) P-C4' energy: -24.925
flat angles C4'-P-C4' energy: -21.453
flat angles P-C4'-P energy: -19.942
tors. eta vs tors. theta energy: 2.729
Dist. restrs. and SS energy: 19.748 (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: 2
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -528.619877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.619877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.119354 (E_RNA)
where:
Base-Base interactions energy: -366.429
where: short stacking energy: -147.813
Base-Backbone interact. energy: 1.804
local terms energy: -175.350779
where:
bonds (distance) C4'-P energy: -36.089
bonds (distance) P-C4' energy: -38.535
flat angles C4'-P-C4' energy: -31.473
flat angles P-C4'-P energy: -26.611
tors. eta vs tors. theta energy: -42.644
Dist. restrs. and SS energy: 7.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.857 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -501.071610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.071610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.955826 (E_RNA)
where:
Base-Base interactions energy: -353.691
where: short stacking energy: -126.987
Base-Backbone interact. energy: -1.426
local terms energy: -158.838836
where:
bonds (distance) C4'-P energy: -27.527
bonds (distance) P-C4' energy: -35.704
flat angles C4'-P-C4' energy: -32.039
flat angles P-C4'-P energy: -23.059
tors. eta vs tors. theta energy: -40.510
Dist. restrs. and SS energy: 12.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -451.224581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.224581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.769340 (E_RNA)
where:
Base-Base interactions energy: -313.206
where: short stacking energy: -125.829
Base-Backbone interact. energy: -0.406
local terms energy: -154.158112
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -31.140
flat angles C4'-P-C4' energy: -37.205
flat angles P-C4'-P energy: -22.241
tors. eta vs tors. theta energy: -35.050
Dist. restrs. and SS energy: 16.545 (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: 1
=====================================
Write number: 289
Temperature: 1.050000
Total energy: -441.157272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.157272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.883626 (E_RNA)
where:
Base-Base interactions energy: -304.300
where: short stacking energy: -123.386
Base-Backbone interact. energy: 0.801
local terms energy: -145.384992
where:
bonds (distance) C4'-P energy: -32.195
bonds (distance) P-C4' energy: -33.684
flat angles C4'-P-C4' energy: -32.053
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -27.940
Dist. restrs. and SS energy: 7.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -391.274568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.274568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.008102 (E_RNA)
where:
Base-Base interactions energy: -257.442
where: short stacking energy: -115.639
Base-Backbone interact. energy: 2.158
local terms energy: -147.724099
where:
bonds (distance) C4'-P energy: -33.367
bonds (distance) P-C4' energy: -31.490
flat angles C4'-P-C4' energy: -31.539
flat angles P-C4'-P energy: -21.920
tors. eta vs tors. theta energy: -29.409
Dist. restrs. and SS energy: 11.734 (S_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: 289
Temperature: 1.150000
Total energy: -333.977124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.977124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.928084 (E_RNA)
where:
Base-Base interactions energy: -238.592
where: short stacking energy: -103.250
Base-Backbone interact. energy: 4.474
local terms energy: -115.809330
where:
bonds (distance) C4'-P energy: -25.855
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -26.391
flat angles P-C4'-P energy: -16.659
tors. eta vs tors. theta energy: -14.846
Dist. restrs. and SS energy: 15.951 (S_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: 289
Temperature: 1.200000
Total energy: -296.705209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.705209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.031078 (E_RNA)
where:
Base-Base interactions energy: -186.686
where: short stacking energy: -83.724
Base-Backbone interact. energy: -0.989
local terms energy: -126.356443
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -27.067
flat angles C4'-P-C4' energy: -32.801
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -15.216
Dist. restrs. and SS energy: 17.326 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -176.324667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.324667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.555439 (E_RNA)
where:
Base-Base interactions energy: -72.829
where: short stacking energy: -42.232
Base-Backbone interact. energy: 1.937
local terms energy: -112.663820
where:
bonds (distance) C4'-P energy: -23.916
bonds (distance) P-C4' energy: -32.879
flat angles C4'-P-C4' energy: -35.541
flat angles P-C4'-P energy: -14.641
tors. eta vs tors. theta energy: -5.687
Dist. restrs. and SS energy: 7.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 289
Temperature: 1.300000
Total energy: -165.009515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.009515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.661977 (E_RNA)
where:
Base-Base interactions energy: -81.632
where: short stacking energy: -40.375
Base-Backbone interact. energy: -0.942
local terms energy: -93.088127
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -30.762
flat angles C4'-P-C4' energy: -23.774
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: 8.766
Dist. restrs. and SS energy: 10.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -186.381101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.381101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.165711 (E_RNA)
where:
Base-Base interactions energy: -92.890
where: short stacking energy: -57.869
Base-Backbone interact. energy: -0.744
local terms energy: -104.531613
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -26.079
flat angles C4'-P-C4' energy: -28.888
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -4.619
Dist. restrs. and SS energy: 11.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -531.176163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.176163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.423439 (E_RNA)
where:
Base-Base interactions energy: -360.791
where: short stacking energy: -145.571
Base-Backbone interact. energy: 0.458
local terms energy: -180.090921
where:
bonds (distance) C4'-P energy: -39.115
bonds (distance) P-C4' energy: -36.695
flat angles C4'-P-C4' energy: -37.284
flat angles P-C4'-P energy: -24.799
tors. eta vs tors. theta energy: -42.198
Dist. restrs. and SS energy: 9.247 (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: 3
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -513.830554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.830554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.044538 (E_RNA)
where:
Base-Base interactions energy: -353.247
where: short stacking energy: -122.812
Base-Backbone interact. energy: -0.554
local terms energy: -173.242900
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -31.724
flat angles C4'-P-C4' energy: -42.497
flat angles P-C4'-P energy: -27.230
tors. eta vs tors. theta energy: -43.632
Dist. restrs. and SS energy: 13.214 (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: 10
=====================================
Write number: 290
Temperature: 1.000000
Total energy: -449.306166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.306166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.148421 (E_RNA)
where:
Base-Base interactions energy: -307.665
where: short stacking energy: -125.570
Base-Backbone interact. energy: -1.070
local terms energy: -155.413682
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -36.250
flat angles C4'-P-C4' energy: -34.405
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -38.495
Dist. restrs. and SS energy: 14.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -446.586077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.586077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.138205 (E_RNA)
where:
Base-Base interactions energy: -313.241
where: short stacking energy: -126.846
Base-Backbone interact. energy: 6.525
local terms energy: -145.421468
where:
bonds (distance) C4'-P energy: -30.436
bonds (distance) P-C4' energy: -25.116
flat angles C4'-P-C4' energy: -35.351
flat angles P-C4'-P energy: -17.201
tors. eta vs tors. theta energy: -37.317
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: 5, replica: 9
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -380.613138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.613138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.881947 (E_RNA)
where:
Base-Base interactions energy: -236.597
where: short stacking energy: -111.841
Base-Backbone interact. energy: -0.987
local terms energy: -158.508509
where:
bonds (distance) C4'-P energy: -32.634
bonds (distance) P-C4' energy: -26.314
flat angles C4'-P-C4' energy: -37.154
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -37.375
Dist. restrs. and SS energy: 15.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -312.349624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.349624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.855708 (E_RNA)
where:
Base-Base interactions energy: -215.744
where: short stacking energy: -86.141
Base-Backbone interact. energy: -1.549
local terms energy: -112.562396
where:
bonds (distance) C4'-P energy: -28.605
bonds (distance) P-C4' energy: -26.516
flat angles C4'-P-C4' energy: -28.306
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -7.219
Dist. restrs. and SS energy: 17.506 (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: 7
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -318.379974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.379974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.048891 (E_RNA)
where:
Base-Base interactions energy: -194.896
where: short stacking energy: -88.311
Base-Backbone interact. energy: 0.560
local terms energy: -142.713224
where:
bonds (distance) C4'-P energy: -31.313
bonds (distance) P-C4' energy: -35.092
flat angles C4'-P-C4' energy: -33.981
flat angles P-C4'-P energy: -19.203
tors. eta vs tors. theta energy: -23.124
Dist. restrs. and SS energy: 18.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -205.487061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.487061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.141889 (E_RNA)
where:
Base-Base interactions energy: -119.113
where: short stacking energy: -69.714
Base-Backbone interact. energy: -0.133
local terms energy: -98.896348
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -29.563
flat angles C4'-P-C4' energy: -14.581
flat angles P-C4'-P energy: -10.217
tors. eta vs tors. theta energy: -17.108
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: 9, replica: 8
=====================================
Write number: 290
Temperature: 1.300000
Total energy: -183.850002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.850002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.217826 (E_RNA)
where:
Base-Base interactions energy: -87.189
where: short stacking energy: -60.673
Base-Backbone interact. energy: 0.195
local terms energy: -105.223689
where:
bonds (distance) C4'-P energy: -26.848
bonds (distance) P-C4' energy: -35.758
flat angles C4'-P-C4' energy: -27.865
flat angles P-C4'-P energy: -5.840
tors. eta vs tors. theta energy: -8.912
Dist. restrs. and SS energy: 8.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -154.643803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.643803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.997109 (E_RNA)
where:
Base-Base interactions energy: -85.065
where: short stacking energy: -62.026
Base-Backbone interact. energy: 1.192
local terms energy: -89.123799
where:
bonds (distance) C4'-P energy: -19.829
bonds (distance) P-C4' energy: -27.401
flat angles C4'-P-C4' energy: -17.653
flat angles P-C4'-P energy: -21.858
tors. eta vs tors. theta energy: -2.382
Dist. restrs. and SS energy: 18.353 (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: 2
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -522.183957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.183957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.543786 (E_RNA)
where:
Base-Base interactions energy: -361.231
where: short stacking energy: -146.867
Base-Backbone interact. energy: -0.207
local terms energy: -167.105920
where:
bonds (distance) C4'-P energy: -34.535
bonds (distance) P-C4' energy: -36.500
flat angles C4'-P-C4' energy: -31.521
flat angles P-C4'-P energy: -21.979
tors. eta vs tors. theta energy: -42.570
Dist. restrs. and SS energy: 6.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -517.186332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.186332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.661923 (E_RNA)
where:
Base-Base interactions energy: -359.710
where: short stacking energy: -140.054
Base-Backbone interact. energy: -2.549
local terms energy: -168.402594
where:
bonds (distance) C4'-P energy: -38.089
bonds (distance) P-C4' energy: -34.040
flat angles C4'-P-C4' energy: -33.256
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -41.165
Dist. restrs. and SS energy: 13.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -467.563401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.563401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.106278 (E_RNA)
where:
Base-Base interactions energy: -320.234
where: short stacking energy: -124.580
Base-Backbone interact. energy: -0.168
local terms energy: -163.703820
where:
bonds (distance) C4'-P energy: -34.905
bonds (distance) P-C4' energy: -33.697
flat angles C4'-P-C4' energy: -33.438
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -40.313
Dist. restrs. and SS energy: 16.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -444.869560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.869560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.760842 (E_RNA)
where:
Base-Base interactions energy: -308.318
where: short stacking energy: -131.675
Base-Backbone interact. energy: -1.030
local terms energy: -142.412457
where:
bonds (distance) C4'-P energy: -29.094
bonds (distance) P-C4' energy: -27.079
flat angles C4'-P-C4' energy: -30.721
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -37.218
Dist. restrs. and SS energy: 6.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -383.856956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.856956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.419851 (E_RNA)
where:
Base-Base interactions energy: -249.133
where: short stacking energy: -109.739
Base-Backbone interact. energy: -0.125
local terms energy: -148.221967
where:
bonds (distance) C4'-P energy: -31.969
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -24.886
tors. eta vs tors. theta energy: -33.052
Dist. restrs. and SS energy: 13.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -329.706618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.706618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.876166 (E_RNA)
where:
Base-Base interactions energy: -235.033
where: short stacking energy: -92.261
Base-Backbone interact. energy: -1.376
local terms energy: -106.466399
where:
bonds (distance) C4'-P energy: -20.239
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -25.070
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -13.961
Dist. restrs. and SS energy: 13.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -340.543460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.785455 (E_RNA)
where:
Base-Base interactions energy: -230.021
where: short stacking energy: -99.258
Base-Backbone interact. energy: 0.502
local terms energy: -124.266319
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -28.236
flat angles P-C4'-P energy: -17.019
tors. eta vs tors. theta energy: -23.314
Dist. restrs. and SS energy: 13.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -171.930158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.930158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.261434 (E_RNA)
where:
Base-Base interactions energy: -83.899
where: short stacking energy: -42.202
Base-Backbone interact. energy: 1.032
local terms energy: -105.394729
where:
bonds (distance) C4'-P energy: -24.720
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -29.997
flat angles P-C4'-P energy: -16.175
tors. eta vs tors. theta energy: -5.881
Dist. restrs. and SS energy: 16.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -186.466911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.466911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.776771 (E_RNA)
where:
Base-Base interactions energy: -96.336
where: short stacking energy: -61.429
Base-Backbone interact. energy: -1.353
local terms energy: -109.087910
where:
bonds (distance) C4'-P energy: -29.283
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -14.607
tors. eta vs tors. theta energy: -2.417
Dist. restrs. and SS energy: 20.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -136.145840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.145840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.561506 (E_RNA)
where:
Base-Base interactions energy: -45.289
where: short stacking energy: -32.925
Base-Backbone interact. energy: 0.556
local terms energy: -105.828083
where:
bonds (distance) C4'-P energy: -33.153
bonds (distance) P-C4' energy: -35.416
flat angles C4'-P-C4' energy: -27.955
flat angles P-C4'-P energy: -13.341
tors. eta vs tors. theta energy: 4.037
Dist. restrs. and SS energy: 14.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -520.958611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.958611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.527539 (E_RNA)
where:
Base-Base interactions energy: -358.971
where: short stacking energy: -147.526
Base-Backbone interact. energy: -0.214
local terms energy: -169.343317
where:
bonds (distance) C4'-P energy: -30.878
bonds (distance) P-C4' energy: -32.452
flat angles C4'-P-C4' energy: -30.955
flat angles P-C4'-P energy: -28.603
tors. eta vs tors. theta energy: -46.455
Dist. restrs. and SS energy: 7.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -521.470178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.470178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.939457 (E_RNA)
where:
Base-Base interactions energy: -369.511
where: short stacking energy: -127.242
Base-Backbone interact. energy: -1.158
local terms energy: -165.270119
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -35.177
flat angles C4'-P-C4' energy: -32.757
flat angles P-C4'-P energy: -26.497
tors. eta vs tors. theta energy: -37.076
Dist. restrs. and SS energy: 14.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -457.886833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.886833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.600750 (E_RNA)
where:
Base-Base interactions energy: -310.015
where: short stacking energy: -122.378
Base-Backbone interact. energy: -0.326
local terms energy: -166.259964
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -35.386
flat angles P-C4'-P energy: -30.253
tors. eta vs tors. theta energy: -37.888
Dist. restrs. and SS energy: 18.714 (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: 1
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -466.774506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.774506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.848937 (E_RNA)
where:
Base-Base interactions energy: -317.486
where: short stacking energy: -131.485
Base-Backbone interact. energy: -0.966
local terms energy: -155.396457
where:
bonds (distance) C4'-P energy: -32.207
bonds (distance) P-C4' energy: -32.468
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -18.988
tors. eta vs tors. theta energy: -39.041
Dist. restrs. and SS energy: 7.074 (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: 9
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -398.185636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.185636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.972817 (E_RNA)
where:
Base-Base interactions energy: -259.680
where: short stacking energy: -109.209
Base-Backbone interact. energy: -0.990
local terms energy: -150.303032
where:
bonds (distance) C4'-P energy: -28.647
bonds (distance) P-C4' energy: -32.962
flat angles C4'-P-C4' energy: -33.440
flat angles P-C4'-P energy: -20.871
tors. eta vs tors. theta energy: -34.383
Dist. restrs. and SS energy: 12.787 (S_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: 292
Temperature: 1.150000
Total energy: -315.456133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.456133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.672755 (E_RNA)
where:
Base-Base interactions energy: -211.128
where: short stacking energy: -81.455
Base-Backbone interact. energy: -2.071
local terms energy: -111.474210
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -26.677
flat angles C4'-P-C4' energy: -22.730
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -13.559
Dist. restrs. and SS energy: 9.217 (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: 292
Temperature: 1.200000
Total energy: -305.981741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.981741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.843153 (E_RNA)
where:
Base-Base interactions energy: -187.948
where: short stacking energy: -82.029
Base-Backbone interact. energy: -0.521
local terms energy: -131.446588
where:
bonds (distance) C4'-P energy: -24.056
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -32.808
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -29.101
Dist. restrs. and SS energy: 13.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -242.013018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.013018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.390686 (E_RNA)
where:
Base-Base interactions energy: -136.138
where: short stacking energy: -67.861
Base-Backbone interact. energy: 2.638
local terms energy: -115.890635
where:
bonds (distance) C4'-P energy: -27.807
bonds (distance) P-C4' energy: -35.344
flat angles C4'-P-C4' energy: -24.990
flat angles P-C4'-P energy: -9.369
tors. eta vs tors. theta energy: -18.380
Dist. restrs. and SS energy: 7.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -164.367572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.367572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.437727 (E_RNA)
where:
Base-Base interactions energy: -84.221
where: short stacking energy: -51.498
Base-Backbone interact. energy: 6.795
local terms energy: -94.012251
where:
bonds (distance) C4'-P energy: -28.536
bonds (distance) P-C4' energy: -26.678
flat angles C4'-P-C4' energy: -19.096
flat angles P-C4'-P energy: -12.660
tors. eta vs tors. theta energy: -7.042
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: 10, replica: 6
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -152.298018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.298018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.901573 (E_RNA)
where:
Base-Base interactions energy: -80.846
where: short stacking energy: -31.932
Base-Backbone interact. energy: -0.885
local terms energy: -88.171278
where:
bonds (distance) C4'-P energy: -23.392
bonds (distance) P-C4' energy: -29.906
flat angles C4'-P-C4' energy: -20.191
flat angles P-C4'-P energy: -18.082
tors. eta vs tors. theta energy: 3.400
Dist. restrs. and SS energy: 17.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -518.343242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.343242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.782743 (E_RNA)
where:
Base-Base interactions energy: -347.287
where: short stacking energy: -148.134
Base-Backbone interact. energy: -0.036
local terms energy: -177.459288
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -32.939
flat angles C4'-P-C4' energy: -38.498
flat angles P-C4'-P energy: -28.335
tors. eta vs tors. theta energy: -45.718
Dist. restrs. and SS energy: 6.440 (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: 3
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -512.136053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.136053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.553229 (E_RNA)
where:
Base-Base interactions energy: -353.264
where: short stacking energy: -133.890
Base-Backbone interact. energy: -2.570
local terms energy: -170.719184
where:
bonds (distance) C4'-P energy: -31.605
bonds (distance) P-C4' energy: -38.635
flat angles C4'-P-C4' energy: -30.612
flat angles P-C4'-P energy: -30.326
tors. eta vs tors. theta energy: -39.541
Dist. restrs. and SS energy: 14.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -452.159508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.159508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.114143 (E_RNA)
where:
Base-Base interactions energy: -310.069
where: short stacking energy: -131.126
Base-Backbone interact. energy: -1.226
local terms energy: -158.819116
where:
bonds (distance) C4'-P energy: -33.018
bonds (distance) P-C4' energy: -39.588
flat angles C4'-P-C4' energy: -28.010
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -34.501
Dist. restrs. and SS energy: 17.955 (S_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: 293
Temperature: 1.050000
Total energy: -448.007027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.007027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.093930 (E_RNA)
where:
Base-Base interactions energy: -295.063
where: short stacking energy: -133.911
Base-Backbone interact. energy: -1.489
local terms energy: -158.542173
where:
bonds (distance) C4'-P energy: -37.521
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -36.202
Dist. restrs. and SS energy: 7.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -428.110124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.110124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.192069 (E_RNA)
where:
Base-Base interactions energy: -290.230
where: short stacking energy: -132.061
Base-Backbone interact. energy: -0.986
local terms energy: -151.975634
where:
bonds (distance) C4'-P energy: -19.019
bonds (distance) P-C4' energy: -36.047
flat angles C4'-P-C4' energy: -33.703
flat angles P-C4'-P energy: -17.327
tors. eta vs tors. theta energy: -45.880
Dist. restrs. and SS energy: 15.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -318.679679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.679679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.813920 (E_RNA)
where:
Base-Base interactions energy: -207.505
where: short stacking energy: -77.790
Base-Backbone interact. energy: -1.543
local terms energy: -124.080409
where:
bonds (distance) C4'-P energy: -28.290
bonds (distance) P-C4' energy: -31.986
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -23.325
tors. eta vs tors. theta energy: -8.669
Dist. restrs. and SS energy: 14.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -298.056833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.056833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.501559 (E_RNA)
where:
Base-Base interactions energy: -186.445
where: short stacking energy: -92.204
Base-Backbone interact. energy: -2.031
local terms energy: -127.025325
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -25.872
flat angles C4'-P-C4' energy: -30.110
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -24.255
Dist. restrs. and SS energy: 17.445 (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: 4
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -184.380339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.380339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.732301 (E_RNA)
where:
Base-Base interactions energy: -98.023
where: short stacking energy: -58.942
Base-Backbone interact. energy: -1.061
local terms energy: -95.647896
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -30.736
flat angles C4'-P-C4' energy: -29.048
flat angles P-C4'-P energy: -16.919
tors. eta vs tors. theta energy: 4.330
Dist. restrs. and SS energy: 10.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -237.813197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.813197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.148984 (E_RNA)
where:
Base-Base interactions energy: -146.919
where: short stacking energy: -76.985
Base-Backbone interact. energy: 1.733
local terms energy: -101.962390
where:
bonds (distance) C4'-P energy: -22.869
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -23.717
flat angles P-C4'-P energy: -14.978
tors. eta vs tors. theta energy: -11.156
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: 10, replica: 6
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -150.858171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.858171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.935423 (E_RNA)
where:
Base-Base interactions energy: -76.979
where: short stacking energy: -62.971
Base-Backbone interact. energy: 4.064
local terms energy: -95.020981
where:
bonds (distance) C4'-P energy: -22.834
bonds (distance) P-C4' energy: -25.532
flat angles C4'-P-C4' energy: -33.349
flat angles P-C4'-P energy: -12.443
tors. eta vs tors. theta energy: -0.863
Dist. restrs. and SS energy: 17.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -523.266919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.266919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.738212 (E_RNA)
where:
Base-Base interactions energy: -355.243
where: short stacking energy: -147.208
Base-Backbone interact. energy: 1.487
local terms energy: -177.508056
where:
bonds (distance) C4'-P energy: -37.658
bonds (distance) P-C4' energy: -35.187
flat angles C4'-P-C4' energy: -33.929
flat angles P-C4'-P energy: -25.109
tors. eta vs tors. theta energy: -45.625
Dist. restrs. and SS energy: 7.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 294
Temperature: 0.950000
Total energy: -511.333039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.333039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.172596 (E_RNA)
where:
Base-Base interactions energy: -358.196
where: short stacking energy: -140.558
Base-Backbone interact. energy: -1.591
local terms energy: -164.385455
where:
bonds (distance) C4'-P energy: -31.119
bonds (distance) P-C4' energy: -26.447
flat angles C4'-P-C4' energy: -36.668
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -46.153
Dist. restrs. and SS energy: 12.840 (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: 10
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -466.036100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.036100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.366971 (E_RNA)
where:
Base-Base interactions energy: -310.051
where: short stacking energy: -132.921
Base-Backbone interact. energy: 0.098
local terms energy: -173.413641
where:
bonds (distance) C4'-P energy: -36.350
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -38.102
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -44.088
Dist. restrs. and SS energy: 17.331 (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: 1
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -458.736767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.736767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.789348 (E_RNA)
where:
Base-Base interactions energy: -317.502
where: short stacking energy: -128.682
Base-Backbone interact. energy: -0.249
local terms energy: -148.695986
where:
bonds (distance) C4'-P energy: -33.404
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -31.005
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -34.486
Dist. restrs. and SS energy: 7.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.658 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -434.390324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.390324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.267519 (E_RNA)
where:
Base-Base interactions energy: -291.877
where: short stacking energy: -125.745
Base-Backbone interact. energy: -0.988
local terms energy: -154.402736
where:
bonds (distance) C4'-P energy: -21.034
bonds (distance) P-C4' energy: -29.854
flat angles C4'-P-C4' energy: -36.848
flat angles P-C4'-P energy: -27.840
tors. eta vs tors. theta energy: -38.827
Dist. restrs. and SS energy: 12.877 (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: 5
=====================================
Write number: 294
Temperature: 1.150000
Total energy: -301.785772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.785772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.078791 (E_RNA)
where:
Base-Base interactions energy: -207.254
where: short stacking energy: -79.854
Base-Backbone interact. energy: 4.812
local terms energy: -113.636420
where:
bonds (distance) C4'-P energy: -31.251
bonds (distance) P-C4' energy: -33.761
flat angles C4'-P-C4' energy: -27.812
flat angles P-C4'-P energy: -14.048
tors. eta vs tors. theta energy: -6.765
Dist. restrs. and SS energy: 14.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -312.604757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.604757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.176910 (E_RNA)
where:
Base-Base interactions energy: -208.498
where: short stacking energy: -107.742
Base-Backbone interact. energy: -0.512
local terms energy: -129.249102
where:
bonds (distance) C4'-P energy: -22.026
bonds (distance) P-C4' energy: -31.619
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -13.259
tors. eta vs tors. theta energy: -30.288
Dist. restrs. and SS energy: 25.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -204.481085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.481085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.282562 (E_RNA)
where:
Base-Base interactions energy: -117.674
where: short stacking energy: -66.269
Base-Backbone interact. energy: -1.207
local terms energy: -107.401523
where:
bonds (distance) C4'-P energy: -22.970
bonds (distance) P-C4' energy: -35.850
flat angles C4'-P-C4' energy: -19.762
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -6.621
Dist. restrs. and SS energy: 21.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -182.731971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.731971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.665996 (E_RNA)
where:
Base-Base interactions energy: -95.175
where: short stacking energy: -46.180
Base-Backbone interact. energy: 0.797
local terms energy: -98.288150
where:
bonds (distance) C4'-P energy: -26.689
bonds (distance) P-C4' energy: -27.756
flat angles C4'-P-C4' energy: -24.865
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: 3.967
Dist. restrs. and SS energy: 9.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -170.984179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.984179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.267201 (E_RNA)
where:
Base-Base interactions energy: -92.948
where: short stacking energy: -51.647
Base-Backbone interact. energy: -1.256
local terms energy: -91.062695
where:
bonds (distance) C4'-P energy: -24.196
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -24.266
flat angles P-C4'-P energy: -8.003
tors. eta vs tors. theta energy: -5.388
Dist. restrs. and SS energy: 14.283 (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: 2
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -511.067752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.067752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.877591 (E_RNA)
where:
Base-Base interactions energy: -345.869
where: short stacking energy: -135.273
Base-Backbone interact. energy: -2.899
local terms energy: -170.323580
where:
bonds (distance) C4'-P energy: -34.767
bonds (distance) P-C4' energy: -32.292
flat angles C4'-P-C4' energy: -37.320
flat angles P-C4'-P energy: -22.501
tors. eta vs tors. theta energy: -43.444
Dist. restrs. and SS energy: 7.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -511.151983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.151983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.641721 (E_RNA)
where:
Base-Base interactions energy: -363.793
where: short stacking energy: -137.074
Base-Backbone interact. energy: -3.168
local terms energy: -157.681126
where:
bonds (distance) C4'-P energy: -32.575
bonds (distance) P-C4' energy: -33.202
flat angles C4'-P-C4' energy: -34.109
flat angles P-C4'-P energy: -19.600
tors. eta vs tors. theta energy: -38.195
Dist. restrs. and SS energy: 13.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -463.085194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.085194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.206522 (E_RNA)
where:
Base-Base interactions energy: -316.063
where: short stacking energy: -134.471
Base-Backbone interact. energy: -1.617
local terms energy: -160.526734
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -36.575
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -40.149
Dist. restrs. and SS energy: 15.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -426.394930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.394930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.913775 (E_RNA)
where:
Base-Base interactions energy: -280.855
where: short stacking energy: -128.378
Base-Backbone interact. energy: -1.004
local terms energy: -158.054669
where:
bonds (distance) C4'-P energy: -32.054
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -31.933
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -42.386
Dist. restrs. and SS energy: 13.519 (S_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: 295
Temperature: 1.100000
Total energy: -428.788170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.788170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.349759 (E_RNA)
where:
Base-Base interactions energy: -278.045
where: short stacking energy: -106.815
Base-Backbone interact. energy: -1.105
local terms energy: -160.199193
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -35.111
flat angles C4'-P-C4' energy: -33.681
flat angles P-C4'-P energy: -26.557
tors. eta vs tors. theta energy: -35.203
Dist. restrs. and SS energy: 10.562 (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: 7
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -330.119729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.119729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.937728 (E_RNA)
where:
Base-Base interactions energy: -216.234
where: short stacking energy: -100.281
Base-Backbone interact. energy: 0.111
local terms energy: -128.815221
where:
bonds (distance) C4'-P energy: -29.800
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -16.405
tors. eta vs tors. theta energy: -20.620
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: 7, replica: 5
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -319.092553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.092553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.199048 (E_RNA)
where:
Base-Base interactions energy: -213.119
where: short stacking energy: -93.694
Base-Backbone interact. energy: 1.334
local terms energy: -126.413312
where:
bonds (distance) C4'-P energy: -26.231
bonds (distance) P-C4' energy: -37.670
flat angles C4'-P-C4' energy: -29.648
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -14.160
Dist. restrs. and SS energy: 19.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -153.714882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.714882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.024615 (E_RNA)
where:
Base-Base interactions energy: -68.587
where: short stacking energy: -34.259
Base-Backbone interact. energy: -1.520
local terms energy: -93.917195
where:
bonds (distance) C4'-P energy: -26.927
bonds (distance) P-C4' energy: -32.129
flat angles C4'-P-C4' energy: -25.440
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: 11.978
Dist. restrs. and SS energy: 10.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -171.894820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.894820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.088272 (E_RNA)
where:
Base-Base interactions energy: -86.565
where: short stacking energy: -56.881
Base-Backbone interact. energy: -0.264
local terms energy: -98.258617
where:
bonds (distance) C4'-P energy: -15.588
bonds (distance) P-C4' energy: -33.916
flat angles C4'-P-C4' energy: -33.031
flat angles P-C4'-P energy: -11.610
tors. eta vs tors. theta energy: -4.113
Dist. restrs. and SS energy: 13.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -137.969146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.969146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.983967 (E_RNA)
where:
Base-Base interactions energy: -60.512
where: short stacking energy: -36.285
Base-Backbone interact. energy: -0.642
local terms energy: -95.382529
where:
bonds (distance) C4'-P energy: -24.075
bonds (distance) P-C4' energy: -36.868
flat angles C4'-P-C4' energy: -28.286
flat angles P-C4'-P energy: -8.746
tors. eta vs tors. theta energy: 2.594
Dist. restrs. and SS energy: 18.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.552 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -517.497052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.497052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.872810 (E_RNA)
where:
Base-Base interactions energy: -361.494
where: short stacking energy: -151.051
Base-Backbone interact. energy: -0.498
local terms energy: -164.687403
where:
bonds (distance) C4'-P energy: -24.698
bonds (distance) P-C4' energy: -34.343
flat angles C4'-P-C4' energy: -33.762
flat angles P-C4'-P energy: -22.945
tors. eta vs tors. theta energy: -48.940
Dist. restrs. and SS energy: 8.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 296
Temperature: 0.950000
Total energy: -509.813546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.813546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.688819 (E_RNA)
where:
Base-Base interactions energy: -350.387
where: short stacking energy: -146.475
Base-Backbone interact. energy: -1.491
local terms energy: -170.810383
where:
bonds (distance) C4'-P energy: -32.853
bonds (distance) P-C4' energy: -30.233
flat angles C4'-P-C4' energy: -39.146
flat angles P-C4'-P energy: -22.966
tors. eta vs tors. theta energy: -45.613
Dist. restrs. and SS energy: 12.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -453.419675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.419675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.236585 (E_RNA)
where:
Base-Base interactions energy: -314.967
where: short stacking energy: -140.188
Base-Backbone interact. energy: 0.652
local terms energy: -153.921473
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -37.300
flat angles C4'-P-C4' energy: -31.952
flat angles P-C4'-P energy: -20.478
tors. eta vs tors. theta energy: -37.617
Dist. restrs. and SS energy: 14.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -448.302546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.302546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.337614 (E_RNA)
where:
Base-Base interactions energy: -292.627
where: short stacking energy: -121.635
Base-Backbone interact. energy: -1.464
local terms energy: -165.613922
where:
bonds (distance) C4'-P energy: -36.406
bonds (distance) P-C4' energy: -32.249
flat angles C4'-P-C4' energy: -35.152
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -40.734
Dist. restrs. and SS energy: 11.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.367 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -430.172343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.172343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.858056 (E_RNA)
where:
Base-Base interactions energy: -293.637
where: short stacking energy: -126.305
Base-Backbone interact. energy: 4.601
local terms energy: -146.822608
where:
bonds (distance) C4'-P energy: -20.410
bonds (distance) P-C4' energy: -30.823
flat angles C4'-P-C4' energy: -35.493
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -36.608
Dist. restrs. and SS energy: 5.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -279.374672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.374672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.798193 (E_RNA)
where:
Base-Base interactions energy: -165.329
where: short stacking energy: -72.388
Base-Backbone interact. energy: -0.056
local terms energy: -127.412505
where:
bonds (distance) C4'-P energy: -35.489
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -13.475
tors. eta vs tors. theta energy: -16.966
Dist. restrs. and SS energy: 13.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 296
Temperature: 1.200000
Total energy: -310.654439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.654439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.508506 (E_RNA)
where:
Base-Base interactions energy: -213.254
where: short stacking energy: -79.734
Base-Backbone interact. energy: -1.984
local terms energy: -109.270193
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -29.614
flat angles C4'-P-C4' energy: -29.274
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: -14.219
Dist. restrs. and SS energy: 13.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -158.454407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.454407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.897042 (E_RNA)
where:
Base-Base interactions energy: -62.641
where: short stacking energy: -35.426
Base-Backbone interact. energy: -1.207
local terms energy: -108.048972
where:
bonds (distance) C4'-P energy: -22.325
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -34.196
flat angles P-C4'-P energy: -24.399
tors. eta vs tors. theta energy: 5.774
Dist. restrs. and SS energy: 13.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -249.982989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.982989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.141724 (E_RNA)
where:
Base-Base interactions energy: -154.364
where: short stacking energy: -70.062
Base-Backbone interact. energy: 1.926
local terms energy: -113.762279
where:
bonds (distance) C4'-P energy: -30.110
bonds (distance) P-C4' energy: -33.909
flat angles C4'-P-C4' energy: -19.430
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -8.658
Dist. restrs. and SS energy: 16.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -153.151365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.151365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.559010 (E_RNA)
where:
Base-Base interactions energy: -68.936
where: short stacking energy: -43.199
Base-Backbone interact. energy: 1.052
local terms energy: -101.675229
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -31.342
flat angles P-C4'-P energy: -13.673
tors. eta vs tors. theta energy: 0.925
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: 1, replica: 2
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -532.324653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.324653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.783890 (E_RNA)
where:
Base-Base interactions energy: -358.741
where: short stacking energy: -148.448
Base-Backbone interact. energy: -0.523
local terms energy: -183.669524
where:
bonds (distance) C4'-P energy: -38.930
bonds (distance) P-C4' energy: -39.715
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -24.819
tors. eta vs tors. theta energy: -43.308
Dist. restrs. and SS energy: 10.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -448.415258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.415258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.159399 (E_RNA)
where:
Base-Base interactions energy: -314.968
where: short stacking energy: -124.429
Base-Backbone interact. energy: 2.377
local terms energy: -154.568401
where:
bonds (distance) C4'-P energy: -28.931
bonds (distance) P-C4' energy: -36.623
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -20.733
tors. eta vs tors. theta energy: -32.416
Dist. restrs. and SS energy: 18.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -520.770731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.770731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.060811 (E_RNA)
where:
Base-Base interactions energy: -344.087
where: short stacking energy: -147.682
Base-Backbone interact. energy: -3.034
local terms energy: -182.939548
where:
bonds (distance) C4'-P energy: -33.504
bonds (distance) P-C4' energy: -38.183
flat angles C4'-P-C4' energy: -38.432
flat angles P-C4'-P energy: -26.196
tors. eta vs tors. theta energy: -46.626
Dist. restrs. and SS energy: 9.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -445.922219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.922219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.071437 (E_RNA)
where:
Base-Base interactions energy: -317.757
where: short stacking energy: -137.124
Base-Backbone interact. energy: 0.959
local terms energy: -142.273118
where:
bonds (distance) C4'-P energy: -27.946
bonds (distance) P-C4' energy: -17.325
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -43.134
Dist. restrs. and SS energy: 13.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -442.147850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.147850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.237756 (E_RNA)
where:
Base-Base interactions energy: -309.788
where: short stacking energy: -128.305
Base-Backbone interact. energy: -1.524
local terms energy: -138.925857
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -23.753
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -40.041
Dist. restrs. and SS energy: 8.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -328.783319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.783319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.291361 (E_RNA)
where:
Base-Base interactions energy: -217.416
where: short stacking energy: -69.074
Base-Backbone interact. energy: -0.901
local terms energy: -124.973899
where:
bonds (distance) C4'-P energy: -25.193
bonds (distance) P-C4' energy: -35.063
flat angles C4'-P-C4' energy: -35.324
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -15.227
Dist. restrs. and SS energy: 14.508 (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: 7
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -320.313447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.313447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.115082 (E_RNA)
where:
Base-Base interactions energy: -211.682
where: short stacking energy: -90.999
Base-Backbone interact. energy: 0.560
local terms energy: -131.993511
where:
bonds (distance) C4'-P energy: -31.687
bonds (distance) P-C4' energy: -35.860
flat angles C4'-P-C4' energy: -28.875
flat angles P-C4'-P energy: -13.371
tors. eta vs tors. theta energy: -22.201
Dist. restrs. and SS energy: 22.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -207.760432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.760432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.799870 (E_RNA)
where:
Base-Base interactions energy: -121.936
where: short stacking energy: -58.329
Base-Backbone interact. energy: -0.809
local terms energy: -99.055284
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -26.636
flat angles C4'-P-C4' energy: -28.956
flat angles P-C4'-P energy: -7.984
tors. eta vs tors. theta energy: -5.847
Dist. restrs. and SS energy: 14.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -148.094055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.094055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.192980 (E_RNA)
where:
Base-Base interactions energy: -73.933
where: short stacking energy: -40.088
Base-Backbone interact. energy: 1.189
local terms energy: -96.448480
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -33.385
flat angles C4'-P-C4' energy: -28.753
flat angles P-C4'-P energy: -12.685
tors. eta vs tors. theta energy: 4.687
Dist. restrs. and SS energy: 21.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -202.821389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.821389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.783542 (E_RNA)
where:
Base-Base interactions energy: -117.651
where: short stacking energy: -37.530
Base-Backbone interact. energy: 2.046
local terms energy: -96.178365
where:
bonds (distance) C4'-P energy: -26.751
bonds (distance) P-C4' energy: -31.117
flat angles C4'-P-C4' energy: -24.739
flat angles P-C4'-P energy: -17.242
tors. eta vs tors. theta energy: 3.671
Dist. restrs. and SS energy: 8.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -517.131340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.131340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.498234 (E_RNA)
where:
Base-Base interactions energy: -347.216
where: short stacking energy: -143.202
Base-Backbone interact. energy: -1.417
local terms energy: -176.864740
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -39.732
flat angles C4'-P-C4' energy: -35.651
flat angles P-C4'-P energy: -25.269
tors. eta vs tors. theta energy: -43.863
Dist. restrs. and SS energy: 8.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -457.157554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.157554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.397763 (E_RNA)
where:
Base-Base interactions energy: -310.086
where: short stacking energy: -116.924
Base-Backbone interact. energy: -2.254
local terms energy: -162.058115
where:
bonds (distance) C4'-P energy: -36.930
bonds (distance) P-C4' energy: -33.785
flat angles C4'-P-C4' energy: -37.543
flat angles P-C4'-P energy: -24.897
tors. eta vs tors. theta energy: -28.903
Dist. restrs. and SS energy: 17.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -505.794035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.794035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.455668 (E_RNA)
where:
Base-Base interactions energy: -353.826
where: short stacking energy: -141.931
Base-Backbone interact. energy: -1.774
local terms energy: -164.855455
where:
bonds (distance) C4'-P energy: -31.227
bonds (distance) P-C4' energy: -32.255
flat angles C4'-P-C4' energy: -29.766
flat angles P-C4'-P energy: -28.803
tors. eta vs tors. theta energy: -42.805
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: 4, replica: 9
=====================================
Write number: 298
Temperature: 1.050000
Total energy: -456.415622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.415622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.261258 (E_RNA)
where:
Base-Base interactions energy: -305.242
where: short stacking energy: -132.730
Base-Backbone interact. energy: 0.165
local terms energy: -164.184268
where:
bonds (distance) C4'-P energy: -31.986
bonds (distance) P-C4' energy: -26.739
flat angles C4'-P-C4' energy: -37.999
flat angles P-C4'-P energy: -24.630
tors. eta vs tors. theta energy: -42.830
Dist. restrs. and SS energy: 12.846 (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: 1
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -458.130581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.130581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.085401 (E_RNA)
where:
Base-Base interactions energy: -308.147
where: short stacking energy: -124.829
Base-Backbone interact. energy: -1.817
local terms energy: -154.121119
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -34.361
flat angles C4'-P-C4' energy: -33.306
flat angles P-C4'-P energy: -21.224
tors. eta vs tors. theta energy: -38.112
Dist. restrs. and SS energy: 5.955 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -350.004704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.004704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.876015 (E_RNA)
where:
Base-Base interactions energy: -234.432
where: short stacking energy: -83.494
Base-Backbone interact. energy: 1.727
local terms energy: -127.170415
where:
bonds (distance) C4'-P energy: -34.179
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -14.894
tors. eta vs tors. theta energy: -16.012
Dist. restrs. and SS energy: 9.871 (S_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: 298
Temperature: 1.200000
Total energy: -342.471392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.471392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.960199 (E_RNA)
where:
Base-Base interactions energy: -219.938
where: short stacking energy: -96.222
Base-Backbone interact. energy: -0.597
local terms energy: -146.425274
where:
bonds (distance) C4'-P energy: -30.685
bonds (distance) P-C4' energy: -35.238
flat angles C4'-P-C4' energy: -30.446
flat angles P-C4'-P energy: -21.274
tors. eta vs tors. theta energy: -28.782
Dist. restrs. and SS energy: 24.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -211.751649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.751649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.127593 (E_RNA)
where:
Base-Base interactions energy: -108.477
where: short stacking energy: -62.990
Base-Backbone interact. energy: -2.275
local terms energy: -115.376088
where:
bonds (distance) C4'-P energy: -33.200
bonds (distance) P-C4' energy: -19.656
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -17.308
tors. eta vs tors. theta energy: -12.283
Dist. restrs. and SS energy: 14.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -207.575423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.575423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.291164 (E_RNA)
where:
Base-Base interactions energy: -120.371
where: short stacking energy: -62.032
Base-Backbone interact. energy: -1.464
local terms energy: -103.456563
where:
bonds (distance) C4'-P energy: -20.179
bonds (distance) P-C4' energy: -31.966
flat angles C4'-P-C4' energy: -22.169
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -12.889
Dist. restrs. and SS energy: 17.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 298
Temperature: 1.350000
Total energy: -149.484941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.484941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.929681 (E_RNA)
where:
Base-Base interactions energy: -55.612
where: short stacking energy: -39.807
Base-Backbone interact. energy: -0.252
local terms energy: -101.609881
where:
bonds (distance) C4'-P energy: -29.250
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -24.702
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: -4.818
Dist. restrs. and SS energy: 7.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -518.149650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.149650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.205108 (E_RNA)
where:
Base-Base interactions energy: -360.339
where: short stacking energy: -145.002
Base-Backbone interact. energy: -0.446
local terms energy: -167.420319
where:
bonds (distance) C4'-P energy: -35.616
bonds (distance) P-C4' energy: -30.846
flat angles C4'-P-C4' energy: -32.971
flat angles P-C4'-P energy: -24.400
tors. eta vs tors. theta energy: -43.587
Dist. restrs. and SS energy: 10.055 (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: 3
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -539.081827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.081827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.731533 (E_RNA)
where:
Base-Base interactions energy: -380.188
where: short stacking energy: -154.866
Base-Backbone interact. energy: 0.269
local terms energy: -170.812964
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -32.674
flat angles C4'-P-C4' energy: -39.318
flat angles P-C4'-P energy: -25.303
tors. eta vs tors. theta energy: -48.950
Dist. restrs. and SS energy: 11.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -464.298689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.298689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.522284 (E_RNA)
where:
Base-Base interactions energy: -329.517
where: short stacking energy: -124.863
Base-Backbone interact. energy: -1.117
local terms energy: -153.006643
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -31.124
flat angles C4'-P-C4' energy: -30.991
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -39.282
Dist. restrs. and SS energy: 19.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 299
Temperature: 1.050000
Total energy: -431.783233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.783233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.663216 (E_RNA)
where:
Base-Base interactions energy: -293.146
where: short stacking energy: -126.888
Base-Backbone interact. energy: -0.659
local terms energy: -151.858336
where:
bonds (distance) C4'-P energy: -32.862
bonds (distance) P-C4' energy: -25.111
flat angles C4'-P-C4' energy: -31.313
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -41.577
Dist. restrs. and SS energy: 13.880 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -436.581962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.581962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.535252 (E_RNA)
where:
Base-Base interactions energy: -293.839
where: short stacking energy: -120.309
Base-Backbone interact. energy: -0.556
local terms energy: -148.139769
where:
bonds (distance) C4'-P energy: -31.064
bonds (distance) P-C4' energy: -29.015
flat angles C4'-P-C4' energy: -33.227
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -33.312
Dist. restrs. and SS energy: 5.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -339.455396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.455396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.518283 (E_RNA)
where:
Base-Base interactions energy: -228.724
where: short stacking energy: -82.719
Base-Backbone interact. energy: -1.531
local terms energy: -120.263358
where:
bonds (distance) C4'-P energy: -35.607
bonds (distance) P-C4' energy: -27.187
flat angles C4'-P-C4' energy: -16.759
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -17.390
Dist. restrs. and SS energy: 11.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 299
Temperature: 1.200000
Total energy: -326.300524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.300524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.712058 (E_RNA)
where:
Base-Base interactions energy: -226.727
where: short stacking energy: -88.304
Base-Backbone interact. energy: 0.876
local terms energy: -117.860801
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -30.218
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -11.225
Dist. restrs. and SS energy: 17.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -226.281462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.281462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.767722 (E_RNA)
where:
Base-Base interactions energy: -141.089
where: short stacking energy: -56.728
Base-Backbone interact. energy: -1.067
local terms energy: -93.612582
where:
bonds (distance) C4'-P energy: -30.909
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -19.369
flat angles P-C4'-P energy: -5.468
tors. eta vs tors. theta energy: -8.685
Dist. restrs. and SS energy: 9.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -211.214337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.214337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.809163 (E_RNA)
where:
Base-Base interactions energy: -132.242
where: short stacking energy: -58.562
Base-Backbone interact. energy: -0.938
local terms energy: -91.629843
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -24.460
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -14.367
tors. eta vs tors. theta energy: -3.710
Dist. restrs. and SS energy: 13.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 299
Temperature: 1.350000
Total energy: -145.859739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.859739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.039985 (E_RNA)
where:
Base-Base interactions energy: -44.004
where: short stacking energy: -17.933
Base-Backbone interact. energy: 0.822
local terms energy: -114.335711
where:
bonds (distance) C4'-P energy: -32.949
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -26.524
flat angles P-C4'-P energy: -18.728
tors. eta vs tors. theta energy: -6.321
Dist. restrs. and SS energy: 11.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -531.779469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.779469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.454488 (E_RNA)
where:
Base-Base interactions energy: -368.367
where: short stacking energy: -151.197
Base-Backbone interact. energy: -1.549
local terms energy: -169.538925
where:
bonds (distance) C4'-P energy: -31.985
bonds (distance) P-C4' energy: -31.864
flat angles C4'-P-C4' energy: -34.627
flat angles P-C4'-P energy: -28.174
tors. eta vs tors. theta energy: -42.889
Dist. restrs. and SS energy: 7.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -489.903208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.903208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.125412 (E_RNA)
where:
Base-Base interactions energy: -336.883
where: short stacking energy: -131.051
Base-Backbone interact. energy: -2.590
local terms energy: -162.651627
where:
bonds (distance) C4'-P energy: -27.894
bonds (distance) P-C4' energy: -33.133
flat angles C4'-P-C4' energy: -36.207
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -41.173
Dist. restrs. and SS energy: 12.222 (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: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -447.785556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.785556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.400225 (E_RNA)
where:
Base-Base interactions energy: -319.143
where: short stacking energy: -122.162
Base-Backbone interact. energy: -0.228
local terms energy: -145.029039
where:
bonds (distance) C4'-P energy: -29.110
bonds (distance) P-C4' energy: -27.774
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -33.520
Dist. restrs. and SS energy: 16.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 300
Temperature: 1.050000
Total energy: -428.104716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.104716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.755407 (E_RNA)
where:
Base-Base interactions energy: -281.067
where: short stacking energy: -128.440
Base-Backbone interact. energy: -0.497
local terms energy: -161.192188
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -32.095
flat angles C4'-P-C4' energy: -32.511
flat angles P-C4'-P energy: -21.615
tors. eta vs tors. theta energy: -44.917
Dist. restrs. and SS energy: 14.651 (S_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: 300
Temperature: 1.100000
Total energy: -439.568796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.568796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.419742 (E_RNA)
where:
Base-Base interactions energy: -289.756
where: short stacking energy: -121.026
Base-Backbone interact. energy: -0.840
local terms energy: -160.824651
where:
bonds (distance) C4'-P energy: -27.087
bonds (distance) P-C4' energy: -40.760
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -25.176
tors. eta vs tors. theta energy: -39.171
Dist. restrs. and SS energy: 11.851 (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: 5
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -363.822101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.822101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.267038 (E_RNA)
where:
Base-Base interactions energy: -257.991
where: short stacking energy: -84.093
Base-Backbone interact. energy: -3.284
local terms energy: -115.992543
where:
bonds (distance) C4'-P energy: -27.456
bonds (distance) P-C4' energy: -34.996
flat angles C4'-P-C4' energy: -24.881
flat angles P-C4'-P energy: -14.495
tors. eta vs tors. theta energy: -14.164
Dist. restrs. and SS energy: 13.445 (S_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: 300
Temperature: 1.200000
Total energy: -277.977576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.977576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.288090 (E_RNA)
where:
Base-Base interactions energy: -187.003
where: short stacking energy: -85.675
Base-Backbone interact. energy: -1.046
local terms energy: -109.239093
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -19.114
flat angles C4'-P-C4' energy: -26.759
flat angles P-C4'-P energy: -13.689
tors. eta vs tors. theta energy: -18.899
Dist. restrs. and SS energy: 19.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -149.563726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.563726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.291186 (E_RNA)
where:
Base-Base interactions energy: -80.623
where: short stacking energy: -42.136
Base-Backbone interact. energy: -1.136
local terms energy: -85.532326
where:
bonds (distance) C4'-P energy: -29.512
bonds (distance) P-C4' energy: -33.783
flat angles C4'-P-C4' energy: -23.672
flat angles P-C4'-P energy: -2.535
tors. eta vs tors. theta energy: 3.969
Dist. restrs. and SS energy: 17.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -196.220805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.220805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.647310 (E_RNA)
where:
Base-Base interactions energy: -101.842
where: short stacking energy: -65.013
Base-Backbone interact. energy: -0.481
local terms energy: -110.353739
where:
bonds (distance) C4'-P energy: -28.142
bonds (distance) P-C4' energy: -24.868
flat angles C4'-P-C4' energy: -18.734
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -15.610
Dist. restrs. and SS energy: 15.427 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -189.066356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.066356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.745705 (E_RNA)
where:
Base-Base interactions energy: -102.120
where: short stacking energy: -48.438
Base-Backbone interact. energy: 0.913
local terms energy: -97.538809
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -26.764
flat angles C4'-P-C4' energy: -27.854
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: 1.504
Dist. restrs. and SS energy: 9.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -524.583188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.583188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.307343 (E_RNA)
where:
Base-Base interactions energy: -357.548
where: short stacking energy: -154.024
Base-Backbone interact. energy: -2.355
local terms energy: -173.237807
where:
bonds (distance) C4'-P energy: -30.896
bonds (distance) P-C4' energy: -36.344
flat angles C4'-P-C4' energy: -38.650
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -43.406
Dist. restrs. and SS energy: 7.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 301
Temperature: 0.950000
Total energy: -454.481823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.481823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.655295 (E_RNA)
where:
Base-Base interactions energy: -317.235
where: short stacking energy: -131.001
Base-Backbone interact. energy: -0.606
local terms energy: -153.814030
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -27.545
flat angles C4'-P-C4' energy: -37.517
flat angles P-C4'-P energy: -22.018
tors. eta vs tors. theta energy: -36.208
Dist. restrs. and SS energy: 17.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -497.547645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.547645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.307404 (E_RNA)
where:
Base-Base interactions energy: -354.115
where: short stacking energy: -141.218
Base-Backbone interact. energy: -2.417
local terms energy: -154.775222
where:
bonds (distance) C4'-P energy: -27.618
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -30.980
flat angles P-C4'-P energy: -23.876
tors. eta vs tors. theta energy: -42.021
Dist. restrs. and SS energy: 13.760 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -458.782309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.782309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.863265 (E_RNA)
where:
Base-Base interactions energy: -316.695
where: short stacking energy: -131.180
Base-Backbone interact. energy: 0.711
local terms energy: -153.879119
where:
bonds (distance) C4'-P energy: -35.671
bonds (distance) P-C4' energy: -30.767
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -14.848
tors. eta vs tors. theta energy: -38.628
Dist. restrs. and SS energy: 11.081 (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: 9
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -426.703125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.703125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.450868 (E_RNA)
where:
Base-Base interactions energy: -290.580
where: short stacking energy: -122.889
Base-Backbone interact. energy: 4.308
local terms energy: -158.992494
where:
bonds (distance) C4'-P energy: -28.498
bonds (distance) P-C4' energy: -36.956
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -23.040
tors. eta vs tors. theta energy: -38.232
Dist. restrs. and SS energy: 17.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -366.628898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.628898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.554781 (E_RNA)
where:
Base-Base interactions energy: -248.250
where: short stacking energy: -80.397
Base-Backbone interact. energy: -2.580
local terms energy: -132.724744
where:
bonds (distance) C4'-P energy: -33.928
bonds (distance) P-C4' energy: -39.266
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -16.231
tors. eta vs tors. theta energy: -10.959
Dist. restrs. and SS energy: 16.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -296.069162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.069162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.228945 (E_RNA)
where:
Base-Base interactions energy: -202.743
where: short stacking energy: -91.345
Base-Backbone interact. energy: -2.916
local terms energy: -108.570393
where:
bonds (distance) C4'-P energy: -25.203
bonds (distance) P-C4' energy: -22.340
flat angles C4'-P-C4' energy: -34.241
flat angles P-C4'-P energy: -10.898
tors. eta vs tors. theta energy: -15.888
Dist. restrs. and SS energy: 18.160 (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: 6
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -195.833617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.833617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.843696 (E_RNA)
where:
Base-Base interactions energy: -95.616
where: short stacking energy: -59.110
Base-Backbone interact. energy: 0.792
local terms energy: -111.019708
where:
bonds (distance) C4'-P energy: -30.378
bonds (distance) P-C4' energy: -31.536
flat angles C4'-P-C4' energy: -22.406
flat angles P-C4'-P energy: -17.774
tors. eta vs tors. theta energy: -8.926
Dist. restrs. and SS energy: 10.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -179.973454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.973454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.555765 (E_RNA)
where:
Base-Base interactions energy: -87.993
where: short stacking energy: -45.951
Base-Backbone interact. energy: -2.019
local terms energy: -104.543744
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -34.400
flat angles C4'-P-C4' energy: -26.188
flat angles P-C4'-P energy: -16.874
tors. eta vs tors. theta energy: -1.015
Dist. restrs. and SS energy: 14.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -159.865190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.865190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.710569 (E_RNA)
where:
Base-Base interactions energy: -74.178
where: short stacking energy: -40.570
Base-Backbone interact. energy: -1.784
local terms energy: -103.749415
where:
bonds (distance) C4'-P energy: -28.526
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -25.608
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: 3.179
Dist. restrs. and SS energy: 19.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -518.467217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.467217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.229936 (E_RNA)
where:
Base-Base interactions energy: -359.096
where: short stacking energy: -142.756
Base-Backbone interact. energy: -1.071
local terms energy: -166.004829
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -35.644
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -43.464
Dist. restrs. and SS energy: 6.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -452.035086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.035086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.348183 (E_RNA)
where:
Base-Base interactions energy: -312.502
where: short stacking energy: -122.246
Base-Backbone interact. energy: -0.621
local terms energy: -155.224420
where:
bonds (distance) C4'-P energy: -34.570
bonds (distance) P-C4' energy: -32.119
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -36.088
Dist. restrs. and SS energy: 16.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -508.341324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.341324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.503707 (E_RNA)
where:
Base-Base interactions energy: -363.597
where: short stacking energy: -147.238
Base-Backbone interact. energy: -0.743
local terms energy: -159.163253
where:
bonds (distance) C4'-P energy: -30.050
bonds (distance) P-C4' energy: -28.781
flat angles C4'-P-C4' energy: -35.043
flat angles P-C4'-P energy: -22.338
tors. eta vs tors. theta energy: -42.950
Dist. restrs. and SS energy: 15.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -447.267917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.267917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.910612 (E_RNA)
where:
Base-Base interactions energy: -304.342
where: short stacking energy: -119.435
Base-Backbone interact. energy: -1.243
local terms energy: -152.325681
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -32.127
flat angles C4'-P-C4' energy: -36.067
flat angles P-C4'-P energy: -21.424
tors. eta vs tors. theta energy: -31.735
Dist. restrs. and SS energy: 10.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 302
Temperature: 1.100000
Total energy: -437.773008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.773008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.997468 (E_RNA)
where:
Base-Base interactions energy: -301.148
where: short stacking energy: -134.824
Base-Backbone interact. energy: -0.321
local terms energy: -153.413565
where:
bonds (distance) C4'-P energy: -27.061
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -39.875
flat angles P-C4'-P energy: -14.959
tors. eta vs tors. theta energy: -42.400
Dist. restrs. and SS energy: 15.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.886 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -357.414491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.414491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.294758 (E_RNA)
where:
Base-Base interactions energy: -258.944
where: short stacking energy: -98.851
Base-Backbone interact. energy: -1.975
local terms energy: -118.375449
where:
bonds (distance) C4'-P energy: -26.046
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -31.645
flat angles P-C4'-P energy: -13.265
tors. eta vs tors. theta energy: -16.362
Dist. restrs. and SS energy: 21.880 (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: 7
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -304.418162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.418162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.798680 (E_RNA)
where:
Base-Base interactions energy: -199.607
where: short stacking energy: -101.407
Base-Backbone interact. energy: 1.685
local terms energy: -124.876376
where:
bonds (distance) C4'-P energy: -20.006
bonds (distance) P-C4' energy: -32.302
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -19.821
tors. eta vs tors. theta energy: -24.464
Dist. restrs. and SS energy: 18.381 (S_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: 302
Temperature: 1.250000
Total energy: -216.294276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.294276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.587340 (E_RNA)
where:
Base-Base interactions energy: -118.481
where: short stacking energy: -57.435
Base-Backbone interact. energy: -0.612
local terms energy: -116.494889
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -28.472
flat angles P-C4'-P energy: -14.869
tors. eta vs tors. theta energy: -11.176
Dist. restrs. and SS energy: 19.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -190.003797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.003797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.908444 (E_RNA)
where:
Base-Base interactions energy: -104.776
where: short stacking energy: -52.613
Base-Backbone interact. energy: 0.490
local terms energy: -102.622236
where:
bonds (distance) C4'-P energy: -23.732
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -25.273
flat angles P-C4'-P energy: -14.503
tors. eta vs tors. theta energy: -9.953
Dist. restrs. and SS energy: 16.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -148.930172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.930172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.952509 (E_RNA)
where:
Base-Base interactions energy: -74.578
where: short stacking energy: -44.384
Base-Backbone interact. energy: 0.092
local terms energy: -93.466464
where:
bonds (distance) C4'-P energy: -31.211
bonds (distance) P-C4' energy: -30.507
flat angles C4'-P-C4' energy: -16.992
flat angles P-C4'-P energy: -13.946
tors. eta vs tors. theta energy: -0.809
Dist. restrs. and SS energy: 19.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -505.446540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.446540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.640264 (E_RNA)
where:
Base-Base interactions energy: -347.328
where: short stacking energy: -152.027
Base-Backbone interact. energy: 1.196
local terms energy: -167.507815
where:
bonds (distance) C4'-P energy: -33.183
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -30.610
tors. eta vs tors. theta energy: -44.241
Dist. restrs. and SS energy: 8.194 (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: 3
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -529.369997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.369997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.087890 (E_RNA)
where:
Base-Base interactions energy: -377.779
where: short stacking energy: -147.824
Base-Backbone interact. energy: -1.015
local terms energy: -165.293232
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -34.013
flat angles C4'-P-C4' energy: -34.368
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 14.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -466.917135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.917135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.080022 (E_RNA)
where:
Base-Base interactions energy: -303.432
where: short stacking energy: -138.141
Base-Backbone interact. energy: -0.799
local terms energy: -178.848567
where:
bonds (distance) C4'-P energy: -35.748
bonds (distance) P-C4' energy: -38.505
flat angles C4'-P-C4' energy: -32.611
flat angles P-C4'-P energy: -28.516
tors. eta vs tors. theta energy: -43.470
Dist. restrs. and SS energy: 16.163 (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: 9
=====================================
Write number: 303
Temperature: 1.050000
Total energy: -453.937815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.937815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.033545 (E_RNA)
where:
Base-Base interactions energy: -306.620
where: short stacking energy: -121.356
Base-Backbone interact. energy: -0.322
local terms energy: -160.705934
where:
bonds (distance) C4'-P energy: -28.263
bonds (distance) P-C4' energy: -35.216
flat angles C4'-P-C4' energy: -39.158
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -38.592
Dist. restrs. and SS energy: 13.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -434.124352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.621988 (E_RNA)
where:
Base-Base interactions energy: -289.181
where: short stacking energy: -113.463
Base-Backbone interact. energy: 0.086
local terms energy: -151.526946
where:
bonds (distance) C4'-P energy: -26.185
bonds (distance) P-C4' energy: -35.206
flat angles C4'-P-C4' energy: -35.035
flat angles P-C4'-P energy: -27.483
tors. eta vs tors. theta energy: -27.618
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: 6, replica: 5
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -378.017321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.017321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.782134 (E_RNA)
where:
Base-Base interactions energy: -275.341
where: short stacking energy: -95.419
Base-Backbone interact. energy: -0.747
local terms energy: -115.694262
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -23.665
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -19.586
tors. eta vs tors. theta energy: -13.402
Dist. restrs. and SS energy: 13.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 303
Temperature: 1.200000
Total energy: -290.894343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.894343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.904825 (E_RNA)
where:
Base-Base interactions energy: -189.193
where: short stacking energy: -82.021
Base-Backbone interact. energy: -0.531
local terms energy: -122.456631
where:
bonds (distance) C4'-P energy: -28.472
bonds (distance) P-C4' energy: -30.773
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -16.449
tors. eta vs tors. theta energy: -19.079
Dist. restrs. and SS energy: 21.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -218.138716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.138716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.188640 (E_RNA)
where:
Base-Base interactions energy: -121.767
where: short stacking energy: -59.324
Base-Backbone interact. energy: -1.836
local terms energy: -107.904112
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -31.739
flat angles C4'-P-C4' energy: -30.883
flat angles P-C4'-P energy: -9.547
tors. eta vs tors. theta energy: -7.730
Dist. restrs. and SS energy: 12.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -146.367454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.367454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.790113 (E_RNA)
where:
Base-Base interactions energy: -55.926
where: short stacking energy: -43.547
Base-Backbone interact. energy: 0.777
local terms energy: -109.640507
where:
bonds (distance) C4'-P energy: -31.092
bonds (distance) P-C4' energy: -33.517
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -0.957
Dist. restrs. and SS energy: 18.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 303
Temperature: 1.350000
Total energy: -148.656572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.656572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.592940 (E_RNA)
where:
Base-Base interactions energy: -59.384
where: short stacking energy: -42.817
Base-Backbone interact. energy: -2.281
local terms energy: -101.927641
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -30.020
flat angles C4'-P-C4' energy: -23.633
flat angles P-C4'-P energy: -19.225
tors. eta vs tors. theta energy: -1.356
Dist. restrs. and SS energy: 14.936 (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: 3
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -551.999749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.999749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.325841 (E_RNA)
where:
Base-Base interactions energy: -383.746
where: short stacking energy: -155.266
Base-Backbone interact. energy: -1.129
local terms energy: -178.451746
where:
bonds (distance) C4'-P energy: -38.293
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -25.619
tors. eta vs tors. theta energy: -48.795
Dist. restrs. and SS energy: 11.326 (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: 2
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -511.967104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.967104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.671484 (E_RNA)
where:
Base-Base interactions energy: -350.587
where: short stacking energy: -143.615
Base-Backbone interact. energy: 2.244
local terms energy: -171.328885
where:
bonds (distance) C4'-P energy: -35.083
bonds (distance) P-C4' energy: -35.054
flat angles C4'-P-C4' energy: -35.654
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 7.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -466.976517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.976517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.771215 (E_RNA)
where:
Base-Base interactions energy: -317.778
where: short stacking energy: -138.443
Base-Backbone interact. energy: -0.894
local terms energy: -164.098520
where:
bonds (distance) C4'-P energy: -29.960
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -29.450
flat angles P-C4'-P energy: -27.835
tors. eta vs tors. theta energy: -47.040
Dist. restrs. and SS energy: 15.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -435.935616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.935616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.343976 (E_RNA)
where:
Base-Base interactions energy: -299.157
where: short stacking energy: -121.061
Base-Backbone interact. energy: -1.291
local terms energy: -147.408993
where:
bonds (distance) C4'-P energy: -22.483
bonds (distance) P-C4' energy: -38.747
flat angles C4'-P-C4' energy: -28.059
flat angles P-C4'-P energy: -20.260
tors. eta vs tors. theta energy: -37.860
Dist. restrs. and SS energy: 11.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.513 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -438.714228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.714228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.402325 (E_RNA)
where:
Base-Base interactions energy: -302.908
where: short stacking energy: -132.370
Base-Backbone interact. energy: -0.180
local terms energy: -143.314526
where:
bonds (distance) C4'-P energy: -24.936
bonds (distance) P-C4' energy: -33.005
flat angles C4'-P-C4' energy: -30.870
flat angles P-C4'-P energy: -20.989
tors. eta vs tors. theta energy: -33.515
Dist. restrs. and SS energy: 7.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -348.675753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.675753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.862320 (E_RNA)
where:
Base-Base interactions energy: -247.785
where: short stacking energy: -91.301
Base-Backbone interact. energy: -0.030
local terms energy: -119.046835
where:
bonds (distance) C4'-P energy: -24.058
bonds (distance) P-C4' energy: -29.711
flat angles C4'-P-C4' energy: -28.965
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -16.362
Dist. restrs. and SS energy: 18.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -281.233010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.233010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.036834 (E_RNA)
where:
Base-Base interactions energy: -175.973
where: short stacking energy: -80.902
Base-Backbone interact. energy: 0.776
local terms energy: -122.875677
where:
bonds (distance) C4'-P energy: -32.297
bonds (distance) P-C4' energy: -28.182
flat angles C4'-P-C4' energy: -31.460
flat angles P-C4'-P energy: -21.570
tors. eta vs tors. theta energy: -9.368
Dist. restrs. and SS energy: 16.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -233.432951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.432951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.450231 (E_RNA)
where:
Base-Base interactions energy: -151.780
where: short stacking energy: -70.798
Base-Backbone interact. energy: 0.531
local terms energy: -105.200836
where:
bonds (distance) C4'-P energy: -28.017
bonds (distance) P-C4' energy: -31.975
flat angles C4'-P-C4' energy: -16.649
flat angles P-C4'-P energy: -16.917
tors. eta vs tors. theta energy: -11.643
Dist. restrs. and SS energy: 23.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -165.396215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.396215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.590533 (E_RNA)
where:
Base-Base interactions energy: -86.557
where: short stacking energy: -44.535
Base-Backbone interact. energy: 0.481
local terms energy: -96.514673
where:
bonds (distance) C4'-P energy: -17.140
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -21.946
flat angles P-C4'-P energy: -19.672
tors. eta vs tors. theta energy: -3.515
Dist. restrs. and SS energy: 17.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 304
Temperature: 1.350000
Total energy: -146.756811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.756811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.115010 (E_RNA)
where:
Base-Base interactions energy: -73.179
where: short stacking energy: -45.965
Base-Backbone interact. energy: -0.622
local terms energy: -87.314019
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -18.960
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -16.871
tors. eta vs tors. theta energy: 8.562
Dist. restrs. and SS energy: 14.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -544.915585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.915585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.751620 (E_RNA)
where:
Base-Base interactions energy: -374.505
where: short stacking energy: -150.636
Base-Backbone interact. energy: -2.324
local terms energy: -181.922567
where:
bonds (distance) C4'-P energy: -36.975
bonds (distance) P-C4' energy: -34.951
flat angles C4'-P-C4' energy: -33.622
flat angles P-C4'-P energy: -28.360
tors. eta vs tors. theta energy: -48.015
Dist. restrs. and SS energy: 13.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 305
Temperature: 0.950000
Total energy: -490.217158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.217158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.934839 (E_RNA)
where:
Base-Base interactions energy: -336.459
where: short stacking energy: -137.203
Base-Backbone interact. energy: 2.599
local terms energy: -167.153279
where:
bonds (distance) C4'-P energy: -36.372
bonds (distance) P-C4' energy: -32.227
flat angles C4'-P-C4' energy: -37.515
flat angles P-C4'-P energy: -23.318
tors. eta vs tors. theta energy: -37.721
Dist. restrs. and SS energy: 10.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 305
Temperature: 1.000000
Total energy: -474.615536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.615536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.971918 (E_RNA)
where:
Base-Base interactions energy: -328.276
where: short stacking energy: -146.558
Base-Backbone interact. energy: -0.330
local terms energy: -160.366155
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -27.828
flat angles C4'-P-C4' energy: -35.276
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -47.332
Dist. restrs. and SS energy: 14.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -461.157331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.157331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.642566 (E_RNA)
where:
Base-Base interactions energy: -324.675
where: short stacking energy: -124.905
Base-Backbone interact. energy: -2.074
local terms energy: -139.893262
where:
bonds (distance) C4'-P energy: -23.267
bonds (distance) P-C4' energy: -28.988
flat angles C4'-P-C4' energy: -34.512
flat angles P-C4'-P energy: -20.381
tors. eta vs tors. theta energy: -32.744
Dist. restrs. and SS energy: 5.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -421.940876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.940876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.698524 (E_RNA)
where:
Base-Base interactions energy: -285.072
where: short stacking energy: -121.873
Base-Backbone interact. energy: 0.504
local terms energy: -152.937885
where:
bonds (distance) C4'-P energy: -33.850
bonds (distance) P-C4' energy: -34.852
flat angles C4'-P-C4' energy: -29.869
flat angles P-C4'-P energy: -17.753
tors. eta vs tors. theta energy: -36.614
Dist. restrs. and SS energy: 14.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -312.301208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.301208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.779010 (E_RNA)
where:
Base-Base interactions energy: -207.380
where: short stacking energy: -97.829
Base-Backbone interact. energy: 0.872
local terms energy: -122.270724
where:
bonds (distance) C4'-P energy: -21.417
bonds (distance) P-C4' energy: -28.751
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -17.061
tors. eta vs tors. theta energy: -23.748
Dist. restrs. and SS energy: 16.478 (S_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: 305
Temperature: 1.200000
Total energy: -346.445712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.445712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.152486 (E_RNA)
where:
Base-Base interactions energy: -244.562
where: short stacking energy: -83.478
Base-Backbone interact. energy: -1.327
local terms energy: -115.263877
where:
bonds (distance) C4'-P energy: -26.186
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -26.036
flat angles P-C4'-P energy: -13.739
tors. eta vs tors. theta energy: -16.550
Dist. restrs. and SS energy: 14.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -265.665194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.665194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.520551 (E_RNA)
where:
Base-Base interactions energy: -161.389
where: short stacking energy: -71.185
Base-Backbone interact. energy: -0.849
local terms energy: -119.618344
where:
bonds (distance) C4'-P energy: -29.266
bonds (distance) P-C4' energy: -33.589
flat angles C4'-P-C4' energy: -34.332
flat angles P-C4'-P energy: -14.135
tors. eta vs tors. theta energy: -8.297
Dist. restrs. and SS energy: 15.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -175.575103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.575103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.235556 (E_RNA)
where:
Base-Base interactions energy: -87.017
where: short stacking energy: -48.524
Base-Backbone interact. energy: -0.518
local terms energy: -109.701294
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -29.975
flat angles C4'-P-C4' energy: -25.394
flat angles P-C4'-P energy: -18.101
tors. eta vs tors. theta energy: -6.009
Dist. restrs. and SS energy: 21.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -138.208120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.208120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.319750 (E_RNA)
where:
Base-Base interactions energy: -59.160
where: short stacking energy: -36.180
Base-Backbone interact. energy: -1.150
local terms energy: -87.010003
where:
bonds (distance) C4'-P energy: -24.495
bonds (distance) P-C4' energy: -20.731
flat angles C4'-P-C4' energy: -27.363
flat angles P-C4'-P energy: -19.526
tors. eta vs tors. theta energy: 5.104
Dist. restrs. and SS energy: 9.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -530.359448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.359448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.025417 (E_RNA)
where:
Base-Base interactions energy: -378.057
where: short stacking energy: -159.951
Base-Backbone interact. energy: -0.135
local terms energy: -159.859283
where:
bonds (distance) C4'-P energy: -26.658
bonds (distance) P-C4' energy: -29.101
flat angles C4'-P-C4' energy: -34.760
flat angles P-C4'-P energy: -27.481
tors. eta vs tors. theta energy: -41.860
Dist. restrs. and SS energy: 7.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 306
Temperature: 0.950000
Total energy: -538.032030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.032030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.758731 (E_RNA)
where:
Base-Base interactions energy: -384.191
where: short stacking energy: -152.299
Base-Backbone interact. energy: -2.829
local terms energy: -166.738598
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -27.925
flat angles C4'-P-C4' energy: -37.516
flat angles P-C4'-P energy: -25.388
tors. eta vs tors. theta energy: -43.778
Dist. restrs. and SS energy: 15.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -463.419420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.419420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.050406 (E_RNA)
where:
Base-Base interactions energy: -320.616
where: short stacking energy: -132.503
Base-Backbone interact. energy: -1.910
local terms energy: -151.523662
where:
bonds (distance) C4'-P energy: -30.469
bonds (distance) P-C4' energy: -32.585
flat angles C4'-P-C4' energy: -30.100
flat angles P-C4'-P energy: -26.370
tors. eta vs tors. theta energy: -32.000
Dist. restrs. and SS energy: 10.631 (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: 10
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -455.826261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.826261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.314322 (E_RNA)
where:
Base-Base interactions energy: -304.988
where: short stacking energy: -129.163
Base-Backbone interact. energy: 0.187
local terms energy: -164.512500
where:
bonds (distance) C4'-P energy: -35.209
bonds (distance) P-C4' energy: -35.262
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -37.357
Dist. restrs. and SS energy: 13.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -428.720987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.720987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.267286 (E_RNA)
where:
Base-Base interactions energy: -299.119
where: short stacking energy: -117.517
Base-Backbone interact. energy: -0.850
local terms energy: -147.298757
where:
bonds (distance) C4'-P energy: -26.426
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -34.603
Dist. restrs. and SS energy: 18.546 (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: 7
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -327.703487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.703487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.914023 (E_RNA)
where:
Base-Base interactions energy: -216.841
where: short stacking energy: -96.194
Base-Backbone interact. energy: -1.417
local terms energy: -127.655419
where:
bonds (distance) C4'-P energy: -26.243
bonds (distance) P-C4' energy: -29.122
flat angles C4'-P-C4' energy: -29.552
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -25.827
Dist. restrs. and SS energy: 18.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -311.047597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.047597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.599104 (E_RNA)
where:
Base-Base interactions energy: -204.529
where: short stacking energy: -75.857
Base-Backbone interact. energy: -0.880
local terms energy: -119.190657
where:
bonds (distance) C4'-P energy: -24.545
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -8.741
Dist. restrs. and SS energy: 13.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -224.571280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.571280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.503163 (E_RNA)
where:
Base-Base interactions energy: -134.661
where: short stacking energy: -59.722
Base-Backbone interact. energy: -1.165
local terms energy: -104.676528
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -30.180
flat angles C4'-P-C4' energy: -19.870
flat angles P-C4'-P energy: -17.747
tors. eta vs tors. theta energy: -9.090
Dist. restrs. and SS energy: 15.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -197.189733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.189733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.926324 (E_RNA)
where:
Base-Base interactions energy: -103.273
where: short stacking energy: -69.092
Base-Backbone interact. energy: 0.983
local terms energy: -115.635797
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -32.781
flat angles C4'-P-C4' energy: -22.420
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -14.102
Dist. restrs. and SS energy: 20.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -155.731782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.731782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.193469 (E_RNA)
where:
Base-Base interactions energy: -84.467
where: short stacking energy: -45.829
Base-Backbone interact. energy: -0.097
local terms energy: -86.629672
where:
bonds (distance) C4'-P energy: -14.543
bonds (distance) P-C4' energy: -28.809
flat angles C4'-P-C4' energy: -27.892
flat angles P-C4'-P energy: -14.605
tors. eta vs tors. theta energy: -0.780
Dist. restrs. and SS energy: 15.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -530.883405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.883405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.694532 (E_RNA)
where:
Base-Base interactions energy: -367.950
where: short stacking energy: -149.846
Base-Backbone interact. energy: -1.699
local terms energy: -170.045370
where:
bonds (distance) C4'-P energy: -37.224
bonds (distance) P-C4' energy: -36.948
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -24.572
tors. eta vs tors. theta energy: -44.154
Dist. restrs. and SS energy: 8.811 (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: 3
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -517.737185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.737185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.350766 (E_RNA)
where:
Base-Base interactions energy: -356.791
where: short stacking energy: -152.458
Base-Backbone interact. energy: -1.436
local terms energy: -173.124497
where:
bonds (distance) C4'-P energy: -39.155
bonds (distance) P-C4' energy: -38.519
flat angles C4'-P-C4' energy: -31.285
flat angles P-C4'-P energy: -20.719
tors. eta vs tors. theta energy: -43.447
Dist. restrs. and SS energy: 13.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 307
Temperature: 1.000000
Total energy: -491.676046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.676046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.075179 (E_RNA)
where:
Base-Base interactions energy: -342.947
where: short stacking energy: -139.006
Base-Backbone interact. energy: -0.696
local terms energy: -158.432471
where:
bonds (distance) C4'-P energy: -31.397
bonds (distance) P-C4' energy: -22.852
flat angles C4'-P-C4' energy: -38.077
flat angles P-C4'-P energy: -26.848
tors. eta vs tors. theta energy: -39.259
Dist. restrs. and SS energy: 10.399 (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: 10
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -452.540654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.540654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.798203 (E_RNA)
where:
Base-Base interactions energy: -309.202
where: short stacking energy: -128.298
Base-Backbone interact. energy: 0.246
local terms energy: -157.842870
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -34.449
flat angles C4'-P-C4' energy: -29.757
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: -40.438
Dist. restrs. and SS energy: 14.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -410.763535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.763535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.899367 (E_RNA)
where:
Base-Base interactions energy: -292.779
where: short stacking energy: -109.886
Base-Backbone interact. energy: 0.518
local terms energy: -137.639278
where:
bonds (distance) C4'-P energy: -33.088
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -18.397
tors. eta vs tors. theta energy: -26.723
Dist. restrs. and SS energy: 19.136 (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: 5
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -335.825820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.825820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.192454 (E_RNA)
where:
Base-Base interactions energy: -245.152
where: short stacking energy: -81.838
Base-Backbone interact. energy: -0.644
local terms energy: -107.396201
where:
bonds (distance) C4'-P energy: -22.637
bonds (distance) P-C4' energy: -32.777
flat angles C4'-P-C4' energy: -31.137
flat angles P-C4'-P energy: -12.977
tors. eta vs tors. theta energy: -7.869
Dist. restrs. and SS energy: 17.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -306.318589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.318589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.722620 (E_RNA)
where:
Base-Base interactions energy: -196.232
where: short stacking energy: -74.118
Base-Backbone interact. energy: -1.674
local terms energy: -129.062507
where:
bonds (distance) C4'-P energy: -26.870
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -31.752
flat angles P-C4'-P energy: -26.422
tors. eta vs tors. theta energy: -12.960
Dist. restrs. and SS energy: 20.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -202.447500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.447500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.488955 (E_RNA)
where:
Base-Base interactions energy: -102.125
where: short stacking energy: -62.884
Base-Backbone interact. energy: -0.679
local terms energy: -111.685379
where:
bonds (distance) C4'-P energy: -25.862
bonds (distance) P-C4' energy: -31.694
flat angles C4'-P-C4' energy: -24.131
flat angles P-C4'-P energy: -19.974
tors. eta vs tors. theta energy: -10.025
Dist. restrs. and SS energy: 12.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 307
Temperature: 1.300000
Total energy: -196.455560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.455560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.328340 (E_RNA)
where:
Base-Base interactions energy: -117.787
where: short stacking energy: -64.870
Base-Backbone interact. energy: 1.054
local terms energy: -103.595645
where:
bonds (distance) C4'-P energy: -25.678
bonds (distance) P-C4' energy: -35.534
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -13.219
tors. eta vs tors. theta energy: -3.604
Dist. restrs. and SS energy: 23.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -139.997883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.997883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.331165 (E_RNA)
where:
Base-Base interactions energy: -71.390
where: short stacking energy: -45.406
Base-Backbone interact. energy: 0.568
local terms energy: -83.509327
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -29.867
flat angles C4'-P-C4' energy: -18.162
flat angles P-C4'-P energy: -13.163
tors. eta vs tors. theta energy: 1.574
Dist. restrs. and SS energy: 14.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -528.791247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.791247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.768499 (E_RNA)
where:
Base-Base interactions energy: -358.471
where: short stacking energy: -155.360
Base-Backbone interact. energy: -1.050
local terms energy: -179.247786
where:
bonds (distance) C4'-P energy: -38.223
bonds (distance) P-C4' energy: -31.791
flat angles C4'-P-C4' energy: -33.994
flat angles P-C4'-P energy: -24.768
tors. eta vs tors. theta energy: -50.471
Dist. restrs. and SS energy: 9.977 (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: 308
Temperature: 0.950000
Total energy: -493.711330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.711330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.246133 (E_RNA)
where:
Base-Base interactions energy: -335.319
where: short stacking energy: -145.319
Base-Backbone interact. energy: -0.936
local terms energy: -163.991918
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -29.219
flat angles C4'-P-C4' energy: -36.133
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -41.109
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: 3, replica: 1
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -492.014274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.014274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.681983 (E_RNA)
where:
Base-Base interactions energy: -332.670
where: short stacking energy: -132.565
Base-Backbone interact. energy: -1.075
local terms energy: -166.937165
where:
bonds (distance) C4'-P energy: -37.147
bonds (distance) P-C4' energy: -36.937
flat angles C4'-P-C4' energy: -32.111
flat angles P-C4'-P energy: -22.634
tors. eta vs tors. theta energy: -38.108
Dist. restrs. and SS energy: 8.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -443.888109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.888109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.016094 (E_RNA)
where:
Base-Base interactions energy: -306.125
where: short stacking energy: -116.399
Base-Backbone interact. energy: -0.338
local terms energy: -154.552938
where:
bonds (distance) C4'-P energy: -28.687
bonds (distance) P-C4' energy: -38.990
flat angles C4'-P-C4' energy: -31.653
flat angles P-C4'-P energy: -24.022
tors. eta vs tors. theta energy: -31.201
Dist. restrs. and SS energy: 17.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -407.904079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.904079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.796249 (E_RNA)
where:
Base-Base interactions energy: -274.303
where: short stacking energy: -111.158
Base-Backbone interact. energy: -1.641
local terms energy: -144.851770
where:
bonds (distance) C4'-P energy: -33.499
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -26.221
flat angles P-C4'-P energy: -20.371
tors. eta vs tors. theta energy: -33.754
Dist. restrs. and SS energy: 12.892 (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: 5
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -364.702779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.702779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.513308 (E_RNA)
where:
Base-Base interactions energy: -257.898
where: short stacking energy: -92.740
Base-Backbone interact. energy: -1.158
local terms energy: -124.457144
where:
bonds (distance) C4'-P energy: -26.401
bonds (distance) P-C4' energy: -34.473
flat angles C4'-P-C4' energy: -34.568
flat angles P-C4'-P energy: -8.759
tors. eta vs tors. theta energy: -20.256
Dist. restrs. and SS energy: 18.811 (S_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: 308
Temperature: 1.200000
Total energy: -293.708366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.708366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.959020 (E_RNA)
where:
Base-Base interactions energy: -206.991
where: short stacking energy: -79.782
Base-Backbone interact. energy: 0.929
local terms energy: -107.489604
where:
bonds (distance) C4'-P energy: -21.839
bonds (distance) P-C4' energy: -32.070
flat angles C4'-P-C4' energy: -22.144
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: -9.976
Dist. restrs. and SS energy: 19.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.592 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -172.963866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.963866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.256348 (E_RNA)
where:
Base-Base interactions energy: -91.726
where: short stacking energy: -45.428
Base-Backbone interact. energy: -2.807
local terms energy: -89.723428
where:
bonds (distance) C4'-P energy: -30.350
bonds (distance) P-C4' energy: -19.350
flat angles C4'-P-C4' energy: -25.231
flat angles P-C4'-P energy: -12.214
tors. eta vs tors. theta energy: -2.579
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: 9, replica: 4
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -170.622415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.622415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.497859 (E_RNA)
where:
Base-Base interactions energy: -94.618
where: short stacking energy: -38.874
Base-Backbone interact. energy: 0.736
local terms energy: -92.615745
where:
bonds (distance) C4'-P energy: -25.382
bonds (distance) P-C4' energy: -29.634
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -16.321
tors. eta vs tors. theta energy: 7.127
Dist. restrs. and SS energy: 15.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -158.715875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.715875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.480851 (E_RNA)
where:
Base-Base interactions energy: -83.071
where: short stacking energy: -46.942
Base-Backbone interact. energy: -0.601
local terms energy: -85.809455
where:
bonds (distance) C4'-P energy: -23.206
bonds (distance) P-C4' energy: -24.807
flat angles C4'-P-C4' energy: -24.554
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -1.024
Dist. restrs. and SS energy: 10.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -531.140006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.140006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.794811 (E_RNA)
where:
Base-Base interactions energy: -373.869
where: short stacking energy: -156.067
Base-Backbone interact. energy: -1.036
local terms energy: -167.890023
where:
bonds (distance) C4'-P energy: -29.273
bonds (distance) P-C4' energy: -28.801
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -26.794
tors. eta vs tors. theta energy: -48.361
Dist. restrs. and SS energy: 11.655 (S_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: 309
Temperature: 0.950000
Total energy: -488.344368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.344368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.875949 (E_RNA)
where:
Base-Base interactions energy: -327.627
where: short stacking energy: -131.650
Base-Backbone interact. energy: -1.617
local terms energy: -164.631953
where:
bonds (distance) C4'-P energy: -22.102
bonds (distance) P-C4' energy: -37.077
flat angles C4'-P-C4' energy: -39.497
flat angles P-C4'-P energy: -26.529
tors. eta vs tors. theta energy: -39.426
Dist. restrs. and SS energy: 5.532 (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: 2
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -466.536938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.536938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.859112 (E_RNA)
where:
Base-Base interactions energy: -321.670
where: short stacking energy: -143.069
Base-Backbone interact. energy: -0.614
local terms energy: -153.575045
where:
bonds (distance) C4'-P energy: -26.139
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -30.933
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -41.171
Dist. restrs. and SS energy: 9.322 (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: 10
=====================================
Write number: 309
Temperature: 1.050000
Total energy: -443.858381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.858381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.461809 (E_RNA)
where:
Base-Base interactions energy: -307.881
where: short stacking energy: -110.636
Base-Backbone interact. energy: -0.492
local terms energy: -148.089463
where:
bonds (distance) C4'-P energy: -31.076
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -31.880
Dist. restrs. and SS energy: 12.603 (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: 9
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -398.462567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.462567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.189997 (E_RNA)
where:
Base-Base interactions energy: -262.535
where: short stacking energy: -116.948
Base-Backbone interact. energy: -0.846
local terms energy: -145.808671
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -36.319
flat angles C4'-P-C4' energy: -35.051
flat angles P-C4'-P energy: -15.705
tors. eta vs tors. theta energy: -33.430
Dist. restrs. and SS energy: 10.727 (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: 5
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -384.054031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.054031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.134611 (E_RNA)
where:
Base-Base interactions energy: -267.977
where: short stacking energy: -101.440
Base-Backbone interact. energy: 0.887
local terms energy: -129.044607
where:
bonds (distance) C4'-P energy: -30.105
bonds (distance) P-C4' energy: -36.242
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -14.247
tors. eta vs tors. theta energy: -20.576
Dist. restrs. and SS energy: 12.081 (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: 7
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -327.266274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.266274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.761377 (E_RNA)
where:
Base-Base interactions energy: -218.239
where: short stacking energy: -94.457
Base-Backbone interact. energy: -1.631
local terms energy: -123.891340
where:
bonds (distance) C4'-P energy: -28.110
bonds (distance) P-C4' energy: -28.984
flat angles C4'-P-C4' energy: -19.531
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -22.883
Dist. restrs. and SS energy: 16.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -209.224836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.224836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.577183 (E_RNA)
where:
Base-Base interactions energy: -111.041
where: short stacking energy: -67.123
Base-Backbone interact. energy: 0.154
local terms energy: -112.690918
where:
bonds (distance) C4'-P energy: -22.231
bonds (distance) P-C4' energy: -36.681
flat angles C4'-P-C4' energy: -25.882
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -6.695
Dist. restrs. and SS energy: 14.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -149.170289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.170289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.804804 (E_RNA)
where:
Base-Base interactions energy: -66.573
where: short stacking energy: -36.268
Base-Backbone interact. energy: -0.237
local terms energy: -99.995194
where:
bonds (distance) C4'-P energy: -30.115
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -26.732
flat angles P-C4'-P energy: -11.638
tors. eta vs tors. theta energy: 1.504
Dist. restrs. and SS energy: 17.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -157.185625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.185625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.142114 (E_RNA)
where:
Base-Base interactions energy: -87.690
where: short stacking energy: -47.291
Base-Backbone interact. energy: -0.028
local terms energy: -90.424085
where:
bonds (distance) C4'-P energy: -24.152
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -28.538
flat angles P-C4'-P energy: -12.680
tors. eta vs tors. theta energy: 5.218
Dist. restrs. and SS energy: 20.956 (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: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -507.865168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.865168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.981951 (E_RNA)
where:
Base-Base interactions energy: -346.263
where: short stacking energy: -144.686
Base-Backbone interact. energy: -0.378
local terms energy: -169.340619
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -36.546
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -41.197
Dist. restrs. and SS energy: 8.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 310
Temperature: 0.950000
Total energy: -524.286114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.286114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.862180 (E_RNA)
where:
Base-Base interactions energy: -358.599
where: short stacking energy: -152.943
Base-Backbone interact. energy: -1.431
local terms energy: -178.832735
where:
bonds (distance) C4'-P energy: -36.455
bonds (distance) P-C4' energy: -36.474
flat angles C4'-P-C4' energy: -32.461
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -50.238
Dist. restrs. and SS energy: 14.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -493.133350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.133350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.693614 (E_RNA)
where:
Base-Base interactions energy: -347.159
where: short stacking energy: -147.164
Base-Backbone interact. energy: 1.242
local terms energy: -154.776570
where:
bonds (distance) C4'-P energy: -24.574
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -36.631
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -43.666
Dist. restrs. and SS energy: 7.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -442.698218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.698218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.752128 (E_RNA)
where:
Base-Base interactions energy: -319.980
where: short stacking energy: -132.766
Base-Backbone interact. energy: -1.456
local terms energy: -140.316872
where:
bonds (distance) C4'-P energy: -30.187
bonds (distance) P-C4' energy: -29.871
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -18.686
tors. eta vs tors. theta energy: -27.179
Dist. restrs. and SS energy: 19.054 (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: 5
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -374.846293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.846293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.055620 (E_RNA)
where:
Base-Base interactions energy: -255.801
where: short stacking energy: -97.211
Base-Backbone interact. energy: -2.189
local terms energy: -131.065420
where:
bonds (distance) C4'-P energy: -24.369
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -34.570
flat angles P-C4'-P energy: -21.704
tors. eta vs tors. theta energy: -19.348
Dist. restrs. and SS energy: 14.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 310
Temperature: 1.150000
Total energy: -377.192256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.192256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.040487 (E_RNA)
where:
Base-Base interactions energy: -261.103
where: short stacking energy: -109.398
Base-Backbone interact. energy: -0.160
local terms energy: -129.313957
where:
bonds (distance) C4'-P energy: -20.524
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -35.729
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -33.040
Dist. restrs. and SS energy: 12.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -345.902157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.902157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.989834 (E_RNA)
where:
Base-Base interactions energy: -232.828
where: short stacking energy: -96.353
Base-Backbone interact. energy: 2.495
local terms energy: -136.656659
where:
bonds (distance) C4'-P energy: -32.388
bonds (distance) P-C4' energy: -31.566
flat angles C4'-P-C4' energy: -31.093
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: -24.725
Dist. restrs. and SS energy: 21.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 310
Temperature: 1.250000
Total energy: -159.615866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.615866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.944810 (E_RNA)
where:
Base-Base interactions energy: -68.974
where: short stacking energy: -40.679
Base-Backbone interact. energy: -1.823
local terms energy: -99.148314
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -33.420
flat angles C4'-P-C4' energy: -21.060
flat angles P-C4'-P energy: -21.365
tors. eta vs tors. theta energy: 8.595
Dist. restrs. and SS energy: 10.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -133.168905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.168905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.763746 (E_RNA)
where:
Base-Base interactions energy: -60.363
where: short stacking energy: -46.786
Base-Backbone interact. energy: 0.808
local terms energy: -88.208683
where:
bonds (distance) C4'-P energy: -23.257
bonds (distance) P-C4' energy: -32.904
flat angles C4'-P-C4' energy: -22.934
flat angles P-C4'-P energy: -8.834
tors. eta vs tors. theta energy: -0.280
Dist. restrs. and SS energy: 14.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -146.699453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.699453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.168267 (E_RNA)
where:
Base-Base interactions energy: -58.855
where: short stacking energy: -38.832
Base-Backbone interact. energy: 1.521
local terms energy: -100.834190
where:
bonds (distance) C4'-P energy: -25.066
bonds (distance) P-C4' energy: -34.188
flat angles C4'-P-C4' energy: -30.066
flat angles P-C4'-P energy: -14.346
tors. eta vs tors. theta energy: 2.832
Dist. restrs. and SS energy: 11.469 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -518.154724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.154724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.517193 (E_RNA)
where:
Base-Base interactions energy: -354.912
where: short stacking energy: -145.499
Base-Backbone interact. energy: -0.867
local terms energy: -169.738625
where:
bonds (distance) C4'-P energy: -33.954
bonds (distance) P-C4' energy: -29.724
flat angles C4'-P-C4' energy: -38.614
flat angles P-C4'-P energy: -25.282
tors. eta vs tors. theta energy: -42.164
Dist. restrs. and SS energy: 7.362 (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: 3
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -512.899770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.899770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.637867 (E_RNA)
where:
Base-Base interactions energy: -359.381
where: short stacking energy: -147.612
Base-Backbone interact. energy: 3.791
local terms energy: -169.048639
where:
bonds (distance) C4'-P energy: -25.645
bonds (distance) P-C4' energy: -36.984
flat angles C4'-P-C4' energy: -32.679
flat angles P-C4'-P energy: -29.141
tors. eta vs tors. theta energy: -44.599
Dist. restrs. and SS energy: 11.738 (S_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: 1.000000
Total energy: -474.860970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.860970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.278094 (E_RNA)
where:
Base-Base interactions energy: -325.118
where: short stacking energy: -149.068
Base-Backbone interact. energy: 0.216
local terms energy: -163.375942
where:
bonds (distance) C4'-P energy: -37.485
bonds (distance) P-C4' energy: -35.246
flat angles C4'-P-C4' energy: -35.383
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: -39.903
Dist. restrs. and SS energy: 13.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -399.997964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.997964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.450470 (E_RNA)
where:
Base-Base interactions energy: -287.033
where: short stacking energy: -106.312
Base-Backbone interact. energy: -0.796
local terms energy: -129.621361
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -30.583
flat angles C4'-P-C4' energy: -34.470
flat angles P-C4'-P energy: -15.032
tors. eta vs tors. theta energy: -22.303
Dist. restrs. and SS energy: 17.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -439.017705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.017705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.587954 (E_RNA)
where:
Base-Base interactions energy: -297.489
where: short stacking energy: -139.828
Base-Backbone interact. energy: 3.160
local terms energy: -161.259046
where:
bonds (distance) C4'-P energy: -37.448
bonds (distance) P-C4' energy: -28.405
flat angles C4'-P-C4' energy: -32.012
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -42.820
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: 6, replica: 9
=====================================
Write number: 311
Temperature: 1.150000
Total energy: -397.926464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.926464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.063991 (E_RNA)
where:
Base-Base interactions energy: -262.497
where: short stacking energy: -114.954
Base-Backbone interact. energy: -0.740
local terms energy: -147.827238
where:
bonds (distance) C4'-P energy: -35.089
bonds (distance) P-C4' energy: -33.017
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -31.689
Dist. restrs. and SS energy: 13.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -361.640077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.640077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.899093 (E_RNA)
where:
Base-Base interactions energy: -239.448
where: short stacking energy: -99.582
Base-Backbone interact. energy: -0.850
local terms energy: -138.490657
where:
bonds (distance) C4'-P energy: -31.701
bonds (distance) P-C4' energy: -32.221
flat angles C4'-P-C4' energy: -27.930
flat angles P-C4'-P energy: -16.726
tors. eta vs tors. theta energy: -29.913
Dist. restrs. and SS energy: 16.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -166.562011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.562011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.628721 (E_RNA)
where:
Base-Base interactions energy: -79.888
where: short stacking energy: -41.834
Base-Backbone interact. energy: -1.828
local terms energy: -101.913200
where:
bonds (distance) C4'-P energy: -32.633
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -25.327
flat angles P-C4'-P energy: -11.739
tors. eta vs tors. theta energy: -4.354
Dist. restrs. and SS energy: 17.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -143.900425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.900425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.278660 (E_RNA)
where:
Base-Base interactions energy: -68.664
where: short stacking energy: -46.116
Base-Backbone interact. energy: -1.286
local terms energy: -83.328281
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -25.171
flat angles P-C4'-P energy: -4.364
tors. eta vs tors. theta energy: -0.316
Dist. restrs. and SS energy: 9.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -140.999865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.999865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.398324 (E_RNA)
where:
Base-Base interactions energy: -65.213
where: short stacking energy: -42.904
Base-Backbone interact. energy: 0.593
local terms energy: -91.778395
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -23.171
flat angles C4'-P-C4' energy: -28.872
flat angles P-C4'-P energy: -19.837
tors. eta vs tors. theta energy: 2.849
Dist. restrs. and SS energy: 15.398 (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: 3
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -521.026735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.026735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.103580 (E_RNA)
where:
Base-Base interactions energy: -356.925
where: short stacking energy: -154.412
Base-Backbone interact. energy: 0.097
local terms energy: -176.275864
where:
bonds (distance) C4'-P energy: -36.081
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -32.205
flat angles P-C4'-P energy: -26.434
tors. eta vs tors. theta energy: -49.446
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: 2, replica: 1
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -511.325883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.325883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.787997 (E_RNA)
where:
Base-Base interactions energy: -355.460
where: short stacking energy: -145.564
Base-Backbone interact. energy: -0.587
local terms energy: -163.741234
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -36.896
flat angles C4'-P-C4' energy: -37.560
flat angles P-C4'-P energy: -23.292
tors. eta vs tors. theta energy: -37.988
Dist. restrs. and SS energy: 8.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -458.099363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.099363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.090237 (E_RNA)
where:
Base-Base interactions energy: -312.040
where: short stacking energy: -129.595
Base-Backbone interact. energy: -3.241
local terms energy: -151.809477
where:
bonds (distance) C4'-P energy: -32.374
bonds (distance) P-C4' energy: -32.164
flat angles C4'-P-C4' energy: -27.593
flat angles P-C4'-P energy: -23.918
tors. eta vs tors. theta energy: -35.760
Dist. restrs. and SS energy: 8.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -403.681740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.681740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.954077 (E_RNA)
where:
Base-Base interactions energy: -284.155
where: short stacking energy: -106.039
Base-Backbone interact. energy: -0.867
local terms energy: -142.931906
where:
bonds (distance) C4'-P energy: -25.574
bonds (distance) P-C4' energy: -35.159
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -33.549
Dist. restrs. and SS energy: 24.272 (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: 10
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -427.582886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.582886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.504067 (E_RNA)
where:
Base-Base interactions energy: -302.141
where: short stacking energy: -126.755
Base-Backbone interact. energy: -0.552
local terms energy: -142.124125
where:
bonds (distance) C4'-P energy: -30.551
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -30.949
flat angles P-C4'-P energy: -16.332
tors. eta vs tors. theta energy: -35.139
Dist. restrs. and SS energy: 16.921 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -382.144894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.144894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.959088 (E_RNA)
where:
Base-Base interactions energy: -264.565
where: short stacking energy: -114.889
Base-Backbone interact. energy: 0.700
local terms energy: -131.093835
where:
bonds (distance) C4'-P energy: -24.503
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -18.241
tors. eta vs tors. theta energy: -31.637
Dist. restrs. and SS energy: 12.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -359.899046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.899046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.187726 (E_RNA)
where:
Base-Base interactions energy: -254.008
where: short stacking energy: -115.247
Base-Backbone interact. energy: -1.076
local terms energy: -125.556678
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -33.204
flat angles P-C4'-P energy: -12.471
tors. eta vs tors. theta energy: -29.894
Dist. restrs. and SS energy: 20.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.453 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -179.882633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.882633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.439516 (E_RNA)
where:
Base-Base interactions energy: -87.584
where: short stacking energy: -60.225
Base-Backbone interact. energy: -1.215
local terms energy: -102.640472
where:
bonds (distance) C4'-P energy: -22.656
bonds (distance) P-C4' energy: -30.816
flat angles C4'-P-C4' energy: -24.246
flat angles P-C4'-P energy: -19.152
tors. eta vs tors. theta energy: -5.771
Dist. restrs. and SS energy: 11.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -157.463532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.463532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.291601 (E_RNA)
where:
Base-Base interactions energy: -67.927
where: short stacking energy: -55.847
Base-Backbone interact. energy: -0.100
local terms energy: -105.852529
where:
bonds (distance) C4'-P energy: -27.945
bonds (distance) P-C4' energy: -27.869
flat angles C4'-P-C4' energy: -30.277
flat angles P-C4'-P energy: -11.415
tors. eta vs tors. theta energy: -8.346
Dist. restrs. and SS energy: 15.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.588 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 312
Temperature: 1.350000
Total energy: -154.300681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.300681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.950995 (E_RNA)
where:
Base-Base interactions energy: -74.604
where: short stacking energy: -52.782
Base-Backbone interact. energy: -0.817
local terms energy: -90.604619
where:
bonds (distance) C4'-P energy: -23.682
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -26.370
flat angles P-C4'-P energy: -1.558
tors. eta vs tors. theta energy: -7.350
Dist. restrs. and SS energy: 9.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.075 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -531.380102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.380102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.999058 (E_RNA)
where:
Base-Base interactions energy: -370.361
where: short stacking energy: -145.035
Base-Backbone interact. energy: -1.864
local terms energy: -170.773996
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -38.152
flat angles C4'-P-C4' energy: -34.448
flat angles P-C4'-P energy: -22.406
tors. eta vs tors. theta energy: -45.138
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: 2, replica: 1
=====================================
Write number: 313
Temperature: 0.950000
Total energy: -527.786298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.786298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.694750 (E_RNA)
where:
Base-Base interactions energy: -357.822
where: short stacking energy: -143.779
Base-Backbone interact. energy: -0.579
local terms energy: -177.293722
where:
bonds (distance) C4'-P energy: -33.959
bonds (distance) P-C4' energy: -37.692
flat angles C4'-P-C4' energy: -34.580
flat angles P-C4'-P energy: -25.582
tors. eta vs tors. theta energy: -45.480
Dist. restrs. and SS energy: 7.908 (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: 2
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -449.789552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.789552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.945170 (E_RNA)
where:
Base-Base interactions energy: -308.427
where: short stacking energy: -135.216
Base-Backbone interact. energy: 0.034
local terms energy: -150.973763
where:
bonds (distance) C4'-P energy: -30.696
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -20.078
tors. eta vs tors. theta energy: -38.420
Dist. restrs. and SS energy: 8.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.422 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 313
Temperature: 1.050000
Total energy: -412.555882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.555882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.058765 (E_RNA)
where:
Base-Base interactions energy: -268.637
where: short stacking energy: -120.568
Base-Backbone interact. energy: 0.239
local terms energy: -164.660950
where:
bonds (distance) C4'-P energy: -34.881
bonds (distance) P-C4' energy: -35.687
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -26.579
tors. eta vs tors. theta energy: -36.296
Dist. restrs. and SS energy: 20.503 (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: 5
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -403.250159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.250159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.806277 (E_RNA)
where:
Base-Base interactions energy: -285.320
where: short stacking energy: -111.761
Base-Backbone interact. energy: 2.868
local terms energy: -142.353788
where:
bonds (distance) C4'-P energy: -27.901
bonds (distance) P-C4' energy: -28.466
flat angles C4'-P-C4' energy: -31.240
flat angles P-C4'-P energy: -16.121
tors. eta vs tors. theta energy: -38.625
Dist. restrs. and SS energy: 21.556 (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: 9
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -377.521481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.521481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.914208 (E_RNA)
where:
Base-Base interactions energy: -262.219
where: short stacking energy: -109.866
Base-Backbone interact. energy: -0.237
local terms energy: -132.458522
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -28.800
flat angles C4'-P-C4' energy: -26.678
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -33.018
Dist. restrs. and SS energy: 17.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -305.503347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.503347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.234775 (E_RNA)
where:
Base-Base interactions energy: -189.677
where: short stacking energy: -83.764
Base-Backbone interact. energy: -0.597
local terms energy: -130.960502
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -41.005
flat angles C4'-P-C4' energy: -25.064
flat angles P-C4'-P energy: -23.209
tors. eta vs tors. theta energy: -17.635
Dist. restrs. and SS energy: 15.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -181.417901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.417901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.051910 (E_RNA)
where:
Base-Base interactions energy: -86.728
where: short stacking energy: -51.234
Base-Backbone interact. energy: 0.089
local terms energy: -108.412066
where:
bonds (distance) C4'-P energy: -31.163
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -23.157
flat angles P-C4'-P energy: -15.352
tors. eta vs tors. theta energy: -8.384
Dist. restrs. and SS energy: 13.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -155.743889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.743889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.405152 (E_RNA)
where:
Base-Base interactions energy: -84.514
where: short stacking energy: -55.141
Base-Backbone interact. energy: 0.101
local terms energy: -88.991269
where:
bonds (distance) C4'-P energy: -33.851
bonds (distance) P-C4' energy: -25.167
flat angles C4'-P-C4' energy: -18.376
flat angles P-C4'-P energy: -4.247
tors. eta vs tors. theta energy: -7.351
Dist. restrs. and SS energy: 17.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 313
Temperature: 1.350000
Total energy: -146.859267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.859267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.078308 (E_RNA)
where:
Base-Base interactions energy: -59.802
where: short stacking energy: -40.044
Base-Backbone interact. energy: -0.913
local terms energy: -102.363188
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -28.629
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -0.122
Dist. restrs. and SS energy: 16.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -527.825136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.825136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.997917 (E_RNA)
where:
Base-Base interactions energy: -369.220
where: short stacking energy: -150.544
Base-Backbone interact. energy: 0.682
local terms energy: -169.460117
where:
bonds (distance) C4'-P energy: -33.090
bonds (distance) P-C4' energy: -34.454
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -26.036
tors. eta vs tors. theta energy: -42.949
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: 2, replica: 3
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -525.183919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.183919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.608186 (E_RNA)
where:
Base-Base interactions energy: -361.438
where: short stacking energy: -156.775
Base-Backbone interact. energy: -1.824
local terms energy: -175.346282
where:
bonds (distance) C4'-P energy: -35.181
bonds (distance) P-C4' energy: -36.493
flat angles C4'-P-C4' energy: -35.476
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -45.302
Dist. restrs. and SS energy: 13.424 (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: 2
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -449.442448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.442448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.548206 (E_RNA)
where:
Base-Base interactions energy: -299.310
where: short stacking energy: -132.957
Base-Backbone interact. energy: 0.127
local terms energy: -160.365389
where:
bonds (distance) C4'-P energy: -33.553
bonds (distance) P-C4' energy: -34.673
flat angles C4'-P-C4' energy: -39.106
flat angles P-C4'-P energy: -13.392
tors. eta vs tors. theta energy: -39.641
Dist. restrs. and SS energy: 10.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -409.829943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.829943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.480569 (E_RNA)
where:
Base-Base interactions energy: -279.307
where: short stacking energy: -120.164
Base-Backbone interact. energy: -0.698
local terms energy: -142.475372
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -33.437
flat angles P-C4'-P energy: -22.931
tors. eta vs tors. theta energy: -31.445
Dist. restrs. and SS energy: 12.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -381.215798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.215798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.464405 (E_RNA)
where:
Base-Base interactions energy: -263.605
where: short stacking energy: -106.295
Base-Backbone interact. energy: -0.931
local terms energy: -132.928151
where:
bonds (distance) C4'-P energy: -34.300
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -14.677
tors. eta vs tors. theta energy: -24.647
Dist. restrs. and SS energy: 16.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -360.225597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.225597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.959952 (E_RNA)
where:
Base-Base interactions energy: -242.164
where: short stacking energy: -100.171
Base-Backbone interact. energy: -0.251
local terms energy: -132.544698
where:
bonds (distance) C4'-P energy: -23.679
bonds (distance) P-C4' energy: -29.831
flat angles C4'-P-C4' energy: -34.110
flat angles P-C4'-P energy: -17.512
tors. eta vs tors. theta energy: -27.413
Dist. restrs. and SS energy: 14.734 (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: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -322.156625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.156625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.823362 (E_RNA)
where:
Base-Base interactions energy: -208.061
where: short stacking energy: -89.533
Base-Backbone interact. energy: -0.387
local terms energy: -131.374727
where:
bonds (distance) C4'-P energy: -34.016
bonds (distance) P-C4' energy: -33.307
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -7.749
tors. eta vs tors. theta energy: -22.446
Dist. restrs. and SS energy: 17.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -178.379185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.379185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.002215 (E_RNA)
where:
Base-Base interactions energy: -79.025
where: short stacking energy: -50.306
Base-Backbone interact. energy: -0.882
local terms energy: -109.095444
where:
bonds (distance) C4'-P energy: -32.525
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -22.538
flat angles P-C4'-P energy: -21.703
tors. eta vs tors. theta energy: -8.124
Dist. restrs. and SS energy: 10.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -155.062034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.062034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.290563 (E_RNA)
where:
Base-Base interactions energy: -76.241
where: short stacking energy: -50.691
Base-Backbone interact. energy: 0.257
local terms energy: -90.305845
where:
bonds (distance) C4'-P energy: -25.149
bonds (distance) P-C4' energy: -23.841
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -25.029
tors. eta vs tors. theta energy: 1.580
Dist. restrs. and SS energy: 11.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -137.709051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.709051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.779307 (E_RNA)
where:
Base-Base interactions energy: -56.837
where: short stacking energy: -24.549
Base-Backbone interact. energy: -2.105
local terms energy: -91.837717
where:
bonds (distance) C4'-P energy: -24.328
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -25.065
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: 6.752
Dist. restrs. and SS energy: 13.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -531.571733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.571733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.134895 (E_RNA)
where:
Base-Base interactions energy: -368.324
where: short stacking energy: -155.418
Base-Backbone interact. energy: -0.873
local terms energy: -171.385456
where:
bonds (distance) C4'-P energy: -35.384
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -36.849
flat angles P-C4'-P energy: -24.200
tors. eta vs tors. theta energy: -41.376
Dist. restrs. and SS energy: 8.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -510.536664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.536664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.223146 (E_RNA)
where:
Base-Base interactions energy: -347.343
where: short stacking energy: -145.225
Base-Backbone interact. energy: -1.796
local terms energy: -172.084426
where:
bonds (distance) C4'-P energy: -32.998
bonds (distance) P-C4' energy: -33.236
flat angles C4'-P-C4' energy: -34.927
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -44.244
Dist. restrs. and SS energy: 10.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -443.744065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.744065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.060602 (E_RNA)
where:
Base-Base interactions energy: -296.460
where: short stacking energy: -132.000
Base-Backbone interact. energy: -1.963
local terms energy: -155.637349
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -34.065
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -23.190
tors. eta vs tors. theta energy: -36.948
Dist. restrs. and SS energy: 10.317 (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: 10
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -403.481663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.481663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.187275 (E_RNA)
where:
Base-Base interactions energy: -269.467
where: short stacking energy: -107.867
Base-Backbone interact. energy: 1.390
local terms energy: -156.110236
where:
bonds (distance) C4'-P energy: -32.942
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -36.074
Dist. restrs. and SS energy: 20.706 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -406.978143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.978143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.852129 (E_RNA)
where:
Base-Base interactions energy: -276.698
where: short stacking energy: -111.208
Base-Backbone interact. energy: 0.729
local terms energy: -143.883131
where:
bonds (distance) C4'-P energy: -31.018
bonds (distance) P-C4' energy: -34.591
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -26.208
Dist. restrs. and SS energy: 12.874 (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: 7
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -321.469601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.469601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.120192 (E_RNA)
where:
Base-Base interactions energy: -205.854
where: short stacking energy: -98.316
Base-Backbone interact. energy: 1.356
local terms energy: -130.622260
where:
bonds (distance) C4'-P energy: -22.845
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -26.473
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -28.350
Dist. restrs. and SS energy: 13.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -305.158924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.158924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.620016 (E_RNA)
where:
Base-Base interactions energy: -197.552
where: short stacking energy: -95.834
Base-Backbone interact. energy: -1.367
local terms energy: -125.700728
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -28.221
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -19.201
tors. eta vs tors. theta energy: -25.025
Dist. restrs. and SS energy: 19.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -196.851613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.851613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.350606 (E_RNA)
where:
Base-Base interactions energy: -98.486
where: short stacking energy: -52.208
Base-Backbone interact. energy: -0.451
local terms energy: -110.282727
where:
bonds (distance) C4'-P energy: -34.298
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -24.521
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -9.135
Dist. restrs. and SS energy: 11.499 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.869 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 315
Temperature: 1.300000
Total energy: -151.465628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.465628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.027055 (E_RNA)
where:
Base-Base interactions energy: -51.063
where: short stacking energy: -43.380
Base-Backbone interact. energy: 0.833
local terms energy: -110.037338
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -34.707
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: 2.127
Dist. restrs. and SS energy: 8.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -142.354115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.354115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.409741 (E_RNA)
where:
Base-Base interactions energy: -60.920
where: short stacking energy: -42.075
Base-Backbone interact. energy: -0.783
local terms energy: -98.707327
where:
bonds (distance) C4'-P energy: -33.665
bonds (distance) P-C4' energy: -21.536
flat angles C4'-P-C4' energy: -36.820
flat angles P-C4'-P energy: -13.065
tors. eta vs tors. theta energy: 6.378
Dist. restrs. and SS energy: 18.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -550.798667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.798667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.672304 (E_RNA)
where:
Base-Base interactions energy: -395.904
where: short stacking energy: -163.280
Base-Backbone interact. energy: 0.086
local terms energy: -165.854024
where:
bonds (distance) C4'-P energy: -33.486
bonds (distance) P-C4' energy: -32.948
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -19.040
tors. eta vs tors. theta energy: -46.613
Dist. restrs. and SS energy: 10.874 (S_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: 316
Temperature: 0.950000
Total energy: -516.158009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.158009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.337892 (E_RNA)
where:
Base-Base interactions energy: -352.429
where: short stacking energy: -146.920
Base-Backbone interact. energy: 2.058
local terms energy: -175.966767
where:
bonds (distance) C4'-P energy: -33.734
bonds (distance) P-C4' energy: -35.848
flat angles C4'-P-C4' energy: -36.511
flat angles P-C4'-P energy: -24.798
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 10.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -464.557758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.557758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.155006 (E_RNA)
where:
Base-Base interactions energy: -321.722
where: short stacking energy: -145.082
Base-Backbone interact. energy: 6.026
local terms energy: -160.459105
where:
bonds (distance) C4'-P energy: -34.016
bonds (distance) P-C4' energy: -33.003
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -39.528
Dist. restrs. and SS energy: 11.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -456.227608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.227608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.550210 (E_RNA)
where:
Base-Base interactions energy: -311.478
where: short stacking energy: -116.079
Base-Backbone interact. energy: 0.101
local terms energy: -158.173148
where:
bonds (distance) C4'-P energy: -22.568
bonds (distance) P-C4' energy: -33.567
flat angles C4'-P-C4' energy: -32.141
flat angles P-C4'-P energy: -27.861
tors. eta vs tors. theta energy: -42.037
Dist. restrs. and SS energy: 13.323 (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: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -376.459293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.459293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.889481 (E_RNA)
where:
Base-Base interactions energy: -270.397
where: short stacking energy: -86.303
Base-Backbone interact. energy: -0.649
local terms energy: -126.843561
where:
bonds (distance) C4'-P energy: -31.254
bonds (distance) P-C4' energy: -32.809
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -14.112
tors. eta vs tors. theta energy: -14.664
Dist. restrs. and SS energy: 21.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -258.894398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.894398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.502088 (E_RNA)
where:
Base-Base interactions energy: -151.552
where: short stacking energy: -65.359
Base-Backbone interact. energy: -0.469
local terms energy: -125.481101
where:
bonds (distance) C4'-P energy: -26.944
bonds (distance) P-C4' energy: -28.678
flat angles C4'-P-C4' energy: -33.335
flat angles P-C4'-P energy: -24.148
tors. eta vs tors. theta energy: -12.376
Dist. restrs. and SS energy: 18.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 316
Temperature: 1.200000
Total energy: -217.863483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.863483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.229025 (E_RNA)
where:
Base-Base interactions energy: -106.038
where: short stacking energy: -56.090
Base-Backbone interact. energy: 1.068
local terms energy: -125.259077
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -33.272
flat angles C4'-P-C4' energy: -26.327
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -16.156
Dist. restrs. and SS energy: 12.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -283.718993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.718993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.771912 (E_RNA)
where:
Base-Base interactions energy: -177.956
where: short stacking energy: -86.553
Base-Backbone interact. energy: -0.449
local terms energy: -126.367347
where:
bonds (distance) C4'-P energy: -31.960
bonds (distance) P-C4' energy: -28.613
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -13.313
tors. eta vs tors. theta energy: -19.580
Dist. restrs. and SS energy: 21.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -149.153086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.153086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.288871 (E_RNA)
where:
Base-Base interactions energy: -57.750
where: short stacking energy: -42.989
Base-Backbone interact. energy: -0.520
local terms energy: -103.019064
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -29.503
flat angles C4'-P-C4' energy: -28.797
flat angles P-C4'-P energy: -20.163
tors. eta vs tors. theta energy: 0.709
Dist. restrs. and SS energy: 12.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 316
Temperature: 1.350000
Total energy: -128.939456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.038779 (E_RNA)
where:
Base-Base interactions energy: -47.144
where: short stacking energy: -27.480
Base-Backbone interact. energy: -2.113
local terms energy: -90.782086
where:
bonds (distance) C4'-P energy: -22.517
bonds (distance) P-C4' energy: -26.978
flat angles C4'-P-C4' energy: -31.759
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: 11.210
Dist. restrs. and SS energy: 11.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -541.086112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.086112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.999202 (E_RNA)
where:
Base-Base interactions energy: -378.341
where: short stacking energy: -151.128
Base-Backbone interact. energy: -0.821
local terms energy: -174.836779
where:
bonds (distance) C4'-P energy: -34.760
bonds (distance) P-C4' energy: -31.779
flat angles C4'-P-C4' energy: -33.427
flat angles P-C4'-P energy: -26.471
tors. eta vs tors. theta energy: -48.400
Dist. restrs. and SS energy: 12.913 (S_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: 317
Temperature: 0.950000
Total energy: -505.700563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.700563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.773800 (E_RNA)
where:
Base-Base interactions energy: -342.563
where: short stacking energy: -146.945
Base-Backbone interact. energy: -0.417
local terms energy: -170.793648
where:
bonds (distance) C4'-P energy: -34.161
bonds (distance) P-C4' energy: -33.254
flat angles C4'-P-C4' energy: -36.901
flat angles P-C4'-P energy: -27.324
tors. eta vs tors. theta energy: -39.154
Dist. restrs. and SS energy: 8.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -466.583184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.583184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.193898 (E_RNA)
where:
Base-Base interactions energy: -328.231
where: short stacking energy: -146.281
Base-Backbone interact. energy: -1.260
local terms energy: -152.472569
where:
bonds (distance) C4'-P energy: -31.363
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -12.403
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 14.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -438.641931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.641931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.809220 (E_RNA)
where:
Base-Base interactions energy: -313.587
where: short stacking energy: -125.804
Base-Backbone interact. energy: -0.367
local terms energy: -139.855535
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -30.538
flat angles P-C4'-P energy: -25.655
tors. eta vs tors. theta energy: -34.140
Dist. restrs. and SS energy: 15.167 (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: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -406.764735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.764735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.821037 (E_RNA)
where:
Base-Base interactions energy: -299.842
where: short stacking energy: -122.904
Base-Backbone interact. energy: 0.443
local terms energy: -121.422817
where:
bonds (distance) C4'-P energy: -29.519
bonds (distance) P-C4' energy: -25.229
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -12.146
tors. eta vs tors. theta energy: -29.357
Dist. restrs. and SS energy: 14.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -293.082583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.082583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.362149 (E_RNA)
where:
Base-Base interactions energy: -177.191
where: short stacking energy: -93.272
Base-Backbone interact. energy: -1.030
local terms energy: -134.141796
where:
bonds (distance) C4'-P energy: -28.979
bonds (distance) P-C4' energy: -26.837
flat angles C4'-P-C4' energy: -30.940
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -27.231
Dist. restrs. and SS energy: 19.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -216.334401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.334401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.787607 (E_RNA)
where:
Base-Base interactions energy: -110.760
where: short stacking energy: -63.468
Base-Backbone interact. energy: -1.152
local terms energy: -113.875470
where:
bonds (distance) C4'-P energy: -26.894
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -18.803
tors. eta vs tors. theta energy: -15.324
Dist. restrs. and SS energy: 9.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 9
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -288.478632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.478632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.398894 (E_RNA)
where:
Base-Base interactions energy: -182.891
where: short stacking energy: -86.771
Base-Backbone interact. energy: -0.577
local terms energy: -122.931620
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -18.276
tors. eta vs tors. theta energy: -13.927
Dist. restrs. and SS energy: 17.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -142.489786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.489786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.915467 (E_RNA)
where:
Base-Base interactions energy: -67.052
where: short stacking energy: -27.004
Base-Backbone interact. energy: -1.257
local terms energy: -83.606945
where:
bonds (distance) C4'-P energy: -25.661
bonds (distance) P-C4' energy: -22.195
flat angles C4'-P-C4' energy: -23.051
flat angles P-C4'-P energy: -14.065
tors. eta vs tors. theta energy: 1.365
Dist. restrs. and SS energy: 9.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 317
Temperature: 1.350000
Total energy: -134.783533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.783533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.002075 (E_RNA)
where:
Base-Base interactions energy: -73.565
where: short stacking energy: -34.563
Base-Backbone interact. energy: -0.926
local terms energy: -81.510735
where:
bonds (distance) C4'-P energy: -24.291
bonds (distance) P-C4' energy: -32.990
flat angles C4'-P-C4' energy: -21.129
flat angles P-C4'-P energy: -8.556
tors. eta vs tors. theta energy: 5.456
Dist. restrs. and SS energy: 21.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -527.886673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.886673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.841181 (E_RNA)
where:
Base-Base interactions energy: -375.482
where: short stacking energy: -151.529
Base-Backbone interact. energy: -1.385
local terms energy: -163.973782
where:
bonds (distance) C4'-P energy: -26.369
bonds (distance) P-C4' energy: -35.239
flat angles C4'-P-C4' energy: -33.923
flat angles P-C4'-P energy: -22.459
tors. eta vs tors. theta energy: -45.984
Dist. restrs. and SS energy: 12.955 (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: 1
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -505.213116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.213116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.061969 (E_RNA)
where:
Base-Base interactions energy: -344.818
where: short stacking energy: -147.833
Base-Backbone interact. energy: -0.052
local terms energy: -168.192199
where:
bonds (distance) C4'-P energy: -32.187
bonds (distance) P-C4' energy: -39.790
flat angles C4'-P-C4' energy: -33.797
flat angles P-C4'-P energy: -19.765
tors. eta vs tors. theta energy: -42.654
Dist. restrs. and SS energy: 7.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -468.176102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.176102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.163610 (E_RNA)
where:
Base-Base interactions energy: -322.375
where: short stacking energy: -139.674
Base-Backbone interact. energy: -1.247
local terms energy: -157.550993
where:
bonds (distance) C4'-P energy: -30.017
bonds (distance) P-C4' energy: -31.908
flat angles C4'-P-C4' energy: -28.015
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -45.382
Dist. restrs. and SS energy: 11.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.010 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 318
Temperature: 1.050000
Total energy: -418.516947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.516947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.209212 (E_RNA)
where:
Base-Base interactions energy: -277.136
where: short stacking energy: -127.716
Base-Backbone interact. energy: -0.693
local terms energy: -159.379606
where:
bonds (distance) C4'-P energy: -32.360
bonds (distance) P-C4' energy: -38.240
flat angles C4'-P-C4' energy: -36.220
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -36.473
Dist. restrs. and SS energy: 18.692 (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: 5
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -396.717344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.717344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.316886 (E_RNA)
where:
Base-Base interactions energy: -284.072
where: short stacking energy: -107.417
Base-Backbone interact. energy: 1.507
local terms energy: -129.752146
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -25.264
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -15.899
tors. eta vs tors. theta energy: -26.120
Dist. restrs. and SS energy: 15.600 (S_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: 318
Temperature: 1.150000
Total energy: -283.775226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.775226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.110420 (E_RNA)
where:
Base-Base interactions energy: -163.092
where: short stacking energy: -95.128
Base-Backbone interact. energy: -0.603
local terms energy: -135.415764
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -35.633
flat angles C4'-P-C4' energy: -27.322
flat angles P-C4'-P energy: -21.894
tors. eta vs tors. theta energy: -22.156
Dist. restrs. and SS energy: 15.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -328.000015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.000015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.648590 (E_RNA)
where:
Base-Base interactions energy: -217.418
where: short stacking energy: -106.078
Base-Backbone interact. energy: -1.667
local terms energy: -130.564469
where:
bonds (distance) C4'-P energy: -32.738
bonds (distance) P-C4' energy: -24.006
flat angles C4'-P-C4' energy: -36.510
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -18.617
Dist. restrs. and SS energy: 21.649 (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: 8
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -159.532153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.532153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.392890 (E_RNA)
where:
Base-Base interactions energy: -63.116
where: short stacking energy: -27.848
Base-Backbone interact. energy: 2.296
local terms energy: -111.572565
where:
bonds (distance) C4'-P energy: -35.743
bonds (distance) P-C4' energy: -39.785
flat angles C4'-P-C4' energy: -23.638
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: 6.040
Dist. restrs. and SS energy: 12.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -148.263156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.263156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.068222 (E_RNA)
where:
Base-Base interactions energy: -58.503
where: short stacking energy: -37.384
Base-Backbone interact. energy: 0.873
local terms energy: -102.438199
where:
bonds (distance) C4'-P energy: -25.360
bonds (distance) P-C4' energy: -28.005
flat angles C4'-P-C4' energy: -19.329
flat angles P-C4'-P energy: -23.517
tors. eta vs tors. theta energy: -6.227
Dist. restrs. and SS energy: 11.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 318
Temperature: 1.350000
Total energy: -167.567749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.567749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.982975 (E_RNA)
where:
Base-Base interactions energy: -66.905
where: short stacking energy: -42.233
Base-Backbone interact. energy: -0.506
local terms energy: -115.571287
where:
bonds (distance) C4'-P energy: -34.689
bonds (distance) P-C4' energy: -24.725
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -22.260
tors. eta vs tors. theta energy: -2.057
Dist. restrs. and SS energy: 15.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -526.854608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.854608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.549536 (E_RNA)
where:
Base-Base interactions energy: -366.458
where: short stacking energy: -148.039
Base-Backbone interact. energy: -0.626
local terms energy: -171.464921
where:
bonds (distance) C4'-P energy: -37.114
bonds (distance) P-C4' energy: -35.968
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -23.909
tors. eta vs tors. theta energy: -42.655
Dist. restrs. and SS energy: 11.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -510.431832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.431832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.194379 (E_RNA)
where:
Base-Base interactions energy: -356.257
where: short stacking energy: -144.197
Base-Backbone interact. energy: 0.238
local terms energy: -162.174871
where:
bonds (distance) C4'-P energy: -30.176
bonds (distance) P-C4' energy: -36.553
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -20.409
tors. eta vs tors. theta energy: -43.572
Dist. restrs. and SS energy: 7.763 (S_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: 319
Temperature: 1.000000
Total energy: -481.184017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.184017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.528878 (E_RNA)
where:
Base-Base interactions energy: -326.685
where: short stacking energy: -136.711
Base-Backbone interact. energy: -1.075
local terms energy: -166.769092
where:
bonds (distance) C4'-P energy: -31.714
bonds (distance) P-C4' energy: -34.127
flat angles C4'-P-C4' energy: -32.896
flat angles P-C4'-P energy: -28.171
tors. eta vs tors. theta energy: -39.862
Dist. restrs. and SS energy: 13.345 (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: 10
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -437.117603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.117603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.657322 (E_RNA)
where:
Base-Base interactions energy: -298.718
where: short stacking energy: -128.238
Base-Backbone interact. energy: -1.064
local terms energy: -152.875687
where:
bonds (distance) C4'-P energy: -26.172
bonds (distance) P-C4' energy: -36.489
flat angles C4'-P-C4' energy: -29.595
flat angles P-C4'-P energy: -27.451
tors. eta vs tors. theta energy: -33.168
Dist. restrs. and SS energy: 15.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -392.410541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.410541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.657169 (E_RNA)
where:
Base-Base interactions energy: -289.988
where: short stacking energy: -115.109
Base-Backbone interact. energy: -0.033
local terms energy: -119.636116
where:
bonds (distance) C4'-P energy: -20.289
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -33.706
flat angles P-C4'-P energy: -14.980
tors. eta vs tors. theta energy: -23.766
Dist. restrs. and SS energy: 17.247 (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: 9
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -311.926345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.926345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.144417 (E_RNA)
where:
Base-Base interactions energy: -190.848
where: short stacking energy: -104.586
Base-Backbone interact. energy: -1.140
local terms energy: -146.133032
where:
bonds (distance) C4'-P energy: -33.035
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -29.751
flat angles P-C4'-P energy: -22.984
tors. eta vs tors. theta energy: -26.196
Dist. restrs. and SS energy: 18.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 7.977 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 319
Temperature: 1.200000
Total energy: -256.059621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.059621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.447897 (E_RNA)
where:
Base-Base interactions energy: -155.149
where: short stacking energy: -77.344
Base-Backbone interact. energy: -1.711
local terms energy: -111.588187
where:
bonds (distance) C4'-P energy: -17.403
bonds (distance) P-C4' energy: -28.475
flat angles C4'-P-C4' energy: -26.421
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -16.227
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: 8, replica: 4
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -150.686176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.686176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.071451 (E_RNA)
where:
Base-Base interactions energy: -72.175
where: short stacking energy: -39.330
Base-Backbone interact. energy: -0.720
local terms energy: -99.176949
where:
bonds (distance) C4'-P energy: -33.265
bonds (distance) P-C4' energy: -36.178
flat angles C4'-P-C4' energy: -26.078
flat angles P-C4'-P energy: -11.063
tors. eta vs tors. theta energy: 7.406
Dist. restrs. and SS energy: 21.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -150.668877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.668877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.123751 (E_RNA)
where:
Base-Base interactions energy: -60.666
where: short stacking energy: -29.183
Base-Backbone interact. energy: -0.181
local terms energy: -101.276610
where:
bonds (distance) C4'-P energy: -32.086
bonds (distance) P-C4' energy: -32.528
flat angles C4'-P-C4' energy: -18.961
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -1.084
Dist. restrs. and SS energy: 11.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -150.113543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.113543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.108767 (E_RNA)
where:
Base-Base interactions energy: -65.157
where: short stacking energy: -36.028
Base-Backbone interact. energy: -1.282
local terms energy: -95.669222
where:
bonds (distance) C4'-P energy: -23.132
bonds (distance) P-C4' energy: -32.480
flat angles C4'-P-C4' energy: -20.085
flat angles P-C4'-P energy: -18.646
tors. eta vs tors. theta energy: -1.326
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: 3
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -531.738257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.738257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.310048 (E_RNA)
where:
Base-Base interactions energy: -372.077
where: short stacking energy: -149.656
Base-Backbone interact. energy: -0.697
local terms energy: -169.536092
where:
bonds (distance) C4'-P energy: -33.557
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -26.124
tors. eta vs tors. theta energy: -45.474
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: 2, replica: 1
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -521.300052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.300052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.122005 (E_RNA)
where:
Base-Base interactions energy: -364.793
where: short stacking energy: -141.000
Base-Backbone interact. energy: -1.705
local terms energy: -163.014621
where:
bonds (distance) C4'-P energy: -34.232
bonds (distance) P-C4' energy: -34.336
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -23.720
tors. eta vs tors. theta energy: -38.706
Dist. restrs. and SS energy: 7.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -464.540212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.540212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.301936 (E_RNA)
where:
Base-Base interactions energy: -316.826
where: short stacking energy: -137.162
Base-Backbone interact. energy: -0.941
local terms energy: -157.535026
where:
bonds (distance) C4'-P energy: -31.283
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -44.947
Dist. restrs. and SS energy: 10.762 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -433.043629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.043629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.345804 (E_RNA)
where:
Base-Base interactions energy: -301.140
where: short stacking energy: -113.997
Base-Backbone interact. energy: -0.969
local terms energy: -145.237739
where:
bonds (distance) C4'-P energy: -28.576
bonds (distance) P-C4' energy: -28.579
flat angles C4'-P-C4' energy: -36.556
flat angles P-C4'-P energy: -25.320
tors. eta vs tors. theta energy: -26.206
Dist. restrs. and SS energy: 14.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -395.553685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.553685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.376569 (E_RNA)
where:
Base-Base interactions energy: -278.879
where: short stacking energy: -101.173
Base-Backbone interact. energy: -0.418
local terms energy: -136.291029
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -34.456
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -18.824
tors. eta vs tors. theta energy: -23.510
Dist. restrs. and SS energy: 19.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -356.170002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.170002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.193446 (E_RNA)
where:
Base-Base interactions energy: -232.704
where: short stacking energy: -112.918
Base-Backbone interact. energy: -0.766
local terms energy: -146.724063
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -31.082
flat angles C4'-P-C4' energy: -27.816
flat angles P-C4'-P energy: -27.073
tors. eta vs tors. theta energy: -32.271
Dist. restrs. and SS energy: 24.023 (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: 4
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -184.664819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.664819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.676496 (E_RNA)
where:
Base-Base interactions energy: -89.229
where: short stacking energy: -65.503
Base-Backbone interact. energy: -1.814
local terms energy: -101.633279
where:
bonds (distance) C4'-P energy: -22.654
bonds (distance) P-C4' energy: -32.575
flat angles C4'-P-C4' energy: -29.370
flat angles P-C4'-P energy: -13.486
tors. eta vs tors. theta energy: -3.548
Dist. restrs. and SS energy: 8.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -287.190328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.190328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.220863 (E_RNA)
where:
Base-Base interactions energy: -185.646
where: short stacking energy: -84.513
Base-Backbone interact. energy: 2.593
local terms energy: -118.167731
where:
bonds (distance) C4'-P energy: -20.783
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -25.958
flat angles P-C4'-P energy: -21.067
tors. eta vs tors. theta energy: -18.422
Dist. restrs. and SS energy: 14.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -152.983265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.983265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.428317 (E_RNA)
where:
Base-Base interactions energy: -67.395
where: short stacking energy: -47.126
Base-Backbone interact. energy: -1.700
local terms energy: -99.332598
where:
bonds (distance) C4'-P energy: -26.215
bonds (distance) P-C4' energy: -29.661
flat angles C4'-P-C4' energy: -28.979
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: 2.109
Dist. restrs. and SS energy: 15.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -148.731809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.731809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.431079 (E_RNA)
where:
Base-Base interactions energy: -57.780
where: short stacking energy: -39.110
Base-Backbone interact. energy: 0.726
local terms energy: -104.377268
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -29.980
flat angles P-C4'-P energy: -21.527
tors. eta vs tors. theta energy: 1.055
Dist. restrs. and SS energy: 12.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -542.519615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.519615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.710416 (E_RNA)
where:
Base-Base interactions energy: -389.229
where: short stacking energy: -159.265
Base-Backbone interact. energy: 2.962
local terms energy: -167.444011
where:
bonds (distance) C4'-P energy: -22.941
bonds (distance) P-C4' energy: -36.288
flat angles C4'-P-C4' energy: -31.975
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -51.182
Dist. restrs. and SS energy: 11.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -511.653300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.653300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.282392 (E_RNA)
where:
Base-Base interactions energy: -356.955
where: short stacking energy: -152.626
Base-Backbone interact. energy: -1.294
local terms energy: -161.033339
where:
bonds (distance) C4'-P energy: -37.349
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -35.983
flat angles P-C4'-P energy: -20.302
tors. eta vs tors. theta energy: -39.387
Dist. restrs. and SS energy: 7.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -476.993604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.993604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.035536 (E_RNA)
where:
Base-Base interactions energy: -321.063
where: short stacking energy: -141.327
Base-Backbone interact. energy: -0.889
local terms energy: -168.084075
where:
bonds (distance) C4'-P energy: -34.800
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -25.102
tors. eta vs tors. theta energy: -44.731
Dist. restrs. and SS energy: 13.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 321
Temperature: 1.050000
Total energy: -439.505468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.505468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.731836 (E_RNA)
where:
Base-Base interactions energy: -304.519
where: short stacking energy: -120.394
Base-Backbone interact. energy: -0.825
local terms energy: -146.387273
where:
bonds (distance) C4'-P energy: -36.024
bonds (distance) P-C4' energy: -26.845
flat angles C4'-P-C4' energy: -33.158
flat angles P-C4'-P energy: -22.037
tors. eta vs tors. theta energy: -28.324
Dist. restrs. and SS energy: 12.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -395.561209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.561209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.418490 (E_RNA)
where:
Base-Base interactions energy: -266.937
where: short stacking energy: -98.577
Base-Backbone interact. energy: 0.323
local terms energy: -142.804245
where:
bonds (distance) C4'-P energy: -35.240
bonds (distance) P-C4' energy: -30.572
flat angles C4'-P-C4' energy: -33.291
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -23.192
Dist. restrs. and SS energy: 13.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -322.668106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.668106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.499463 (E_RNA)
where:
Base-Base interactions energy: -215.526
where: short stacking energy: -97.142
Base-Backbone interact. energy: -0.637
local terms energy: -123.336473
where:
bonds (distance) C4'-P energy: -31.481
bonds (distance) P-C4' energy: -26.290
flat angles C4'-P-C4' energy: -27.704
flat angles P-C4'-P energy: -15.293
tors. eta vs tors. theta energy: -22.567
Dist. restrs. and SS energy: 16.831 (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: 4
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -198.415751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.415751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.036508 (E_RNA)
where:
Base-Base interactions energy: -100.005
where: short stacking energy: -65.948
Base-Backbone interact. energy: -0.208
local terms energy: -110.823666
where:
bonds (distance) C4'-P energy: -27.988
bonds (distance) P-C4' energy: -31.092
flat angles C4'-P-C4' energy: -29.308
flat angles P-C4'-P energy: -11.536
tors. eta vs tors. theta energy: -10.899
Dist. restrs. and SS energy: 12.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 321
Temperature: 1.250000
Total energy: -279.648009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.648009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.498189 (E_RNA)
where:
Base-Base interactions energy: -163.929
where: short stacking energy: -87.598
Base-Backbone interact. energy: -0.593
local terms energy: -130.976264
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -31.797
flat angles C4'-P-C4' energy: -29.151
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -20.852
Dist. restrs. and SS energy: 15.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -174.921139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.921139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.917385 (E_RNA)
where:
Base-Base interactions energy: -94.217
where: short stacking energy: -46.510
Base-Backbone interact. energy: -2.222
local terms energy: -93.478287
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -33.798
flat angles C4'-P-C4' energy: -26.733
flat angles P-C4'-P energy: -6.015
tors. eta vs tors. theta energy: -0.620
Dist. restrs. and SS energy: 14.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -149.692739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.692739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.232210 (E_RNA)
where:
Base-Base interactions energy: -76.966
where: short stacking energy: -34.779
Base-Backbone interact. energy: -0.368
local terms energy: -81.898183
where:
bonds (distance) C4'-P energy: -23.301
bonds (distance) P-C4' energy: -36.884
flat angles C4'-P-C4' energy: -16.099
flat angles P-C4'-P energy: -5.812
tors. eta vs tors. theta energy: 0.198
Dist. restrs. and SS energy: 9.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -540.870801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.870801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.676678 (E_RNA)
where:
Base-Base interactions energy: -372.326
where: short stacking energy: -153.672
Base-Backbone interact. energy: -1.926
local terms energy: -180.424709
where:
bonds (distance) C4'-P energy: -34.673
bonds (distance) P-C4' energy: -32.328
flat angles C4'-P-C4' energy: -37.938
flat angles P-C4'-P energy: -28.717
tors. eta vs tors. theta energy: -46.769
Dist. restrs. and SS energy: 13.806 (S_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: 322
Temperature: 0.950000
Total energy: -516.535741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.535741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.021786 (E_RNA)
where:
Base-Base interactions energy: -359.939
where: short stacking energy: -155.879
Base-Backbone interact. energy: -0.393
local terms energy: -164.689744
where:
bonds (distance) C4'-P energy: -31.944
bonds (distance) P-C4' energy: -36.608
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -38.210
Dist. restrs. and SS energy: 8.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -477.364666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.364666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.099163 (E_RNA)
where:
Base-Base interactions energy: -339.231
where: short stacking energy: -142.024
Base-Backbone interact. energy: -2.772
local terms energy: -156.095701
where:
bonds (distance) C4'-P energy: -22.782
bonds (distance) P-C4' energy: -31.364
flat angles C4'-P-C4' energy: -35.209
flat angles P-C4'-P energy: -19.776
tors. eta vs tors. theta energy: -46.965
Dist. restrs. and SS energy: 20.734 (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: 10
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -423.042808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.042808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.580761 (E_RNA)
where:
Base-Base interactions energy: -299.419
where: short stacking energy: -124.200
Base-Backbone interact. energy: -1.107
local terms energy: -143.288111
where:
bonds (distance) C4'-P energy: -28.527
bonds (distance) P-C4' energy: -27.920
flat angles C4'-P-C4' energy: -36.622
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -33.483
Dist. restrs. and SS energy: 17.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.234 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -400.910537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.910537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.110469 (E_RNA)
where:
Base-Base interactions energy: -279.827
where: short stacking energy: -108.471
Base-Backbone interact. energy: -1.446
local terms energy: -135.837206
where:
bonds (distance) C4'-P energy: -31.868
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -14.691
tors. eta vs tors. theta energy: -28.335
Dist. restrs. and SS energy: 16.200 (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: 9
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -332.035743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.035743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.011718 (E_RNA)
where:
Base-Base interactions energy: -220.349
where: short stacking energy: -89.199
Base-Backbone interact. energy: 1.825
local terms energy: -132.487934
where:
bonds (distance) C4'-P energy: -32.153
bonds (distance) P-C4' energy: -35.487
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -18.572
tors. eta vs tors. theta energy: -16.489
Dist. restrs. and SS energy: 18.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -320.291697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.291697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.514850 (E_RNA)
where:
Base-Base interactions energy: -211.731
where: short stacking energy: -97.038
Base-Backbone interact. energy: -0.618
local terms energy: -125.165722
where:
bonds (distance) C4'-P energy: -29.827
bonds (distance) P-C4' energy: -23.956
flat angles C4'-P-C4' energy: -27.238
flat angles P-C4'-P energy: -9.542
tors. eta vs tors. theta energy: -34.604
Dist. restrs. and SS energy: 17.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 322
Temperature: 1.250000
Total energy: -175.835879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.835879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.151215 (E_RNA)
where:
Base-Base interactions energy: -83.614
where: short stacking energy: -55.281
Base-Backbone interact. energy: -0.926
local terms energy: -106.611614
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -26.866
flat angles C4'-P-C4' energy: -28.203
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -2.488
Dist. restrs. and SS energy: 15.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 322
Temperature: 1.300000
Total energy: -138.479476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.479476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.109620 (E_RNA)
where:
Base-Base interactions energy: -60.078
where: short stacking energy: -29.432
Base-Backbone interact. energy: -0.545
local terms energy: -91.486808
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -27.283
flat angles C4'-P-C4' energy: -28.758
flat angles P-C4'-P energy: -22.035
tors. eta vs tors. theta energy: 12.347
Dist. restrs. and SS energy: 13.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -151.032756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.032756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.033868 (E_RNA)
where:
Base-Base interactions energy: -68.682
where: short stacking energy: -39.868
Base-Backbone interact. energy: -1.057
local terms energy: -91.295181
where:
bonds (distance) C4'-P energy: -24.784
bonds (distance) P-C4' energy: -29.799
flat angles C4'-P-C4' energy: -27.364
flat angles P-C4'-P energy: -13.289
tors. eta vs tors. theta energy: 3.940
Dist. restrs. and SS energy: 10.001 (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: 3
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -545.099749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.099749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.891040 (E_RNA)
where:
Base-Base interactions energy: -374.391
where: short stacking energy: -145.913
Base-Backbone interact. energy: -1.268
local terms energy: -181.231686
where:
bonds (distance) C4'-P energy: -35.724
bonds (distance) P-C4' energy: -32.137
flat angles C4'-P-C4' energy: -36.639
flat angles P-C4'-P energy: -28.895
tors. eta vs tors. theta energy: -47.837
Dist. restrs. and SS energy: 11.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -497.728855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.728855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.030557 (E_RNA)
where:
Base-Base interactions energy: -346.285
where: short stacking energy: -144.624
Base-Backbone interact. energy: -0.789
local terms energy: -165.956413
where:
bonds (distance) C4'-P energy: -33.562
bonds (distance) P-C4' energy: -35.418
flat angles C4'-P-C4' energy: -33.013
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -39.767
Dist. restrs. and SS energy: 15.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -487.135029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.135029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.805427 (E_RNA)
where:
Base-Base interactions energy: -346.357
where: short stacking energy: -147.299
Base-Backbone interact. energy: 1.385
local terms energy: -152.833627
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -30.990
flat angles C4'-P-C4' energy: -34.657
flat angles P-C4'-P energy: -15.170
tors. eta vs tors. theta energy: -41.721
Dist. restrs. and SS energy: 10.670 (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: 10
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -423.120596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.120596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.394768 (E_RNA)
where:
Base-Base interactions energy: -296.603
where: short stacking energy: -114.343
Base-Backbone interact. energy: -0.120
local terms energy: -143.672348
where:
bonds (distance) C4'-P energy: -33.908
bonds (distance) P-C4' energy: -27.244
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -21.929
tors. eta vs tors. theta energy: -28.655
Dist. restrs. and SS energy: 17.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 323
Temperature: 1.100000
Total energy: -390.355524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.355524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.863865 (E_RNA)
where:
Base-Base interactions energy: -281.936
where: short stacking energy: -108.039
Base-Backbone interact. energy: -0.409
local terms energy: -127.518344
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -14.518
tors. eta vs tors. theta energy: -30.181
Dist. restrs. and SS energy: 19.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -335.287997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.287997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.550332 (E_RNA)
where:
Base-Base interactions energy: -221.787
where: short stacking energy: -90.288
Base-Backbone interact. energy: -0.491
local terms energy: -129.272413
where:
bonds (distance) C4'-P energy: -28.067
bonds (distance) P-C4' energy: -27.344
flat angles C4'-P-C4' energy: -30.826
flat angles P-C4'-P energy: -19.752
tors. eta vs tors. theta energy: -23.283
Dist. restrs. and SS energy: 16.262 (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: 7
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -316.810105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.810105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.088417 (E_RNA)
where:
Base-Base interactions energy: -199.339
where: short stacking energy: -85.820
Base-Backbone interact. energy: -0.286
local terms energy: -130.463651
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -16.891
Dist. restrs. and SS energy: 13.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -158.680900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.680900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.173135 (E_RNA)
where:
Base-Base interactions energy: -76.473
where: short stacking energy: -39.365
Base-Backbone interact. energy: -0.925
local terms energy: -96.841239
where:
bonds (distance) C4'-P energy: -28.848
bonds (distance) P-C4' energy: -30.822
flat angles C4'-P-C4' energy: -21.105
flat angles P-C4'-P energy: -14.468
tors. eta vs tors. theta energy: -1.598
Dist. restrs. and SS energy: 15.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -149.384896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.384896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.026734 (E_RNA)
where:
Base-Base interactions energy: -65.770
where: short stacking energy: -48.359
Base-Backbone interact. energy: -0.637
local terms energy: -100.619062
where:
bonds (distance) C4'-P energy: -23.906
bonds (distance) P-C4' energy: -24.491
flat angles C4'-P-C4' energy: -25.532
flat angles P-C4'-P energy: -21.175
tors. eta vs tors. theta energy: -5.514
Dist. restrs. and SS energy: 17.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -144.760473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.760473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.390467 (E_RNA)
where:
Base-Base interactions energy: -64.265
where: short stacking energy: -44.803
Base-Backbone interact. energy: 0.472
local terms energy: -95.643626
where:
bonds (distance) C4'-P energy: -30.177
bonds (distance) P-C4' energy: -37.501
flat angles C4'-P-C4' energy: -15.983
flat angles P-C4'-P energy: -15.259
tors. eta vs tors. theta energy: 3.278
Dist. restrs. and SS energy: 13.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -531.656982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.656982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.533553 (E_RNA)
where:
Base-Base interactions energy: -367.014
where: short stacking energy: -154.745
Base-Backbone interact. energy: -1.508
local terms energy: -176.011706
where:
bonds (distance) C4'-P energy: -31.310
bonds (distance) P-C4' energy: -35.395
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -25.052
tors. eta vs tors. theta energy: -48.483
Dist. restrs. and SS energy: 12.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -504.209726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.209726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.146691 (E_RNA)
where:
Base-Base interactions energy: -347.168
where: short stacking energy: -140.225
Base-Backbone interact. energy: -2.849
local terms energy: -171.128987
where:
bonds (distance) C4'-P energy: -33.771
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -36.643
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -44.768
Dist. restrs. and SS energy: 16.937 (S_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: 324
Temperature: 1.000000
Total energy: -488.150988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.150988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.618486 (E_RNA)
where:
Base-Base interactions energy: -339.173
where: short stacking energy: -131.750
Base-Backbone interact. energy: -1.148
local terms energy: -153.297930
where:
bonds (distance) C4'-P energy: -29.708
bonds (distance) P-C4' energy: -28.548
flat angles C4'-P-C4' energy: -31.680
flat angles P-C4'-P energy: -19.585
tors. eta vs tors. theta energy: -43.776
Dist. restrs. and SS energy: 5.467 (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: 10
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -467.514144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.514144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.728280 (E_RNA)
where:
Base-Base interactions energy: -321.266
where: short stacking energy: -123.579
Base-Backbone interact. energy: -0.610
local terms energy: -161.851925
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -39.046
flat angles C4'-P-C4' energy: -31.400
flat angles P-C4'-P energy: -20.482
tors. eta vs tors. theta energy: -42.063
Dist. restrs. and SS energy: 16.214 (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: 5
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -410.873896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.873896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.092129 (E_RNA)
where:
Base-Base interactions energy: -293.999
where: short stacking energy: -119.580
Base-Backbone interact. energy: -0.273
local terms energy: -141.819989
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -33.397
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -23.765
tors. eta vs tors. theta energy: -22.359
Dist. restrs. and SS energy: 25.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 324
Temperature: 1.150000
Total energy: -327.068247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.068247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.171390 (E_RNA)
where:
Base-Base interactions energy: -216.383
where: short stacking energy: -96.728
Base-Backbone interact. energy: 1.379
local terms energy: -129.166798
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -29.985
flat angles C4'-P-C4' energy: -35.324
flat angles P-C4'-P energy: -13.204
tors. eta vs tors. theta energy: -24.590
Dist. restrs. and SS energy: 17.103 (S_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: 324
Temperature: 1.200000
Total energy: -320.224132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.224132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.004596 (E_RNA)
where:
Base-Base interactions energy: -199.675
where: short stacking energy: -98.713
Base-Backbone interact. energy: -0.373
local terms energy: -133.956309
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -33.603
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -17.596
tors. eta vs tors. theta energy: -28.194
Dist. restrs. and SS energy: 13.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -185.969865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.969865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.423087 (E_RNA)
where:
Base-Base interactions energy: -96.688
where: short stacking energy: -49.366
Base-Backbone interact. energy: -0.449
local terms energy: -101.285547
where:
bonds (distance) C4'-P energy: -32.310
bonds (distance) P-C4' energy: -29.534
flat angles C4'-P-C4' energy: -24.864
flat angles P-C4'-P energy: -11.465
tors. eta vs tors. theta energy: -3.113
Dist. restrs. and SS energy: 12.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -145.723262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.723262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.420012 (E_RNA)
where:
Base-Base interactions energy: -66.674
where: short stacking energy: -50.162
Base-Backbone interact. energy: 4.355
local terms energy: -98.100078
where:
bonds (distance) C4'-P energy: -27.181
bonds (distance) P-C4' energy: -33.527
flat angles C4'-P-C4' energy: -27.816
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: 3.606
Dist. restrs. and SS energy: 14.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -164.165922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.165922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.355225 (E_RNA)
where:
Base-Base interactions energy: -76.847
where: short stacking energy: -36.461
Base-Backbone interact. energy: -1.859
local terms energy: -94.649114
where:
bonds (distance) C4'-P energy: -28.053
bonds (distance) P-C4' energy: -23.040
flat angles C4'-P-C4' energy: -23.533
flat angles P-C4'-P energy: -19.399
tors. eta vs tors. theta energy: -0.623
Dist. restrs. and SS energy: 9.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -524.338026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.338026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.450772 (E_RNA)
where:
Base-Base interactions energy: -354.023
where: short stacking energy: -152.274
Base-Backbone interact. energy: -1.958
local terms energy: -178.469481
where:
bonds (distance) C4'-P energy: -33.071
bonds (distance) P-C4' energy: -35.385
flat angles C4'-P-C4' energy: -33.582
flat angles P-C4'-P energy: -26.160
tors. eta vs tors. theta energy: -50.271
Dist. restrs. and SS energy: 10.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -503.969841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.969841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.293217 (E_RNA)
where:
Base-Base interactions energy: -353.762
where: short stacking energy: -133.606
Base-Backbone interact. energy: -0.153
local terms energy: -161.378069
where:
bonds (distance) C4'-P energy: -31.055
bonds (distance) P-C4' energy: -31.746
flat angles C4'-P-C4' energy: -39.383
flat angles P-C4'-P energy: -16.483
tors. eta vs tors. theta energy: -42.712
Dist. restrs. and SS energy: 11.323 (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: 325
Temperature: 1.000000
Total energy: -482.353073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.353073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.648909 (E_RNA)
where:
Base-Base interactions energy: -343.051
where: short stacking energy: -139.637
Base-Backbone interact. energy: -3.018
local terms energy: -151.579911
where:
bonds (distance) C4'-P energy: -32.672
bonds (distance) P-C4' energy: -31.427
flat angles C4'-P-C4' energy: -26.384
flat angles P-C4'-P energy: -19.034
tors. eta vs tors. theta energy: -42.064
Dist. restrs. and SS energy: 15.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -447.287480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.287480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.822811 (E_RNA)
where:
Base-Base interactions energy: -319.355
where: short stacking energy: -130.329
Base-Backbone interact. energy: -1.206
local terms energy: -144.261425
where:
bonds (distance) C4'-P energy: -36.534
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -27.825
flat angles P-C4'-P energy: -17.498
tors. eta vs tors. theta energy: -38.957
Dist. restrs. and SS energy: 17.535 (S_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: 325
Temperature: 1.100000
Total energy: -412.076976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.076976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.131790 (E_RNA)
where:
Base-Base interactions energy: -283.595
where: short stacking energy: -110.329
Base-Backbone interact. energy: -0.067
local terms energy: -142.469449
where:
bonds (distance) C4'-P energy: -31.720
bonds (distance) P-C4' energy: -26.537
flat angles C4'-P-C4' energy: -36.515
flat angles P-C4'-P energy: -20.793
tors. eta vs tors. theta energy: -26.904
Dist. restrs. and SS energy: 14.055 (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: 9
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -380.501782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.501782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.469115 (E_RNA)
where:
Base-Base interactions energy: -245.039
where: short stacking energy: -102.347
Base-Backbone interact. energy: -0.921
local terms energy: -147.509537
where:
bonds (distance) C4'-P energy: -34.339
bonds (distance) P-C4' energy: -34.819
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -11.962
tors. eta vs tors. theta energy: -31.095
Dist. restrs. and SS energy: 12.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -288.551787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.551787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.055829 (E_RNA)
where:
Base-Base interactions energy: -170.192
where: short stacking energy: -84.626
Base-Backbone interact. energy: 1.915
local terms energy: -135.778474
where:
bonds (distance) C4'-P energy: -36.678
bonds (distance) P-C4' energy: -33.600
flat angles C4'-P-C4' energy: -30.326
flat angles P-C4'-P energy: -14.491
tors. eta vs tors. theta energy: -20.682
Dist. restrs. and SS energy: 15.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -169.977309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.977309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.721687 (E_RNA)
where:
Base-Base interactions energy: -75.994
where: short stacking energy: -55.391
Base-Backbone interact. energy: -1.070
local terms energy: -107.657126
where:
bonds (distance) C4'-P energy: -27.927
bonds (distance) P-C4' energy: -27.144
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -6.423
Dist. restrs. and SS energy: 14.744 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -163.391631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.391631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.152658 (E_RNA)
where:
Base-Base interactions energy: -82.634
where: short stacking energy: -55.061
Base-Backbone interact. energy: 5.565
local terms energy: -94.083880
where:
bonds (distance) C4'-P energy: -23.804
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -24.672
flat angles P-C4'-P energy: -12.743
tors. eta vs tors. theta energy: -5.161
Dist. restrs. and SS energy: 7.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 325
Temperature: 1.350000
Total energy: -129.460629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.460629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.246984 (E_RNA)
where:
Base-Base interactions energy: -46.873
where: short stacking energy: -29.061
Base-Backbone interact. energy: -1.130
local terms energy: -96.243829
where:
bonds (distance) C4'-P energy: -32.100
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -28.603
flat angles P-C4'-P energy: -16.940
tors. eta vs tors. theta energy: 11.194
Dist. restrs. and SS energy: 14.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -547.963185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.963185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.344150 (E_RNA)
where:
Base-Base interactions energy: -384.877
where: short stacking energy: -158.210
Base-Backbone interact. energy: -2.347
local terms energy: -173.120422
where:
bonds (distance) C4'-P energy: -33.771
bonds (distance) P-C4' energy: -28.690
flat angles C4'-P-C4' energy: -37.406
flat angles P-C4'-P energy: -25.258
tors. eta vs tors. theta energy: -47.996
Dist. restrs. and SS energy: 12.381 (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: 1
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -503.586514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.586514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.982149 (E_RNA)
where:
Base-Base interactions energy: -347.749
where: short stacking energy: -143.950
Base-Backbone interact. energy: 0.322
local terms energy: -163.555938
where:
bonds (distance) C4'-P energy: -32.794
bonds (distance) P-C4' energy: -35.112
flat angles C4'-P-C4' energy: -29.318
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -44.277
Dist. restrs. and SS energy: 7.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 326
Temperature: 1.000000
Total energy: -434.743940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.743940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.056355 (E_RNA)
where:
Base-Base interactions energy: -306.704
where: short stacking energy: -116.395
Base-Backbone interact. energy: -1.305
local terms energy: -144.912252
where:
bonds (distance) C4'-P energy: -23.996
bonds (distance) P-C4' energy: -30.289
flat angles C4'-P-C4' energy: -34.630
flat angles P-C4'-P energy: -26.872
tors. eta vs tors. theta energy: -29.126
Dist. restrs. and SS energy: 17.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -455.015773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.015773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.608482 (E_RNA)
where:
Base-Base interactions energy: -310.523
where: short stacking energy: -129.835
Base-Backbone interact. energy: -0.614
local terms energy: -159.471417
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -35.272
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -22.245
tors. eta vs tors. theta energy: -41.737
Dist. restrs. and SS energy: 15.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -405.924542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.924542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.820349 (E_RNA)
where:
Base-Base interactions energy: -285.228
where: short stacking energy: -114.406
Base-Backbone interact. energy: 0.212
local terms energy: -136.804107
where:
bonds (distance) C4'-P energy: -30.261
bonds (distance) P-C4' energy: -26.555
flat angles C4'-P-C4' energy: -29.972
flat angles P-C4'-P energy: -18.266
tors. eta vs tors. theta energy: -31.751
Dist. restrs. and SS energy: 15.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -383.829210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.829210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.033539 (E_RNA)
where:
Base-Base interactions energy: -273.196
where: short stacking energy: -106.689
Base-Backbone interact. energy: -0.300
local terms energy: -127.537561
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -21.335
Dist. restrs. and SS energy: 17.204 (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: 7
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -331.392103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.392103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.753182 (E_RNA)
where:
Base-Base interactions energy: -218.945
where: short stacking energy: -97.259
Base-Backbone interact. energy: -0.010
local terms energy: -125.798396
where:
bonds (distance) C4'-P energy: -20.517
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -28.823
flat angles P-C4'-P energy: -23.193
tors. eta vs tors. theta energy: -26.355
Dist. restrs. and SS energy: 13.361 (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: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -159.615156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.615156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.125386 (E_RNA)
where:
Base-Base interactions energy: -79.204
where: short stacking energy: -49.284
Base-Backbone interact. energy: 0.494
local terms energy: -95.193233
where:
bonds (distance) C4'-P energy: -22.371
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -30.025
flat angles P-C4'-P energy: -17.462
tors. eta vs tors. theta energy: 3.908
Dist. restrs. and SS energy: 10.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.778 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 326
Temperature: 1.300000
Total energy: -139.656044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.656044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.767573 (E_RNA)
where:
Base-Base interactions energy: -58.471
where: short stacking energy: -40.209
Base-Backbone interact. energy: 1.322
local terms energy: -92.618745
where:
bonds (distance) C4'-P energy: -24.965
bonds (distance) P-C4' energy: -22.678
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -18.875
tors. eta vs tors. theta energy: 2.285
Dist. restrs. and SS energy: 10.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -148.512746 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.512746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.363961 (E_RNA)
where:
Base-Base interactions energy: -54.070
where: short stacking energy: -41.857
Base-Backbone interact. energy: -0.866
local terms energy: -110.427231
where:
bonds (distance) C4'-P energy: -24.151
bonds (distance) P-C4' energy: -31.869
flat angles C4'-P-C4' energy: -28.966
flat angles P-C4'-P energy: -25.164
tors. eta vs tors. theta energy: -0.277
Dist. restrs. and SS energy: 16.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -542.681674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.681674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.534913 (E_RNA)
where:
Base-Base interactions energy: -375.085
where: short stacking energy: -146.238
Base-Backbone interact. energy: -1.454
local terms energy: -178.996405
where:
bonds (distance) C4'-P energy: -36.096
bonds (distance) P-C4' energy: -37.913
flat angles C4'-P-C4' energy: -37.814
flat angles P-C4'-P energy: -23.971
tors. eta vs tors. theta energy: -43.203
Dist. restrs. and SS energy: 12.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 327
Temperature: 0.950000
Total energy: -511.381843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.381843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.362311 (E_RNA)
where:
Base-Base interactions energy: -350.143
where: short stacking energy: -138.533
Base-Backbone interact. energy: 0.690
local terms energy: -168.908872
where:
bonds (distance) C4'-P energy: -35.249
bonds (distance) P-C4' energy: -27.794
flat angles C4'-P-C4' energy: -38.137
flat angles P-C4'-P energy: -18.329
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 6.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -447.565049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.565049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.824603 (E_RNA)
where:
Base-Base interactions energy: -311.676
where: short stacking energy: -124.993
Base-Backbone interact. energy: 2.705
local terms energy: -156.901392
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -34.516
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -36.797
Dist. restrs. and SS energy: 17.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 327
Temperature: 1.050000
Total energy: -480.332258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.332258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.878499 (E_RNA)
where:
Base-Base interactions energy: -331.034
where: short stacking energy: -136.838
Base-Backbone interact. energy: -1.525
local terms energy: -160.319753
where:
bonds (distance) C4'-P energy: -30.295
bonds (distance) P-C4' energy: -35.502
flat angles C4'-P-C4' energy: -33.398
flat angles P-C4'-P energy: -22.043
tors. eta vs tors. theta energy: -39.081
Dist. restrs. and SS energy: 12.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -424.745658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.745658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.882622 (E_RNA)
where:
Base-Base interactions energy: -285.269
where: short stacking energy: -120.604
Base-Backbone interact. energy: -0.542
local terms energy: -154.072081
where:
bonds (distance) C4'-P energy: -34.720
bonds (distance) P-C4' energy: -32.857
flat angles C4'-P-C4' energy: -21.219
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -42.116
Dist. restrs. and SS energy: 15.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -373.796652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.796652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.015415 (E_RNA)
where:
Base-Base interactions energy: -251.232
where: short stacking energy: -99.554
Base-Backbone interact. energy: 1.529
local terms energy: -140.311849
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -35.994
flat angles C4'-P-C4' energy: -31.833
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -19.805
Dist. restrs. and SS energy: 16.219 (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: 7
=====================================
Write number: 327
Temperature: 1.200000
Total energy: -323.479520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.479520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.801345 (E_RNA)
where:
Base-Base interactions energy: -218.235
where: short stacking energy: -106.050
Base-Backbone interact. energy: -1.527
local terms energy: -121.038558
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -27.966
flat angles C4'-P-C4' energy: -25.093
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -24.674
Dist. restrs. and SS energy: 17.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -168.660915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.660915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.504900 (E_RNA)
where:
Base-Base interactions energy: -100.745
where: short stacking energy: -52.408
Base-Backbone interact. energy: -0.768
local terms energy: -85.991926
where:
bonds (distance) C4'-P energy: -17.850
bonds (distance) P-C4' energy: -30.600
flat angles C4'-P-C4' energy: -24.734
flat angles P-C4'-P energy: -18.228
tors. eta vs tors. theta energy: 5.420
Dist. restrs. and SS energy: 18.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -156.370349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.370349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.036512 (E_RNA)
where:
Base-Base interactions energy: -83.269
where: short stacking energy: -29.032
Base-Backbone interact. energy: -2.297
local terms energy: -86.469921
where:
bonds (distance) C4'-P energy: -18.521
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -22.349
flat angles P-C4'-P energy: -15.956
tors. eta vs tors. theta energy: 1.270
Dist. restrs. and SS energy: 15.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -147.426675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.426675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.317224 (E_RNA)
where:
Base-Base interactions energy: -57.554
where: short stacking energy: -30.138
Base-Backbone interact. energy: -0.592
local terms energy: -101.171485
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -26.702
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -12.553
tors. eta vs tors. theta energy: -1.122
Dist. restrs. and SS energy: 11.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -549.389877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.389877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.678689 (E_RNA)
where:
Base-Base interactions energy: -389.803
where: short stacking energy: -159.956
Base-Backbone interact. energy: -1.335
local terms energy: -171.540843
where:
bonds (distance) C4'-P energy: -35.117
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -23.219
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 13.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -508.837938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.837938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.852773 (E_RNA)
where:
Base-Base interactions energy: -345.676
where: short stacking energy: -144.003
Base-Backbone interact. energy: -1.263
local terms energy: -169.212461
where:
bonds (distance) C4'-P energy: -27.370
bonds (distance) P-C4' energy: -35.377
flat angles C4'-P-C4' energy: -40.432
flat angles P-C4'-P energy: -23.335
tors. eta vs tors. theta energy: -42.698
Dist. restrs. and SS energy: 7.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.299 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -482.951555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.951555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.744486 (E_RNA)
where:
Base-Base interactions energy: -343.314
where: short stacking energy: -127.221
Base-Backbone interact. energy: -2.308
local terms energy: -151.122967
where:
bonds (distance) C4'-P energy: -28.154
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -25.212
flat angles P-C4'-P energy: -25.172
tors. eta vs tors. theta energy: -41.961
Dist. restrs. and SS energy: 13.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -422.272884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.272884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.440535 (E_RNA)
where:
Base-Base interactions energy: -286.130
where: short stacking energy: -115.684
Base-Backbone interact. energy: -0.772
local terms energy: -149.538927
where:
bonds (distance) C4'-P energy: -29.016
bonds (distance) P-C4' energy: -34.563
flat angles C4'-P-C4' energy: -33.650
flat angles P-C4'-P energy: -21.384
tors. eta vs tors. theta energy: -30.927
Dist. restrs. and SS energy: 14.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 328
Temperature: 1.100000
Total energy: -365.254308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.254308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.497599 (E_RNA)
where:
Base-Base interactions energy: -249.622
where: short stacking energy: -90.265
Base-Backbone interact. energy: -0.646
local terms energy: -126.229432
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -26.768
flat angles C4'-P-C4' energy: -31.919
flat angles P-C4'-P energy: -22.280
tors. eta vs tors. theta energy: -16.733
Dist. restrs. and SS energy: 11.243 (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: 9
=====================================
Write number: 328
Temperature: 1.150000
Total energy: -404.387209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.387209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.972740 (E_RNA)
where:
Base-Base interactions energy: -278.798
where: short stacking energy: -105.913
Base-Backbone interact. energy: -0.255
local terms energy: -137.920077
where:
bonds (distance) C4'-P energy: -26.362
bonds (distance) P-C4' energy: -29.249
flat angles C4'-P-C4' energy: -27.336
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -33.921
Dist. restrs. and SS energy: 12.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -325.774147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.774147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.635645 (E_RNA)
where:
Base-Base interactions energy: -210.659
where: short stacking energy: -109.200
Base-Backbone interact. energy: -1.011
local terms energy: -126.340305
where:
bonds (distance) C4'-P energy: -30.842
bonds (distance) P-C4' energy: -22.511
flat angles C4'-P-C4' energy: -27.400
flat angles P-C4'-P energy: -19.537
tors. eta vs tors. theta energy: -26.050
Dist. restrs. and SS energy: 10.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -159.478640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.478640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.093716 (E_RNA)
where:
Base-Base interactions energy: -74.261
where: short stacking energy: -42.883
Base-Backbone interact. energy: -0.401
local terms energy: -104.431246
where:
bonds (distance) C4'-P energy: -24.630
bonds (distance) P-C4' energy: -34.948
flat angles C4'-P-C4' energy: -24.392
flat angles P-C4'-P energy: -14.012
tors. eta vs tors. theta energy: -6.450
Dist. restrs. and SS energy: 19.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 328
Temperature: 1.300000
Total energy: -184.825635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.825635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.565439 (E_RNA)
where:
Base-Base interactions energy: -81.734
where: short stacking energy: -58.706
Base-Backbone interact. energy: 1.184
local terms energy: -120.015570
where:
bonds (distance) C4'-P energy: -29.807
bonds (distance) P-C4' energy: -33.933
flat angles C4'-P-C4' energy: -26.602
flat angles P-C4'-P energy: -18.774
tors. eta vs tors. theta energy: -10.900
Dist. restrs. and SS energy: 15.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -155.818567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.818567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.918516 (E_RNA)
where:
Base-Base interactions energy: -74.461
where: short stacking energy: -50.425
Base-Backbone interact. energy: 3.401
local terms energy: -96.857704
where:
bonds (distance) C4'-P energy: -27.563
bonds (distance) P-C4' energy: -24.048
flat angles C4'-P-C4' energy: -23.898
flat angles P-C4'-P energy: -20.574
tors. eta vs tors. theta energy: -0.775
Dist. restrs. and SS energy: 12.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -544.983240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.983240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.977437 (E_RNA)
where:
Base-Base interactions energy: -387.590
where: short stacking energy: -152.667
Base-Backbone interact. energy: -2.264
local terms energy: -166.122923
where:
bonds (distance) C4'-P energy: -31.807
bonds (distance) P-C4' energy: -32.552
flat angles C4'-P-C4' energy: -36.800
flat angles P-C4'-P energy: -18.452
tors. eta vs tors. theta energy: -46.512
Dist. restrs. and SS energy: 10.994 (S_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: 329
Temperature: 0.950000
Total energy: -500.398244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.398244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.592465 (E_RNA)
where:
Base-Base interactions energy: -355.705
where: short stacking energy: -150.397
Base-Backbone interact. energy: 0.918
local terms energy: -158.805365
where:
bonds (distance) C4'-P energy: -27.929
bonds (distance) P-C4' energy: -30.587
flat angles C4'-P-C4' energy: -35.784
flat angles P-C4'-P energy: -24.034
tors. eta vs tors. theta energy: -40.471
Dist. restrs. and SS energy: 13.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -503.692722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.692722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.342794 (E_RNA)
where:
Base-Base interactions energy: -356.365
where: short stacking energy: -148.920
Base-Backbone interact. energy: -2.018
local terms energy: -156.960087
where:
bonds (distance) C4'-P energy: -31.441
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -18.868
tors. eta vs tors. theta energy: -42.177
Dist. restrs. and SS energy: 11.650 (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: 10
=====================================
Write number: 329
Temperature: 1.050000
Total energy: -436.217417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.217417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.269757 (E_RNA)
where:
Base-Base interactions energy: -316.580
where: short stacking energy: -127.738
Base-Backbone interact. energy: -0.719
local terms energy: -137.085100
where:
bonds (distance) C4'-P energy: -28.774
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -35.193
flat angles P-C4'-P energy: -14.143
tors. eta vs tors. theta energy: -31.662
Dist. restrs. and SS energy: 18.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -364.601347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.601347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.792062 (E_RNA)
where:
Base-Base interactions energy: -251.123
where: short stacking energy: -95.525
Base-Backbone interact. energy: 0.013
local terms energy: -131.682611
where:
bonds (distance) C4'-P energy: -29.323
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -30.302
flat angles P-C4'-P energy: -23.207
tors. eta vs tors. theta energy: -17.942
Dist. restrs. and SS energy: 18.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -404.024089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.024089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.830095 (E_RNA)
where:
Base-Base interactions energy: -271.555
where: short stacking energy: -107.896
Base-Backbone interact. energy: -0.302
local terms energy: -143.973226
where:
bonds (distance) C4'-P energy: -32.609
bonds (distance) P-C4' energy: -27.974
flat angles C4'-P-C4' energy: -30.953
flat angles P-C4'-P energy: -15.570
tors. eta vs tors. theta energy: -36.867
Dist. restrs. and SS energy: 11.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -331.436185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.436185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.320855 (E_RNA)
where:
Base-Base interactions energy: -223.465
where: short stacking energy: -105.430
Base-Backbone interact. energy: -0.345
local terms energy: -119.511464
where:
bonds (distance) C4'-P energy: -29.799
bonds (distance) P-C4' energy: -17.158
flat angles C4'-P-C4' energy: -31.636
flat angles P-C4'-P energy: -14.785
tors. eta vs tors. theta energy: -26.134
Dist. restrs. and SS energy: 11.885 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -157.402280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.402280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.559148 (E_RNA)
where:
Base-Base interactions energy: -81.427
where: short stacking energy: -46.031
Base-Backbone interact. energy: 0.420
local terms energy: -91.552206
where:
bonds (distance) C4'-P energy: -27.270
bonds (distance) P-C4' energy: -24.583
flat angles C4'-P-C4' energy: -28.435
flat angles P-C4'-P energy: -13.529
tors. eta vs tors. theta energy: 2.265
Dist. restrs. and SS energy: 15.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 329
Temperature: 1.300000
Total energy: -155.050167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.050167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.785974 (E_RNA)
where:
Base-Base interactions energy: -80.787
where: short stacking energy: -50.118
Base-Backbone interact. energy: -0.051
local terms energy: -91.947546
where:
bonds (distance) C4'-P energy: -29.761
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -20.928
flat angles P-C4'-P energy: -6.724
tors. eta vs tors. theta energy: -6.983
Dist. restrs. and SS energy: 17.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -150.029922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.029922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.299686 (E_RNA)
where:
Base-Base interactions energy: -72.319
where: short stacking energy: -52.144
Base-Backbone interact. energy: 1.695
local terms energy: -95.676395
where:
bonds (distance) C4'-P energy: -23.334
bonds (distance) P-C4' energy: -31.248
flat angles C4'-P-C4' energy: -23.566
flat angles P-C4'-P energy: -15.199
tors. eta vs tors. theta energy: -2.329
Dist. restrs. and SS energy: 16.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -553.475678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.475678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -566.538027 (E_RNA)
where:
Base-Base interactions energy: -400.739
where: short stacking energy: -155.892
Base-Backbone interact. energy: -0.127
local terms energy: -165.671848
where:
bonds (distance) C4'-P energy: -29.795
bonds (distance) P-C4' energy: -34.382
flat angles C4'-P-C4' energy: -35.403
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -47.582
Dist. restrs. and SS energy: 13.062 (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: 1
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -492.413441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.413441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.462797 (E_RNA)
where:
Base-Base interactions energy: -341.699
where: short stacking energy: -135.114
Base-Backbone interact. energy: -0.810
local terms energy: -160.953497
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -37.264
flat angles C4'-P-C4' energy: -31.155
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -41.273
Dist. restrs. and SS energy: 11.049 (S_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: 330
Temperature: 1.000000
Total energy: -486.748526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.748526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.469536 (E_RNA)
where:
Base-Base interactions energy: -344.655
where: short stacking energy: -133.293
Base-Backbone interact. energy: -1.921
local terms energy: -152.892935
where:
bonds (distance) C4'-P energy: -24.442
bonds (distance) P-C4' energy: -28.461
flat angles C4'-P-C4' energy: -37.982
flat angles P-C4'-P energy: -24.826
tors. eta vs tors. theta energy: -37.182
Dist. restrs. and SS energy: 12.721 (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: 10
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -448.038943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.038943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.776722 (E_RNA)
where:
Base-Base interactions energy: -326.457
where: short stacking energy: -129.332
Base-Backbone interact. energy: -0.414
local terms energy: -135.905500
where:
bonds (distance) C4'-P energy: -24.746
bonds (distance) P-C4' energy: -26.661
flat angles C4'-P-C4' energy: -32.040
flat angles P-C4'-P energy: -17.900
tors. eta vs tors. theta energy: -34.560
Dist. restrs. and SS energy: 14.738 (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: 9
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -400.456435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.456435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.777464 (E_RNA)
where:
Base-Base interactions energy: -267.356
where: short stacking energy: -93.638
Base-Backbone interact. energy: -0.881
local terms energy: -144.540089
where:
bonds (distance) C4'-P energy: -29.256
bonds (distance) P-C4' energy: -32.437
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -20.551
tors. eta vs tors. theta energy: -32.580
Dist. restrs. and SS energy: 12.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -360.021374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.021374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.134238 (E_RNA)
where:
Base-Base interactions energy: -247.845
where: short stacking energy: -97.733
Base-Backbone interact. energy: -1.313
local terms energy: -125.976897
where:
bonds (distance) C4'-P energy: -29.837
bonds (distance) P-C4' energy: -27.583
flat angles C4'-P-C4' energy: -32.905
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: -21.139
Dist. restrs. and SS energy: 15.113 (S_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: 330
Temperature: 1.200000
Total energy: -307.467311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.467311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.500371 (E_RNA)
where:
Base-Base interactions energy: -178.068
where: short stacking energy: -74.531
Base-Backbone interact. energy: -2.411
local terms energy: -141.173619
where:
bonds (distance) C4'-P energy: -32.218
bonds (distance) P-C4' energy: -34.855
flat angles C4'-P-C4' energy: -36.521
flat angles P-C4'-P energy: -20.851
tors. eta vs tors. theta energy: -16.727
Dist. restrs. and SS energy: 14.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 330
Temperature: 1.250000
Total energy: -187.099555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.099555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.922339 (E_RNA)
where:
Base-Base interactions energy: -88.210
where: short stacking energy: -58.310
Base-Backbone interact. energy: -0.888
local terms energy: -109.824786
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -32.624
flat angles C4'-P-C4' energy: -22.020
flat angles P-C4'-P energy: -15.345
tors. eta vs tors. theta energy: -8.668
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: 9, replica: 4
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -146.695217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.695217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.906013 (E_RNA)
where:
Base-Base interactions energy: -65.571
where: short stacking energy: -46.355
Base-Backbone interact. energy: 0.005
local terms energy: -99.339314
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -29.530
flat angles C4'-P-C4' energy: -26.844
flat angles P-C4'-P energy: -17.554
tors. eta vs tors. theta energy: 4.060
Dist. restrs. and SS energy: 18.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -140.871015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.871015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.555872 (E_RNA)
where:
Base-Base interactions energy: -61.234
where: short stacking energy: -35.338
Base-Backbone interact. energy: -0.674
local terms energy: -94.647293
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -27.176
flat angles C4'-P-C4' energy: -26.969
flat angles P-C4'-P energy: -11.036
tors. eta vs tors. theta energy: 0.637
Dist. restrs. and SS energy: 15.685 (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: 3
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -552.002442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.002442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.615443 (E_RNA)
where:
Base-Base interactions energy: -391.978
where: short stacking energy: -162.124
Base-Backbone interact. energy: -1.228
local terms energy: -170.409944
where:
bonds (distance) C4'-P energy: -32.542
bonds (distance) P-C4' energy: -35.741
flat angles C4'-P-C4' energy: -28.624
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -49.940
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: 2, replica: 2
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -486.953250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.953250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.915111 (E_RNA)
where:
Base-Base interactions energy: -338.947
where: short stacking energy: -141.317
Base-Backbone interact. energy: 1.232
local terms energy: -162.199591
where:
bonds (distance) C4'-P energy: -30.403
bonds (distance) P-C4' energy: -36.067
flat angles C4'-P-C4' energy: -33.464
flat angles P-C4'-P energy: -19.233
tors. eta vs tors. theta energy: -43.032
Dist. restrs. and SS energy: 12.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -466.464690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.464690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.538906 (E_RNA)
where:
Base-Base interactions energy: -324.394
where: short stacking energy: -133.828
Base-Backbone interact. energy: -1.297
local terms energy: -154.848158
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -35.561
flat angles P-C4'-P energy: -19.020
tors. eta vs tors. theta energy: -41.824
Dist. restrs. and SS energy: 14.074 (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: 10
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -427.886674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.886674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.348594 (E_RNA)
where:
Base-Base interactions energy: -282.963
where: short stacking energy: -112.863
Base-Backbone interact. energy: -0.293
local terms energy: -160.092448
where:
bonds (distance) C4'-P energy: -35.559
bonds (distance) P-C4' energy: -27.997
flat angles C4'-P-C4' energy: -38.205
flat angles P-C4'-P energy: -20.218
tors. eta vs tors. theta energy: -38.114
Dist. restrs. and SS energy: 15.462 (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: 9
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -383.761923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.761923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.099985 (E_RNA)
where:
Base-Base interactions energy: -253.630
where: short stacking energy: -115.711
Base-Backbone interact. energy: -1.327
local terms energy: -142.142978
where:
bonds (distance) C4'-P energy: -25.806
bonds (distance) P-C4' energy: -32.522
flat angles C4'-P-C4' energy: -29.125
flat angles P-C4'-P energy: -22.042
tors. eta vs tors. theta energy: -32.648
Dist. restrs. and SS energy: 13.338 (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: 5
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -359.933705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.933705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.061332 (E_RNA)
where:
Base-Base interactions energy: -260.446
where: short stacking energy: -99.166
Base-Backbone interact. energy: -1.180
local terms energy: -111.434828
where:
bonds (distance) C4'-P energy: -29.765
bonds (distance) P-C4' energy: -30.343
flat angles C4'-P-C4' energy: -25.232
flat angles P-C4'-P energy: -11.727
tors. eta vs tors. theta energy: -14.368
Dist. restrs. and SS energy: 13.128 (S_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: 331
Temperature: 1.200000
Total energy: -251.637866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.637866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.707207 (E_RNA)
where:
Base-Base interactions energy: -145.942
where: short stacking energy: -76.454
Base-Backbone interact. energy: -1.305
local terms energy: -115.459307
where:
bonds (distance) C4'-P energy: -27.340
bonds (distance) P-C4' energy: -28.643
flat angles C4'-P-C4' energy: -25.135
flat angles P-C4'-P energy: -17.105
tors. eta vs tors. theta energy: -17.236
Dist. restrs. and SS energy: 11.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -174.189749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.189749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.331967 (E_RNA)
where:
Base-Base interactions energy: -95.260
where: short stacking energy: -46.054
Base-Backbone interact. energy: -0.437
local terms energy: -91.634367
where:
bonds (distance) C4'-P energy: -18.339
bonds (distance) P-C4' energy: -25.048
flat angles C4'-P-C4' energy: -25.778
flat angles P-C4'-P energy: -16.815
tors. eta vs tors. theta energy: -5.654
Dist. restrs. and SS energy: 13.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -160.092728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.092728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.475368 (E_RNA)
where:
Base-Base interactions energy: -82.267
where: short stacking energy: -56.990
Base-Backbone interact. energy: 2.732
local terms energy: -99.939819
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -33.356
flat angles C4'-P-C4' energy: -20.559
flat angles P-C4'-P energy: -15.343
tors. eta vs tors. theta energy: -2.433
Dist. restrs. and SS energy: 19.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 331
Temperature: 1.350000
Total energy: -144.434628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.434628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.326416 (E_RNA)
where:
Base-Base interactions energy: -43.641
where: short stacking energy: -33.458
Base-Backbone interact. energy: -0.480
local terms energy: -109.204761
where:
bonds (distance) C4'-P energy: -30.402
bonds (distance) P-C4' energy: -32.908
flat angles C4'-P-C4' energy: -19.521
flat angles P-C4'-P energy: -18.727
tors. eta vs tors. theta energy: -7.647
Dist. restrs. and SS energy: 8.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -543.903805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.903805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.696879 (E_RNA)
where:
Base-Base interactions energy: -376.306
where: short stacking energy: -151.172
Base-Backbone interact. energy: -1.290
local terms energy: -177.100204
where:
bonds (distance) C4'-P energy: -31.189
bonds (distance) P-C4' energy: -37.318
flat angles C4'-P-C4' energy: -34.049
flat angles P-C4'-P energy: -24.971
tors. eta vs tors. theta energy: -49.574
Dist. restrs. and SS energy: 10.793 (S_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: 332
Temperature: 0.950000
Total energy: -497.578358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.578358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.588665 (E_RNA)
where:
Base-Base interactions energy: -352.273
where: short stacking energy: -141.983
Base-Backbone interact. energy: -1.381
local terms energy: -155.934470
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -32.430
flat angles C4'-P-C4' energy: -33.417
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -43.140
Dist. restrs. and SS energy: 12.010 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -484.751114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.751114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.203187 (E_RNA)
where:
Base-Base interactions energy: -337.660
where: short stacking energy: -131.170
Base-Backbone interact. energy: -0.207
local terms energy: -157.335702
where:
bonds (distance) C4'-P energy: -34.966
bonds (distance) P-C4' energy: -23.847
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -27.619
tors. eta vs tors. theta energy: -38.632
Dist. restrs. and SS energy: 10.452 (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: 10
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -448.100025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.100025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.582608 (E_RNA)
where:
Base-Base interactions energy: -309.000
where: short stacking energy: -127.025
Base-Backbone interact. energy: -0.161
local terms energy: -154.421119
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -38.528
flat angles C4'-P-C4' energy: -29.127
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -40.663
Dist. restrs. and SS energy: 15.483 (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: 9
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -392.688517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.688517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.722626 (E_RNA)
where:
Base-Base interactions energy: -260.908
where: short stacking energy: -109.026
Base-Backbone interact. energy: -0.648
local terms energy: -148.262797
where:
bonds (distance) C4'-P energy: -30.152
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -25.677
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -33.071
Dist. restrs. and SS energy: 15.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.096 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -328.235449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.235449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.961295 (E_RNA)
where:
Base-Base interactions energy: -215.778
where: short stacking energy: -81.067
Base-Backbone interact. energy: -0.608
local terms energy: -123.575767
where:
bonds (distance) C4'-P energy: -14.182
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -33.798
flat angles P-C4'-P energy: -24.909
tors. eta vs tors. theta energy: -18.243
Dist. restrs. and SS energy: 11.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 332
Temperature: 1.200000
Total energy: -267.415578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.415578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.131128 (E_RNA)
where:
Base-Base interactions energy: -163.052
where: short stacking energy: -76.979
Base-Backbone interact. energy: -0.765
local terms energy: -116.313705
where:
bonds (distance) C4'-P energy: -24.732
bonds (distance) P-C4' energy: -29.691
flat angles C4'-P-C4' energy: -32.807
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -9.561
Dist. restrs. and SS energy: 12.716 (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: 6
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -164.958852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.958852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.614423 (E_RNA)
where:
Base-Base interactions energy: -85.361
where: short stacking energy: -56.749
Base-Backbone interact. energy: -0.881
local terms energy: -90.371632
where:
bonds (distance) C4'-P energy: -18.955
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: 2.640
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: 9, replica: 8
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -160.445407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.445407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.061130 (E_RNA)
where:
Base-Base interactions energy: -67.267
where: short stacking energy: -44.135
Base-Backbone interact. energy: -0.493
local terms energy: -103.301365
where:
bonds (distance) C4'-P energy: -32.822
bonds (distance) P-C4' energy: -37.458
flat angles C4'-P-C4' energy: -23.991
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: 5.662
Dist. restrs. and SS energy: 10.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -130.674155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.674155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.390277 (E_RNA)
where:
Base-Base interactions energy: -54.922
where: short stacking energy: -41.429
Base-Backbone interact. energy: -0.420
local terms energy: -95.047917
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -26.171
flat angles C4'-P-C4' energy: -18.556
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: -0.959
Dist. restrs. and SS energy: 19.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -545.278630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.278630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.626082 (E_RNA)
where:
Base-Base interactions energy: -369.983
where: short stacking energy: -153.139
Base-Backbone interact. energy: -2.792
local terms energy: -184.850723
where:
bonds (distance) C4'-P energy: -33.261
bonds (distance) P-C4' energy: -34.314
flat angles C4'-P-C4' energy: -39.457
flat angles P-C4'-P energy: -28.744
tors. eta vs tors. theta energy: -49.075
Dist. restrs. and SS energy: 12.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -500.185615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.185615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.577108 (E_RNA)
where:
Base-Base interactions energy: -354.010
where: short stacking energy: -141.604
Base-Backbone interact. energy: -0.333
local terms energy: -160.233965
where:
bonds (distance) C4'-P energy: -28.604
bonds (distance) P-C4' energy: -37.029
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -24.865
tors. eta vs tors. theta energy: -35.426
Dist. restrs. and SS energy: 14.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 333
Temperature: 1.000000
Total energy: -473.149131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.149131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.542448 (E_RNA)
where:
Base-Base interactions energy: -333.836
where: short stacking energy: -120.755
Base-Backbone interact. energy: -1.054
local terms energy: -147.652472
where:
bonds (distance) C4'-P energy: -38.171
bonds (distance) P-C4' energy: -30.922
flat angles C4'-P-C4' energy: -28.363
flat angles P-C4'-P energy: -16.544
tors. eta vs tors. theta energy: -33.653
Dist. restrs. and SS energy: 9.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -435.652454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.652454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.985667 (E_RNA)
where:
Base-Base interactions energy: -314.426
where: short stacking energy: -119.052
Base-Backbone interact. energy: 4.394
local terms energy: -141.953142
where:
bonds (distance) C4'-P energy: -24.242
bonds (distance) P-C4' energy: -29.688
flat angles C4'-P-C4' energy: -32.346
flat angles P-C4'-P energy: -23.520
tors. eta vs tors. theta energy: -32.157
Dist. restrs. and SS energy: 16.333 (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: 9
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -384.425003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.425003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.689554 (E_RNA)
where:
Base-Base interactions energy: -261.694
where: short stacking energy: -114.590
Base-Backbone interact. energy: 0.144
local terms energy: -136.140405
where:
bonds (distance) C4'-P energy: -23.869
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -31.959
flat angles P-C4'-P energy: -16.179
tors. eta vs tors. theta energy: -32.293
Dist. restrs. and SS energy: 13.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -278.833492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.833492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.199240 (E_RNA)
where:
Base-Base interactions energy: -174.038
where: short stacking energy: -93.498
Base-Backbone interact. energy: -0.338
local terms energy: -118.822728
where:
bonds (distance) C4'-P energy: -24.686
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -28.654
flat angles P-C4'-P energy: -16.114
tors. eta vs tors. theta energy: -18.389
Dist. restrs. and SS energy: 14.366 (S_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: 333
Temperature: 1.200000
Total energy: -262.989246 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.989246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.800561 (E_RNA)
where:
Base-Base interactions energy: -150.462
where: short stacking energy: -76.668
Base-Backbone interact. energy: -1.124
local terms energy: -127.214737
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -32.947
flat angles P-C4'-P energy: -23.221
tors. eta vs tors. theta energy: -11.625
Dist. restrs. and SS energy: 15.811 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -159.170268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.170268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.915794 (E_RNA)
where:
Base-Base interactions energy: -56.512
where: short stacking energy: -42.359
Base-Backbone interact. energy: -1.186
local terms energy: -115.218212
where:
bonds (distance) C4'-P energy: -32.023
bonds (distance) P-C4' energy: -37.248
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -16.382
tors. eta vs tors. theta energy: -1.309
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: 9, replica: 6
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -145.518260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.518260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.330723 (E_RNA)
where:
Base-Base interactions energy: -66.899
where: short stacking energy: -35.338
Base-Backbone interact. energy: 0.550
local terms energy: -86.981595
where:
bonds (distance) C4'-P energy: -26.950
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -27.356
flat angles P-C4'-P energy: -16.183
tors. eta vs tors. theta energy: 9.617
Dist. restrs. and SS energy: 7.812 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -141.191724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.191724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.834178 (E_RNA)
where:
Base-Base interactions energy: -65.416
where: short stacking energy: -42.649
Base-Backbone interact. energy: -0.033
local terms energy: -90.385111
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -18.042
tors. eta vs tors. theta energy: 4.336
Dist. restrs. and SS energy: 14.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -541.165485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.165485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.234097 (E_RNA)
where:
Base-Base interactions energy: -383.090
where: short stacking energy: -155.590
Base-Backbone interact. energy: -4.022
local terms energy: -166.122209
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -35.603
flat angles C4'-P-C4' energy: -31.983
flat angles P-C4'-P energy: -19.235
tors. eta vs tors. theta energy: -45.812
Dist. restrs. and SS energy: 12.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -506.235471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.235471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.590385 (E_RNA)
where:
Base-Base interactions energy: -355.305
where: short stacking energy: -143.136
Base-Backbone interact. energy: -1.014
local terms energy: -162.271145
where:
bonds (distance) C4'-P energy: -36.211
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -34.605
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -43.299
Dist. restrs. and SS energy: 12.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -447.640204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.640204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.227530 (E_RNA)
where:
Base-Base interactions energy: -308.936
where: short stacking energy: -126.956
Base-Backbone interact. energy: 0.634
local terms energy: -156.925863
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -34.330
flat angles C4'-P-C4' energy: -29.538
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -42.448
Dist. restrs. and SS energy: 17.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -459.997727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.997727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.047213 (E_RNA)
where:
Base-Base interactions energy: -309.519
where: short stacking energy: -116.275
Base-Backbone interact. energy: -2.433
local terms energy: -157.094544
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -33.519
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -20.526
tors. eta vs tors. theta energy: -34.089
Dist. restrs. and SS energy: 9.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -386.080984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.834968 (E_RNA)
where:
Base-Base interactions energy: -241.840
where: short stacking energy: -104.354
Base-Backbone interact. energy: -0.060
local terms energy: -155.035284
where:
bonds (distance) C4'-P energy: -34.132
bonds (distance) P-C4' energy: -37.172
flat angles C4'-P-C4' energy: -32.435
flat angles P-C4'-P energy: -21.084
tors. eta vs tors. theta energy: -30.212
Dist. restrs. and SS energy: 10.754 (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: 334
Temperature: 1.150000
Total energy: -265.425370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.425370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.859724 (E_RNA)
where:
Base-Base interactions energy: -153.048
where: short stacking energy: -78.170
Base-Backbone interact. energy: -0.334
local terms energy: -129.477856
where:
bonds (distance) C4'-P energy: -29.213
bonds (distance) P-C4' energy: -36.428
flat angles C4'-P-C4' energy: -26.420
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -17.673
Dist. restrs. and SS energy: 17.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -295.831273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.831273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.030768 (E_RNA)
where:
Base-Base interactions energy: -215.650
where: short stacking energy: -90.748
Base-Backbone interact. energy: 7.227
local terms energy: -115.607438
where:
bonds (distance) C4'-P energy: -25.068
bonds (distance) P-C4' energy: -30.727
flat angles C4'-P-C4' energy: -36.187
flat angles P-C4'-P energy: -17.530
tors. eta vs tors. theta energy: -6.095
Dist. restrs. and SS energy: 28.199 (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: 8
=====================================
Write number: 334
Temperature: 1.250000
Total energy: -169.960030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.960030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.882169 (E_RNA)
where:
Base-Base interactions energy: -90.648
where: short stacking energy: -58.180
Base-Backbone interact. energy: 0.156
local terms energy: -97.389383
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -24.002
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -8.500
tors. eta vs tors. theta energy: -5.182
Dist. restrs. and SS energy: 17.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -165.743348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.743348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.037096 (E_RNA)
where:
Base-Base interactions energy: -79.947
where: short stacking energy: -51.175
Base-Backbone interact. energy: -0.953
local terms energy: -101.408957
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -26.278
flat angles C4'-P-C4' energy: -22.983
flat angles P-C4'-P energy: -15.694
tors. eta vs tors. theta energy: -12.061
Dist. restrs. and SS energy: 16.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -169.789355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.789355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.998776 (E_RNA)
where:
Base-Base interactions energy: -98.878
where: short stacking energy: -47.815
Base-Backbone interact. energy: -0.598
local terms energy: -92.122845
where:
bonds (distance) C4'-P energy: -28.584
bonds (distance) P-C4' energy: -28.059
flat angles C4'-P-C4' energy: -19.766
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: 2.115
Dist. restrs. and SS energy: 20.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.601 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -534.944138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.944138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.305608 (E_RNA)
where:
Base-Base interactions energy: -367.633
where: short stacking energy: -152.558
Base-Backbone interact. energy: 0.046
local terms energy: -179.718759
where:
bonds (distance) C4'-P energy: -36.269
bonds (distance) P-C4' energy: -32.234
flat angles C4'-P-C4' energy: -38.568
flat angles P-C4'-P energy: -26.499
tors. eta vs tors. theta energy: -46.149
Dist. restrs. and SS energy: 12.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -505.549358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.549358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.984415 (E_RNA)
where:
Base-Base interactions energy: -353.138
where: short stacking energy: -147.340
Base-Backbone interact. energy: -0.815
local terms energy: -165.032064
where:
bonds (distance) C4'-P energy: -32.743
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -35.188
flat angles P-C4'-P energy: -21.740
tors. eta vs tors. theta energy: -43.183
Dist. restrs. and SS energy: 13.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -455.657997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.657997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.254652 (E_RNA)
where:
Base-Base interactions energy: -316.586
where: short stacking energy: -141.591
Base-Backbone interact. energy: -0.263
local terms energy: -161.405469
where:
bonds (distance) C4'-P energy: -33.685
bonds (distance) P-C4' energy: -28.979
flat angles C4'-P-C4' energy: -32.878
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -41.795
Dist. restrs. and SS energy: 22.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -440.814955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.814955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.656246 (E_RNA)
where:
Base-Base interactions energy: -298.697
where: short stacking energy: -132.191
Base-Backbone interact. energy: -0.840
local terms energy: -149.118745
where:
bonds (distance) C4'-P energy: -25.107
bonds (distance) P-C4' energy: -28.387
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -41.610
Dist. restrs. and SS energy: 7.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -408.067420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.067420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.452867 (E_RNA)
where:
Base-Base interactions energy: -280.940
where: short stacking energy: -124.690
Base-Backbone interact. energy: -0.574
local terms energy: -147.938904
where:
bonds (distance) C4'-P energy: -33.035
bonds (distance) P-C4' energy: -33.641
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -22.212
tors. eta vs tors. theta energy: -29.165
Dist. restrs. and SS energy: 21.385 (S_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: 335
Temperature: 1.150000
Total energy: -307.601364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.601364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.648522 (E_RNA)
where:
Base-Base interactions energy: -196.285
where: short stacking energy: -92.007
Base-Backbone interact. energy: 0.224
local terms energy: -132.587236
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -34.850
flat angles C4'-P-C4' energy: -33.812
flat angles P-C4'-P energy: -18.805
tors. eta vs tors. theta energy: -15.929
Dist. restrs. and SS energy: 21.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -316.326205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.326205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.059269 (E_RNA)
where:
Base-Base interactions energy: -214.150
where: short stacking energy: -82.686
Base-Backbone interact. energy: -0.718
local terms energy: -118.191501
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -30.272
flat angles C4'-P-C4' energy: -32.740
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -15.009
Dist. restrs. and SS energy: 16.733 (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: 8
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -176.429667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.429667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.201868 (E_RNA)
where:
Base-Base interactions energy: -86.218
where: short stacking energy: -53.854
Base-Backbone interact. energy: 0.838
local terms energy: -102.822139
where:
bonds (distance) C4'-P energy: -29.804
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -27.516
flat angles P-C4'-P energy: -13.690
tors. eta vs tors. theta energy: -2.392
Dist. restrs. and SS energy: 11.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -161.753053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.753053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.105765 (E_RNA)
where:
Base-Base interactions energy: -81.434
where: short stacking energy: -39.400
Base-Backbone interact. energy: -0.818
local terms energy: -93.853765
where:
bonds (distance) C4'-P energy: -25.983
bonds (distance) P-C4' energy: -27.800
flat angles C4'-P-C4' energy: -27.098
flat angles P-C4'-P energy: -15.368
tors. eta vs tors. theta energy: 2.395
Dist. restrs. and SS energy: 14.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -123.449606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.449606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.658079 (E_RNA)
where:
Base-Base interactions energy: -44.511
where: short stacking energy: -35.909
Base-Backbone interact. energy: -0.594
local terms energy: -92.552477
where:
bonds (distance) C4'-P energy: -33.370
bonds (distance) P-C4' energy: -20.744
flat angles C4'-P-C4' energy: -21.149
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -1.505
Dist. restrs. and SS energy: 14.208 (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: 3
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -529.956145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.956145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.487344 (E_RNA)
where:
Base-Base interactions energy: -376.493
where: short stacking energy: -151.330
Base-Backbone interact. energy: -2.656
local terms energy: -163.338349
where:
bonds (distance) C4'-P energy: -36.160
bonds (distance) P-C4' energy: -31.524
flat angles C4'-P-C4' energy: -25.494
flat angles P-C4'-P energy: -28.189
tors. eta vs tors. theta energy: -41.971
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: 2, replica: 2
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -494.934199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.934199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.146973 (E_RNA)
where:
Base-Base interactions energy: -342.598
where: short stacking energy: -141.203
Base-Backbone interact. energy: -1.019
local terms energy: -161.529982
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -30.288
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -42.416
Dist. restrs. and SS energy: 10.213 (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: 10
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -454.335149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.335149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.416761 (E_RNA)
where:
Base-Base interactions energy: -305.253
where: short stacking energy: -132.020
Base-Backbone interact. energy: -0.220
local terms energy: -163.944005
where:
bonds (distance) C4'-P energy: -32.536
bonds (distance) P-C4' energy: -30.259
flat angles C4'-P-C4' energy: -33.909
flat angles P-C4'-P energy: -23.791
tors. eta vs tors. theta energy: -43.450
Dist. restrs. and SS energy: 15.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -459.899178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.899178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.885879 (E_RNA)
where:
Base-Base interactions energy: -316.606
where: short stacking energy: -136.654
Base-Backbone interact. energy: -0.599
local terms energy: -148.681691
where:
bonds (distance) C4'-P energy: -34.484
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -27.768
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -36.098
Dist. restrs. and SS energy: 5.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -403.631365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.631365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.821785 (E_RNA)
where:
Base-Base interactions energy: -269.017
where: short stacking energy: -107.452
Base-Backbone interact. energy: -0.084
local terms energy: -145.720361
where:
bonds (distance) C4'-P energy: -25.594
bonds (distance) P-C4' energy: -29.060
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -23.750
tors. eta vs tors. theta energy: -35.240
Dist. restrs. and SS energy: 11.190 (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: 5
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -308.978164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.978164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.492865 (E_RNA)
where:
Base-Base interactions energy: -206.896
where: short stacking energy: -79.635
Base-Backbone interact. energy: -0.888
local terms energy: -115.709495
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -36.498
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -13.372
Dist. restrs. and SS energy: 14.515 (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: 7
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -292.212090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.212090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.561253 (E_RNA)
where:
Base-Base interactions energy: -178.168
where: short stacking energy: -85.772
Base-Backbone interact. energy: -0.339
local terms energy: -129.054371
where:
bonds (distance) C4'-P energy: -35.695
bonds (distance) P-C4' energy: -32.470
flat angles C4'-P-C4' energy: -17.703
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -20.956
Dist. restrs. and SS energy: 15.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -186.360772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.360772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.506630 (E_RNA)
where:
Base-Base interactions energy: -100.457
where: short stacking energy: -68.663
Base-Backbone interact. energy: -0.715
local terms energy: -104.335237
where:
bonds (distance) C4'-P energy: -23.256
bonds (distance) P-C4' energy: -26.268
flat angles C4'-P-C4' energy: -29.502
flat angles P-C4'-P energy: -22.675
tors. eta vs tors. theta energy: -2.634
Dist. restrs. and SS energy: 19.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 336
Temperature: 1.300000
Total energy: -141.278214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.278214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.935355 (E_RNA)
where:
Base-Base interactions energy: -61.150
where: short stacking energy: -25.599
Base-Backbone interact. energy: -0.975
local terms energy: -92.810160
where:
bonds (distance) C4'-P energy: -28.406
bonds (distance) P-C4' energy: -31.187
flat angles C4'-P-C4' energy: -20.523
flat angles P-C4'-P energy: -14.031
tors. eta vs tors. theta energy: 1.337
Dist. restrs. and SS energy: 13.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -160.185901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.185901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.563583 (E_RNA)
where:
Base-Base interactions energy: -71.949
where: short stacking energy: -40.789
Base-Backbone interact. energy: -0.282
local terms energy: -102.333196
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -34.277
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -14.853
tors. eta vs tors. theta energy: 1.922
Dist. restrs. and SS energy: 14.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -533.878231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.878231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.142566 (E_RNA)
where:
Base-Base interactions energy: -373.361
where: short stacking energy: -155.650
Base-Backbone interact. energy: -0.603
local terms energy: -170.179231
where:
bonds (distance) C4'-P energy: -31.810
bonds (distance) P-C4' energy: -29.116
flat angles C4'-P-C4' energy: -34.116
flat angles P-C4'-P energy: -24.521
tors. eta vs tors. theta energy: -50.615
Dist. restrs. and SS energy: 10.264 (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: 10
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -463.315710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.315710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.740957 (E_RNA)
where:
Base-Base interactions energy: -323.915
where: short stacking energy: -143.238
Base-Backbone interact. energy: -0.579
local terms energy: -157.246844
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -34.452
flat angles C4'-P-C4' energy: -31.118
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -39.186
Dist. restrs. and SS energy: 18.425 (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: 337
Temperature: 1.000000
Total energy: -484.115551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.115551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.663778 (E_RNA)
where:
Base-Base interactions energy: -333.174
where: short stacking energy: -131.248
Base-Backbone interact. energy: -1.011
local terms energy: -161.478094
where:
bonds (distance) C4'-P energy: -32.298
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -34.198
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -43.914
Dist. restrs. and SS energy: 11.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 337
Temperature: 1.050000
Total energy: -437.274995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.274995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.112805 (E_RNA)
where:
Base-Base interactions energy: -306.753
where: short stacking energy: -121.574
Base-Backbone interact. energy: -0.768
local terms energy: -140.591311
where:
bonds (distance) C4'-P energy: -27.756
bonds (distance) P-C4' energy: -37.019
flat angles C4'-P-C4' energy: -31.229
flat angles P-C4'-P energy: -10.758
tors. eta vs tors. theta energy: -33.830
Dist. restrs. and SS energy: 10.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -372.429372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.429372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.139135 (E_RNA)
where:
Base-Base interactions energy: -251.075
where: short stacking energy: -101.590
Base-Backbone interact. energy: -0.293
local terms energy: -141.771871
where:
bonds (distance) C4'-P energy: -27.463
bonds (distance) P-C4' energy: -35.186
flat angles C4'-P-C4' energy: -31.774
flat angles P-C4'-P energy: -22.892
tors. eta vs tors. theta energy: -24.458
Dist. restrs. and SS energy: 20.710 (S_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: 337
Temperature: 1.150000
Total energy: -323.796992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.796992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.588506 (E_RNA)
where:
Base-Base interactions energy: -206.062
where: short stacking energy: -86.349
Base-Backbone interact. energy: -1.784
local terms energy: -129.742328
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -27.372
flat angles C4'-P-C4' energy: -32.971
flat angles P-C4'-P energy: -28.894
tors. eta vs tors. theta energy: -15.328
Dist. restrs. and SS energy: 13.792 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -285.125779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.125779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.986425 (E_RNA)
where:
Base-Base interactions energy: -170.851
where: short stacking energy: -80.327
Base-Backbone interact. energy: -0.776
local terms energy: -133.359360
where:
bonds (distance) C4'-P energy: -33.559
bonds (distance) P-C4' energy: -35.202
flat angles C4'-P-C4' energy: -29.714
flat angles P-C4'-P energy: -15.276
tors. eta vs tors. theta energy: -19.609
Dist. restrs. and SS energy: 19.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -180.845371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.845371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.577660 (E_RNA)
where:
Base-Base interactions energy: -88.111
where: short stacking energy: -35.964
Base-Backbone interact. energy: -0.424
local terms energy: -103.042825
where:
bonds (distance) C4'-P energy: -29.080
bonds (distance) P-C4' energy: -37.095
flat angles C4'-P-C4' energy: -24.180
flat angles P-C4'-P energy: -14.325
tors. eta vs tors. theta energy: 1.637
Dist. restrs. and SS energy: 10.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -155.052858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.052858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.054363 (E_RNA)
where:
Base-Base interactions energy: -71.875
where: short stacking energy: -42.570
Base-Backbone interact. energy: 4.204
local terms energy: -108.383838
where:
bonds (distance) C4'-P energy: -26.065
bonds (distance) P-C4' energy: -34.700
flat angles C4'-P-C4' energy: -22.711
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -5.261
Dist. restrs. and SS energy: 21.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -140.834175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.834175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.381119 (E_RNA)
where:
Base-Base interactions energy: -62.297
where: short stacking energy: -42.405
Base-Backbone interact. energy: -2.960
local terms energy: -96.124390
where:
bonds (distance) C4'-P energy: -32.995
bonds (distance) P-C4' energy: -27.596
flat angles C4'-P-C4' energy: -22.540
flat angles P-C4'-P energy: -9.930
tors. eta vs tors. theta energy: -3.063
Dist. restrs. and SS energy: 20.547 (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: 3
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -547.858917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.858917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.327086 (E_RNA)
where:
Base-Base interactions energy: -370.278
where: short stacking energy: -167.242
Base-Backbone interact. energy: -2.457
local terms energy: -185.592589
where:
bonds (distance) C4'-P energy: -37.168
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -38.492
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -52.468
Dist. restrs. and SS energy: 10.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -486.597847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.597847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.846003 (E_RNA)
where:
Base-Base interactions energy: -335.111
where: short stacking energy: -146.466
Base-Backbone interact. energy: -0.639
local terms energy: -166.095990
where:
bonds (distance) C4'-P energy: -32.367
bonds (distance) P-C4' energy: -35.711
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -24.396
tors. eta vs tors. theta energy: -42.089
Dist. restrs. and SS energy: 15.248 (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: 2
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -490.603643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.603643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.997098 (E_RNA)
where:
Base-Base interactions energy: -345.806
where: short stacking energy: -139.551
Base-Backbone interact. energy: -1.800
local terms energy: -156.391363
where:
bonds (distance) C4'-P energy: -25.460
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -28.502
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -39.290
Dist. restrs. and SS energy: 13.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -459.033791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.033791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.033124 (E_RNA)
where:
Base-Base interactions energy: -318.963
where: short stacking energy: -124.975
Base-Backbone interact. energy: 0.298
local terms energy: -148.368249
where:
bonds (distance) C4'-P energy: -28.212
bonds (distance) P-C4' energy: -35.059
flat angles C4'-P-C4' energy: -34.118
flat angles P-C4'-P energy: -15.536
tors. eta vs tors. theta energy: -35.443
Dist. restrs. and SS energy: 7.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 338
Temperature: 1.100000
Total energy: -324.442439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.442439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.992828 (E_RNA)
where:
Base-Base interactions energy: -209.659
where: short stacking energy: -93.898
Base-Backbone interact. energy: -1.340
local terms energy: -126.994028
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -31.618
flat angles C4'-P-C4' energy: -26.406
flat angles P-C4'-P energy: -19.635
tors. eta vs tors. theta energy: -18.249
Dist. restrs. and SS energy: 13.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -340.404440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.404440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.325149 (E_RNA)
where:
Base-Base interactions energy: -225.307
where: short stacking energy: -109.351
Base-Backbone interact. energy: -0.328
local terms energy: -137.690289
where:
bonds (distance) C4'-P energy: -31.015
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -32.817
flat angles P-C4'-P energy: -21.380
tors. eta vs tors. theta energy: -25.048
Dist. restrs. and SS energy: 22.921 (S_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: 338
Temperature: 1.200000
Total energy: -254.995466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.995466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.729873 (E_RNA)
where:
Base-Base interactions energy: -132.162
where: short stacking energy: -75.166
Base-Backbone interact. energy: -0.384
local terms energy: -135.183254
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -36.619
flat angles C4'-P-C4' energy: -29.608
flat angles P-C4'-P energy: -23.730
tors. eta vs tors. theta energy: -15.101
Dist. restrs. and SS energy: 12.734 (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: 6
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -174.441594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.441594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.510022 (E_RNA)
where:
Base-Base interactions energy: -95.819
where: short stacking energy: -37.748
Base-Backbone interact. energy: 4.222
local terms energy: -96.912836
where:
bonds (distance) C4'-P energy: -33.911
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -21.287
flat angles P-C4'-P energy: -14.249
tors. eta vs tors. theta energy: 3.632
Dist. restrs. and SS energy: 14.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -178.742031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.742031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.251532 (E_RNA)
where:
Base-Base interactions energy: -98.940
where: short stacking energy: -60.422
Base-Backbone interact. energy: -0.981
local terms energy: -105.872088
where:
bonds (distance) C4'-P energy: -21.017
bonds (distance) P-C4' energy: -33.130
flat angles C4'-P-C4' energy: -28.751
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -5.229
Dist. restrs. and SS energy: 26.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.542 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 338
Temperature: 1.350000
Total energy: -160.634053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.634053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.838813 (E_RNA)
where:
Base-Base interactions energy: -75.356
where: short stacking energy: -49.283
Base-Backbone interact. energy: 1.079
local terms energy: -106.567844
where:
bonds (distance) C4'-P energy: -21.765
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -29.847
tors. eta vs tors. theta energy: 1.191
Dist. restrs. and SS energy: 20.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -524.982494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.982494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.347411 (E_RNA)
where:
Base-Base interactions energy: -362.832
where: short stacking energy: -136.065
Base-Backbone interact. energy: -3.661
local terms energy: -171.854405
where:
bonds (distance) C4'-P energy: -30.874
bonds (distance) P-C4' energy: -35.136
flat angles C4'-P-C4' energy: -36.860
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -44.514
Dist. restrs. and SS energy: 13.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 339
Temperature: 0.950000
Total energy: -517.487386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.487386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.923189 (E_RNA)
where:
Base-Base interactions energy: -354.068
where: short stacking energy: -139.925
Base-Backbone interact. energy: 0.819
local terms energy: -177.674219
where:
bonds (distance) C4'-P energy: -35.373
bonds (distance) P-C4' energy: -34.907
flat angles C4'-P-C4' energy: -37.146
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -46.316
Dist. restrs. and SS energy: 13.436 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -447.673939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.673939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.604791 (E_RNA)
where:
Base-Base interactions energy: -310.342
where: short stacking energy: -130.174
Base-Backbone interact. energy: -0.397
local terms energy: -151.865910
where:
bonds (distance) C4'-P energy: -34.205
bonds (distance) P-C4' energy: -23.456
flat angles C4'-P-C4' energy: -38.029
flat angles P-C4'-P energy: -18.615
tors. eta vs tors. theta energy: -37.560
Dist. restrs. and SS energy: 14.931 (S_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: 339
Temperature: 1.050000
Total energy: -461.483305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.483305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.962186 (E_RNA)
where:
Base-Base interactions energy: -328.731
where: short stacking energy: -132.667
Base-Backbone interact. energy: -0.824
local terms energy: -142.407101
where:
bonds (distance) C4'-P energy: -26.072
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -16.943
tors. eta vs tors. theta energy: -34.907
Dist. restrs. and SS energy: 10.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -345.119690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.119690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.584451 (E_RNA)
where:
Base-Base interactions energy: -229.258
where: short stacking energy: -97.937
Base-Backbone interact. energy: -0.595
local terms energy: -130.793220
where:
bonds (distance) C4'-P energy: -31.586
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -18.922
Dist. restrs. and SS energy: 15.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -367.343119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.343119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.194356 (E_RNA)
where:
Base-Base interactions energy: -257.019
where: short stacking energy: -105.922
Base-Backbone interact. energy: -0.075
local terms energy: -130.099902
where:
bonds (distance) C4'-P energy: -23.338
bonds (distance) P-C4' energy: -26.640
flat angles C4'-P-C4' energy: -29.703
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -30.959
Dist. restrs. and SS energy: 19.851 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -260.062577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.062577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.091101 (E_RNA)
where:
Base-Base interactions energy: -146.185
where: short stacking energy: -80.052
Base-Backbone interact. energy: -1.635
local terms energy: -124.271467
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -34.821
flat angles C4'-P-C4' energy: -25.805
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -13.299
Dist. restrs. and SS energy: 12.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -203.611647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.611647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.975112 (E_RNA)
where:
Base-Base interactions energy: -105.594
where: short stacking energy: -59.787
Base-Backbone interact. energy: 0.650
local terms energy: -118.030886
where:
bonds (distance) C4'-P energy: -25.638
bonds (distance) P-C4' energy: -37.002
flat angles C4'-P-C4' energy: -28.963
flat angles P-C4'-P energy: -18.633
tors. eta vs tors. theta energy: -7.796
Dist. restrs. and SS energy: 19.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -140.148922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.148922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.610749 (E_RNA)
where:
Base-Base interactions energy: -63.674
where: short stacking energy: -26.216
Base-Backbone interact. energy: -0.555
local terms energy: -94.381795
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -23.663
flat angles C4'-P-C4' energy: -25.646
flat angles P-C4'-P energy: -20.213
tors. eta vs tors. theta energy: 2.744
Dist. restrs. and SS energy: 18.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -133.471965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.471965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.183943 (E_RNA)
where:
Base-Base interactions energy: -58.812
where: short stacking energy: -52.349
Base-Backbone interact. energy: 0.245
local terms energy: -95.617504
where:
bonds (distance) C4'-P energy: -18.818
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -13.851
tors. eta vs tors. theta energy: -4.184
Dist. restrs. and SS energy: 20.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -513.711593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.711593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.316648 (E_RNA)
where:
Base-Base interactions energy: -366.262
where: short stacking energy: -145.436
Base-Backbone interact. energy: -0.624
local terms energy: -160.048940
where:
bonds (distance) C4'-P energy: -25.881
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -33.328
flat angles P-C4'-P energy: -20.047
tors. eta vs tors. theta energy: -47.113
Dist. restrs. and SS energy: 12.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -501.406959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.406959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.872619 (E_RNA)
where:
Base-Base interactions energy: -345.391
where: short stacking energy: -138.414
Base-Backbone interact. energy: -1.388
local terms energy: -167.093369
where:
bonds (distance) C4'-P energy: -33.631
bonds (distance) P-C4' energy: -34.136
flat angles C4'-P-C4' energy: -36.640
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -43.957
Dist. restrs. and SS energy: 12.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 340
Temperature: 1.000000
Total energy: -449.497224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.497224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.056755 (E_RNA)
where:
Base-Base interactions energy: -307.288
where: short stacking energy: -131.597
Base-Backbone interact. energy: -0.666
local terms energy: -154.103199
where:
bonds (distance) C4'-P energy: -31.708
bonds (distance) P-C4' energy: -30.009
flat angles C4'-P-C4' energy: -36.244
flat angles P-C4'-P energy: -21.509
tors. eta vs tors. theta energy: -34.633
Dist. restrs. and SS energy: 12.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -438.497589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.497589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.101270 (E_RNA)
where:
Base-Base interactions energy: -299.569
where: short stacking energy: -118.740
Base-Backbone interact. energy: -0.571
local terms energy: -155.961043
where:
bonds (distance) C4'-P energy: -28.249
bonds (distance) P-C4' energy: -35.722
flat angles C4'-P-C4' energy: -34.543
flat angles P-C4'-P energy: -24.519
tors. eta vs tors. theta energy: -32.926
Dist. restrs. and SS energy: 17.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -415.705118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.705118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.812242 (E_RNA)
where:
Base-Base interactions energy: -287.546
where: short stacking energy: -123.737
Base-Backbone interact. energy: -0.600
local terms energy: -140.666703
where:
bonds (distance) C4'-P energy: -27.590
bonds (distance) P-C4' energy: -24.488
flat angles C4'-P-C4' energy: -28.732
flat angles P-C4'-P energy: -24.115
tors. eta vs tors. theta energy: -35.742
Dist. restrs. and SS energy: 13.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -326.023612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.023612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.103284 (E_RNA)
where:
Base-Base interactions energy: -216.533
where: short stacking energy: -104.371
Base-Backbone interact. energy: -0.807
local terms energy: -120.763251
where:
bonds (distance) C4'-P energy: -27.257
bonds (distance) P-C4' energy: -29.146
flat angles C4'-P-C4' energy: -29.029
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -19.546
Dist. restrs. and SS energy: 12.080 (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: 8
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -250.410188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.410188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.826572 (E_RNA)
where:
Base-Base interactions energy: -148.212
where: short stacking energy: -85.867
Base-Backbone interact. energy: -2.050
local terms energy: -120.707668
where:
bonds (distance) C4'-P energy: -34.454
bonds (distance) P-C4' energy: -32.851
flat angles C4'-P-C4' energy: -25.161
flat angles P-C4'-P energy: -14.175
tors. eta vs tors. theta energy: -14.066
Dist. restrs. and SS energy: 20.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -219.990368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.990368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.227147 (E_RNA)
where:
Base-Base interactions energy: -125.615
where: short stacking energy: -69.055
Base-Backbone interact. energy: -0.879
local terms energy: -110.733718
where:
bonds (distance) C4'-P energy: -30.190
bonds (distance) P-C4' energy: -26.519
flat angles C4'-P-C4' energy: -26.729
flat angles P-C4'-P energy: -19.226
tors. eta vs tors. theta energy: -8.070
Dist. restrs. and SS energy: 17.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -143.085970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.085970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.574560 (E_RNA)
where:
Base-Base interactions energy: -58.392
where: short stacking energy: -35.407
Base-Backbone interact. energy: -1.868
local terms energy: -99.313914
where:
bonds (distance) C4'-P energy: -28.447
bonds (distance) P-C4' energy: -32.702
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -13.636
tors. eta vs tors. theta energy: -1.039
Dist. restrs. and SS energy: 16.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 340
Temperature: 1.350000
Total energy: -137.131415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.131415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.059076 (E_RNA)
where:
Base-Base interactions energy: -68.868
where: short stacking energy: -45.943
Base-Backbone interact. energy: -1.131
local terms energy: -88.061010
where:
bonds (distance) C4'-P energy: -25.910
bonds (distance) P-C4' energy: -20.497
flat angles C4'-P-C4' energy: -24.146
flat angles P-C4'-P energy: -15.422
tors. eta vs tors. theta energy: -2.085
Dist. restrs. and SS energy: 20.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -542.390904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.390904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.356551 (E_RNA)
where:
Base-Base interactions energy: -388.694
where: short stacking energy: -148.839
Base-Backbone interact. energy: -1.886
local terms energy: -166.776288
where:
bonds (distance) C4'-P energy: -29.169
bonds (distance) P-C4' energy: -37.152
flat angles C4'-P-C4' energy: -33.522
flat angles P-C4'-P energy: -20.148
tors. eta vs tors. theta energy: -46.784
Dist. restrs. and SS energy: 14.966 (S_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: 341
Temperature: 0.950000
Total energy: -493.679577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.679577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.687795 (E_RNA)
where:
Base-Base interactions energy: -340.691
where: short stacking energy: -136.741
Base-Backbone interact. energy: -2.164
local terms energy: -162.833552
where:
bonds (distance) C4'-P energy: -31.417
bonds (distance) P-C4' energy: -37.551
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -41.272
Dist. restrs. and SS energy: 12.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 341
Temperature: 1.000000
Total energy: -485.691923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.691923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.807559 (E_RNA)
where:
Base-Base interactions energy: -333.405
where: short stacking energy: -121.479
Base-Backbone interact. energy: -1.796
local terms energy: -159.606134
where:
bonds (distance) C4'-P energy: -35.765
bonds (distance) P-C4' energy: -37.510
flat angles C4'-P-C4' energy: -32.693
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: -33.962
Dist. restrs. and SS energy: 9.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -429.910886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.910886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.788580 (E_RNA)
where:
Base-Base interactions energy: -295.003
where: short stacking energy: -124.620
Base-Backbone interact. energy: -0.490
local terms energy: -147.295279
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -30.812
flat angles P-C4'-P energy: -24.867
tors. eta vs tors. theta energy: -37.288
Dist. restrs. and SS energy: 12.878 (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: 10
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -433.811098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.811098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.507820 (E_RNA)
where:
Base-Base interactions energy: -293.180
where: short stacking energy: -119.913
Base-Backbone interact. energy: -0.138
local terms energy: -157.498814
where:
bonds (distance) C4'-P energy: -33.866
bonds (distance) P-C4' energy: -36.670
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -20.037
tors. eta vs tors. theta energy: -34.860
Dist. restrs. and SS energy: 16.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -295.203410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.203410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.063126 (E_RNA)
where:
Base-Base interactions energy: -190.895
where: short stacking energy: -97.184
Base-Backbone interact. energy: -0.706
local terms energy: -124.462122
where:
bonds (distance) C4'-P energy: -30.605
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -27.555
flat angles P-C4'-P energy: -20.323
tors. eta vs tors. theta energy: -14.720
Dist. restrs. and SS energy: 20.860 (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: 5
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -300.091569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.091569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.767489 (E_RNA)
where:
Base-Base interactions energy: -188.761
where: short stacking energy: -82.935
Base-Backbone interact. energy: 1.330
local terms energy: -124.337095
where:
bonds (distance) C4'-P energy: -25.955
bonds (distance) P-C4' energy: -28.080
flat angles C4'-P-C4' energy: -26.136
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -18.441
Dist. restrs. and SS energy: 11.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -241.074291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.074291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.769666 (E_RNA)
where:
Base-Base interactions energy: -121.457
where: short stacking energy: -65.544
Base-Backbone interact. energy: -2.060
local terms energy: -127.253119
where:
bonds (distance) C4'-P energy: -33.124
bonds (distance) P-C4' energy: -31.564
flat angles C4'-P-C4' energy: -21.953
flat angles P-C4'-P energy: -21.503
tors. eta vs tors. theta energy: -19.109
Dist. restrs. and SS energy: 9.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -152.709354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.709354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.131273 (E_RNA)
where:
Base-Base interactions energy: -71.346
where: short stacking energy: -38.350
Base-Backbone interact. energy: -1.428
local terms energy: -87.357945
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -24.372
flat angles C4'-P-C4' energy: -19.738
flat angles P-C4'-P energy: -17.046
tors. eta vs tors. theta energy: 4.365
Dist. restrs. and SS energy: 7.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 341
Temperature: 1.350000
Total energy: -138.534205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.534205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.738989 (E_RNA)
where:
Base-Base interactions energy: -58.309
where: short stacking energy: -49.116
Base-Backbone interact. energy: -0.738
local terms energy: -92.692596
where:
bonds (distance) C4'-P energy: -32.561
bonds (distance) P-C4' energy: -23.358
flat angles C4'-P-C4' energy: -19.071
flat angles P-C4'-P energy: -17.454
tors. eta vs tors. theta energy: -0.248
Dist. restrs. and SS energy: 13.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -545.591812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.591812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.936335 (E_RNA)
where:
Base-Base interactions energy: -389.988
where: short stacking energy: -154.851
Base-Backbone interact. energy: -1.184
local terms energy: -169.764033
where:
bonds (distance) C4'-P energy: -36.526
bonds (distance) P-C4' energy: -29.626
flat angles C4'-P-C4' energy: -33.110
flat angles P-C4'-P energy: -24.816
tors. eta vs tors. theta energy: -45.686
Dist. restrs. and SS energy: 15.345 (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: 2
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -506.742501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.742501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.154221 (E_RNA)
where:
Base-Base interactions energy: -343.211
where: short stacking energy: -128.158
Base-Backbone interact. energy: -2.239
local terms energy: -173.704674
where:
bonds (distance) C4'-P energy: -29.865
bonds (distance) P-C4' energy: -37.246
flat angles C4'-P-C4' energy: -37.464
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -44.977
Dist. restrs. and SS energy: 12.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -415.602797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.602797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.037520 (E_RNA)
where:
Base-Base interactions energy: -285.066
where: short stacking energy: -120.466
Base-Backbone interact. energy: 0.137
local terms energy: -148.108934
where:
bonds (distance) C4'-P energy: -35.097
bonds (distance) P-C4' energy: -26.125
flat angles C4'-P-C4' energy: -29.432
flat angles P-C4'-P energy: -23.675
tors. eta vs tors. theta energy: -33.781
Dist. restrs. and SS energy: 17.435 (S_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: 342
Temperature: 1.050000
Total energy: -487.194732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.194732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.768193 (E_RNA)
where:
Base-Base interactions energy: -340.577
where: short stacking energy: -128.680
Base-Backbone interact. energy: 0.145
local terms energy: -158.336367
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -32.479
flat angles C4'-P-C4' energy: -32.763
flat angles P-C4'-P energy: -23.883
tors. eta vs tors. theta energy: -38.105
Dist. restrs. and SS energy: 11.573 (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: 10
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -426.932520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.932520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.732414 (E_RNA)
where:
Base-Base interactions energy: -290.424
where: short stacking energy: -116.051
Base-Backbone interact. energy: -0.860
local terms energy: -149.448532
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -30.415
flat angles C4'-P-C4' energy: -29.884
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -35.335
Dist. restrs. and SS energy: 13.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -280.073414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.073414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.902066 (E_RNA)
where:
Base-Base interactions energy: -177.396
where: short stacking energy: -73.221
Base-Backbone interact. energy: -0.485
local terms energy: -115.021358
where:
bonds (distance) C4'-P energy: -37.925
bonds (distance) P-C4' energy: -26.795
flat angles C4'-P-C4' energy: -20.933
flat angles P-C4'-P energy: -14.817
tors. eta vs tors. theta energy: -14.551
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: 7, replica: 5
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -301.349155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.349155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.700940 (E_RNA)
where:
Base-Base interactions energy: -200.697
where: short stacking energy: -72.115
Base-Backbone interact. energy: 0.276
local terms energy: -115.279730
where:
bonds (distance) C4'-P energy: -20.799
bonds (distance) P-C4' energy: -37.505
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -14.368
Dist. restrs. and SS energy: 14.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -210.538043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.538043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.686301 (E_RNA)
where:
Base-Base interactions energy: -103.740
where: short stacking energy: -70.435
Base-Backbone interact. energy: -0.401
local terms energy: -119.544865
where:
bonds (distance) C4'-P energy: -17.778
bonds (distance) P-C4' energy: -34.435
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -14.165
Dist. restrs. and SS energy: 13.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -159.389700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.389700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.567466 (E_RNA)
where:
Base-Base interactions energy: -72.415
where: short stacking energy: -39.357
Base-Backbone interact. energy: 4.577
local terms energy: -102.729446
where:
bonds (distance) C4'-P energy: -27.051
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -29.237
flat angles P-C4'-P energy: -17.560
tors. eta vs tors. theta energy: 1.868
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: 10, replica: 4
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -134.930638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.930638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.853814 (E_RNA)
where:
Base-Base interactions energy: -60.535
where: short stacking energy: -46.469
Base-Backbone interact. energy: 0.277
local terms energy: -89.596155
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -14.157
flat angles P-C4'-P energy: -10.896
tors. eta vs tors. theta energy: -7.312
Dist. restrs. and SS energy: 14.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -536.440722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.440722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.527828 (E_RNA)
where:
Base-Base interactions energy: -375.722
where: short stacking energy: -149.119
Base-Backbone interact. energy: -2.084
local terms energy: -169.721115
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -31.150
flat angles C4'-P-C4' energy: -32.143
flat angles P-C4'-P energy: -28.129
tors. eta vs tors. theta energy: -47.376
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: 2, replica: 2
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -511.438862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.438862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.756452 (E_RNA)
where:
Base-Base interactions energy: -360.890
where: short stacking energy: -145.647
Base-Backbone interact. energy: -1.431
local terms energy: -161.435137
where:
bonds (distance) C4'-P energy: -32.506
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -36.052
flat angles P-C4'-P energy: -20.705
tors. eta vs tors. theta energy: -43.778
Dist. restrs. and SS energy: 12.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -431.616265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.616265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.427897 (E_RNA)
where:
Base-Base interactions energy: -302.619
where: short stacking energy: -125.799
Base-Backbone interact. energy: -0.155
local terms energy: -146.654109
where:
bonds (distance) C4'-P energy: -27.583
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -32.083
flat angles P-C4'-P energy: -21.971
tors. eta vs tors. theta energy: -34.967
Dist. restrs. and SS energy: 17.812 (S_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: 343
Temperature: 1.050000
Total energy: -497.750092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.750092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.256272 (E_RNA)
where:
Base-Base interactions energy: -350.273
where: short stacking energy: -137.495
Base-Backbone interact. energy: -0.030
local terms energy: -156.069562
where:
bonds (distance) C4'-P energy: -29.953
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -31.616
flat angles P-C4'-P energy: -22.895
tors. eta vs tors. theta energy: -41.381
Dist. restrs. and SS energy: 8.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -418.774491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.774491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.102902 (E_RNA)
where:
Base-Base interactions energy: -292.332
where: short stacking energy: -119.272
Base-Backbone interact. energy: 0.731
local terms energy: -142.501682
where:
bonds (distance) C4'-P energy: -27.600
bonds (distance) P-C4' energy: -32.895
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -31.011
Dist. restrs. and SS energy: 15.328 (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: 5
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -288.411828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.411828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.183538 (E_RNA)
where:
Base-Base interactions energy: -187.555
where: short stacking energy: -89.984
Base-Backbone interact. energy: -0.967
local terms energy: -112.661398
where:
bonds (distance) C4'-P energy: -23.864
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -31.910
flat angles P-C4'-P energy: -16.277
tors. eta vs tors. theta energy: -12.018
Dist. restrs. and SS energy: 12.772 (S_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: 343
Temperature: 1.200000
Total energy: -245.827462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.827462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.922453 (E_RNA)
where:
Base-Base interactions energy: -149.458
where: short stacking energy: -70.351
Base-Backbone interact. energy: 2.169
local terms energy: -119.633160
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -18.882
tors. eta vs tors. theta energy: -13.591
Dist. restrs. and SS energy: 21.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -157.570630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.570630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.008629 (E_RNA)
where:
Base-Base interactions energy: -98.812
where: short stacking energy: -51.689
Base-Backbone interact. energy: -0.114
local terms energy: -78.082893
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -21.640
flat angles P-C4'-P energy: -10.153
tors. eta vs tors. theta energy: 3.826
Dist. restrs. and SS energy: 19.438 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 343
Temperature: 1.300000
Total energy: -184.477854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.477854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.970855 (E_RNA)
where:
Base-Base interactions energy: -90.459
where: short stacking energy: -70.571
Base-Backbone interact. energy: -0.957
local terms energy: -103.554619
where:
bonds (distance) C4'-P energy: -29.206
bonds (distance) P-C4' energy: -21.732
flat angles C4'-P-C4' energy: -33.071
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -11.123
Dist. restrs. and SS energy: 10.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -149.376203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.376203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.501174 (E_RNA)
where:
Base-Base interactions energy: -62.091
where: short stacking energy: -57.217
Base-Backbone interact. energy: 0.942
local terms energy: -103.351682
where:
bonds (distance) C4'-P energy: -27.463
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -25.445
flat angles P-C4'-P energy: -12.034
tors. eta vs tors. theta energy: -8.770
Dist. restrs. and SS energy: 15.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -543.983117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.983117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.294445 (E_RNA)
where:
Base-Base interactions energy: -385.643
where: short stacking energy: -155.787
Base-Backbone interact. energy: -2.647
local terms energy: -166.485165
where:
bonds (distance) C4'-P energy: -33.606
bonds (distance) P-C4' energy: -30.371
flat angles C4'-P-C4' energy: -40.710
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -43.839
Dist. restrs. and SS energy: 10.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.481 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -514.066994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.066994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.242758 (E_RNA)
where:
Base-Base interactions energy: -360.040
where: short stacking energy: -151.288
Base-Backbone interact. energy: -1.973
local terms energy: -166.230242
where:
bonds (distance) C4'-P energy: -27.597
bonds (distance) P-C4' energy: -36.557
flat angles C4'-P-C4' energy: -33.866
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -46.158
Dist. restrs. and SS energy: 14.176 (S_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: 344
Temperature: 1.000000
Total energy: -488.073475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.073475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.894613 (E_RNA)
where:
Base-Base interactions energy: -331.496
where: short stacking energy: -112.930
Base-Backbone interact. energy: 0.781
local terms energy: -164.179991
where:
bonds (distance) C4'-P energy: -33.733
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -37.103
flat angles P-C4'-P energy: -23.430
tors. eta vs tors. theta energy: -36.286
Dist. restrs. and SS energy: 6.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -440.436378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.436378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.225670 (E_RNA)
where:
Base-Base interactions energy: -304.663
where: short stacking energy: -115.759
Base-Backbone interact. energy: 2.296
local terms energy: -147.858788
where:
bonds (distance) C4'-P energy: -32.877
bonds (distance) P-C4' energy: -33.549
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -32.578
Dist. restrs. and SS energy: 9.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -397.453930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.453930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.146197 (E_RNA)
where:
Base-Base interactions energy: -278.437
where: short stacking energy: -105.318
Base-Backbone interact. energy: -0.819
local terms energy: -144.889918
where:
bonds (distance) C4'-P energy: -32.005
bonds (distance) P-C4' energy: -33.016
flat angles C4'-P-C4' energy: -33.698
flat angles P-C4'-P energy: -17.796
tors. eta vs tors. theta energy: -28.375
Dist. restrs. and SS energy: 26.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -307.135948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.135948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.220677 (E_RNA)
where:
Base-Base interactions energy: -206.769
where: short stacking energy: -100.612
Base-Backbone interact. energy: -0.409
local terms energy: -113.042635
where:
bonds (distance) C4'-P energy: -22.924
bonds (distance) P-C4' energy: -27.713
flat angles C4'-P-C4' energy: -25.046
flat angles P-C4'-P energy: -25.679
tors. eta vs tors. theta energy: -11.680
Dist. restrs. and SS energy: 13.085 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -281.766855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.766855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.040800 (E_RNA)
where:
Base-Base interactions energy: -188.488
where: short stacking energy: -82.322
Base-Backbone interact. energy: -0.393
local terms energy: -115.159883
where:
bonds (distance) C4'-P energy: -22.904
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -14.529
tors. eta vs tors. theta energy: -18.116
Dist. restrs. and SS energy: 22.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -166.401553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.401553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.567352 (E_RNA)
where:
Base-Base interactions energy: -73.869
where: short stacking energy: -43.448
Base-Backbone interact. energy: -0.916
local terms energy: -106.782392
where:
bonds (distance) C4'-P energy: -28.780
bonds (distance) P-C4' energy: -32.591
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -16.937
tors. eta vs tors. theta energy: -0.465
Dist. restrs. and SS energy: 15.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -183.302500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.302500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.252505 (E_RNA)
where:
Base-Base interactions energy: -105.501
where: short stacking energy: -47.455
Base-Backbone interact. energy: -0.521
local terms energy: -98.229830
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -28.136
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -6.341
tors. eta vs tors. theta energy: -6.156
Dist. restrs. and SS energy: 20.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 344
Temperature: 1.350000
Total energy: -169.921700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.921700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.575741 (E_RNA)
where:
Base-Base interactions energy: -65.919
where: short stacking energy: -48.280
Base-Backbone interact. energy: -0.675
local terms energy: -119.981588
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -33.281
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -12.019
tors. eta vs tors. theta energy: -10.196
Dist. restrs. and SS energy: 16.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -550.067575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.067575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.668935 (E_RNA)
where:
Base-Base interactions energy: -391.915
where: short stacking energy: -153.740
Base-Backbone interact. energy: -0.132
local terms energy: -169.621927
where:
bonds (distance) C4'-P energy: -39.264
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -13.724
tors. eta vs tors. theta energy: -49.136
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: 2, replica: 2
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -496.253117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.253117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.474615 (E_RNA)
where:
Base-Base interactions energy: -345.522
where: short stacking energy: -145.352
Base-Backbone interact. energy: 1.613
local terms energy: -167.565809
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -35.115
flat angles C4'-P-C4' energy: -34.381
flat angles P-C4'-P energy: -22.101
tors. eta vs tors. theta energy: -46.597
Dist. restrs. and SS energy: 15.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 345
Temperature: 1.000000
Total energy: -492.907274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.907274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.824528 (E_RNA)
where:
Base-Base interactions energy: -345.587
where: short stacking energy: -126.569
Base-Backbone interact. energy: -1.500
local terms energy: -152.736959
where:
bonds (distance) C4'-P energy: -28.759
bonds (distance) P-C4' energy: -26.114
flat angles C4'-P-C4' energy: -37.908
flat angles P-C4'-P energy: -23.441
tors. eta vs tors. theta energy: -36.515
Dist. restrs. and SS energy: 6.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 345
Temperature: 1.050000
Total energy: -416.376551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.376551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.913546 (E_RNA)
where:
Base-Base interactions energy: -296.051
where: short stacking energy: -118.260
Base-Backbone interact. energy: -1.071
local terms energy: -139.791690
where:
bonds (distance) C4'-P energy: -31.748
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -32.772
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -35.714
Dist. restrs. and SS energy: 20.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -412.587658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.587658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.287455 (E_RNA)
where:
Base-Base interactions energy: -279.649
where: short stacking energy: -118.121
Base-Backbone interact. energy: -0.265
local terms energy: -146.373470
where:
bonds (distance) C4'-P energy: -24.725
bonds (distance) P-C4' energy: -29.029
flat angles C4'-P-C4' energy: -27.208
flat angles P-C4'-P energy: -27.538
tors. eta vs tors. theta energy: -37.873
Dist. restrs. and SS energy: 13.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -305.149224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.149224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.702832 (E_RNA)
where:
Base-Base interactions energy: -199.623
where: short stacking energy: -79.612
Base-Backbone interact. energy: 0.936
local terms energy: -131.015204
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -27.703
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -20.479
Dist. restrs. and SS energy: 24.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -265.552090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.552090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.734870 (E_RNA)
where:
Base-Base interactions energy: -163.439
where: short stacking energy: -60.370
Base-Backbone interact. energy: 0.026
local terms energy: -113.322601
where:
bonds (distance) C4'-P energy: -30.621
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -18.979
tors. eta vs tors. theta energy: -6.045
Dist. restrs. and SS energy: 11.183 (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: 4
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -247.152156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.152156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.543760 (E_RNA)
where:
Base-Base interactions energy: -150.683
where: short stacking energy: -61.583
Base-Backbone interact. energy: -0.405
local terms energy: -118.455933
where:
bonds (distance) C4'-P energy: -29.940
bonds (distance) P-C4' energy: -29.484
flat angles C4'-P-C4' energy: -38.625
flat angles P-C4'-P energy: -11.294
tors. eta vs tors. theta energy: -9.113
Dist. restrs. and SS energy: 22.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -162.709846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.709846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.705496 (E_RNA)
where:
Base-Base interactions energy: -68.509
where: short stacking energy: -43.046
Base-Backbone interact. energy: 0.176
local terms energy: -103.372974
where:
bonds (distance) C4'-P energy: -32.297
bonds (distance) P-C4' energy: -33.075
flat angles C4'-P-C4' energy: -27.933
flat angles P-C4'-P energy: -18.406
tors. eta vs tors. theta energy: 8.339
Dist. restrs. and SS energy: 8.996 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 345
Temperature: 1.350000
Total energy: -177.254120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.254120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.254894 (E_RNA)
where:
Base-Base interactions energy: -90.360
where: short stacking energy: -36.934
Base-Backbone interact. energy: -1.290
local terms energy: -97.605041
where:
bonds (distance) C4'-P energy: -30.175
bonds (distance) P-C4' energy: -27.318
flat angles C4'-P-C4' energy: -20.802
flat angles P-C4'-P energy: -18.903
tors. eta vs tors. theta energy: -0.406
Dist. restrs. and SS energy: 12.001 (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: 3
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -551.649133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.649133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.050766 (E_RNA)
where:
Base-Base interactions energy: -377.620
where: short stacking energy: -143.994
Base-Backbone interact. energy: -2.165
local terms energy: -182.266089
where:
bonds (distance) C4'-P energy: -33.751
bonds (distance) P-C4' energy: -35.897
flat angles C4'-P-C4' energy: -33.668
flat angles P-C4'-P energy: -29.398
tors. eta vs tors. theta energy: -49.553
Dist. restrs. and SS energy: 10.402 (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: 2
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -495.557509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.557509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.256140 (E_RNA)
where:
Base-Base interactions energy: -351.454
where: short stacking energy: -151.401
Base-Backbone interact. energy: -0.820
local terms energy: -155.982183
where:
bonds (distance) C4'-P energy: -34.409
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -28.221
flat angles P-C4'-P energy: -19.659
tors. eta vs tors. theta energy: -40.626
Dist. restrs. and SS energy: 12.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -481.806483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.806483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.540319 (E_RNA)
where:
Base-Base interactions energy: -336.234
where: short stacking energy: -130.923
Base-Backbone interact. energy: -1.050
local terms energy: -150.256589
where:
bonds (distance) C4'-P energy: -30.657
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -33.333
flat angles P-C4'-P energy: -20.750
tors. eta vs tors. theta energy: -34.613
Dist. restrs. and SS energy: 5.734 (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: 10
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -436.334039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.334039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.951918 (E_RNA)
where:
Base-Base interactions energy: -297.144
where: short stacking energy: -119.560
Base-Backbone interact. energy: -0.646
local terms energy: -154.162208
where:
bonds (distance) C4'-P energy: -32.201
bonds (distance) P-C4' energy: -32.084
flat angles C4'-P-C4' energy: -26.507
flat angles P-C4'-P energy: -24.498
tors. eta vs tors. theta energy: -38.872
Dist. restrs. and SS energy: 15.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -411.694785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.694785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.127950 (E_RNA)
where:
Base-Base interactions energy: -286.112
where: short stacking energy: -112.717
Base-Backbone interact. energy: -0.467
local terms energy: -138.548431
where:
bonds (distance) C4'-P energy: -24.301
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -33.123
flat angles P-C4'-P energy: -13.943
tors. eta vs tors. theta energy: -36.987
Dist. restrs. and SS energy: 13.433 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -290.631077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.631077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.031469 (E_RNA)
where:
Base-Base interactions energy: -177.426
where: short stacking energy: -76.081
Base-Backbone interact. energy: -0.857
local terms energy: -129.749179
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -33.927
flat angles C4'-P-C4' energy: -22.884
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -19.063
Dist. restrs. and SS energy: 17.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -225.250976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.250976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.181484 (E_RNA)
where:
Base-Base interactions energy: -138.506
where: short stacking energy: -67.066
Base-Backbone interact. energy: 0.570
local terms energy: -102.246039
where:
bonds (distance) C4'-P energy: -25.185
bonds (distance) P-C4' energy: -30.849
flat angles C4'-P-C4' energy: -23.537
flat angles P-C4'-P energy: -10.857
tors. eta vs tors. theta energy: -11.818
Dist. restrs. and SS energy: 14.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -300.537311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.537311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.179445 (E_RNA)
where:
Base-Base interactions energy: -194.219
where: short stacking energy: -75.984
Base-Backbone interact. energy: -0.178
local terms energy: -124.166365
where:
bonds (distance) C4'-P energy: -24.697
bonds (distance) P-C4' energy: -32.067
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -15.169
Dist. restrs. and SS energy: 16.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -168.886795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.886795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.362120 (E_RNA)
where:
Base-Base interactions energy: -93.257
where: short stacking energy: -47.496
Base-Backbone interact. energy: -0.772
local terms energy: -82.333439
where:
bonds (distance) C4'-P energy: -21.364
bonds (distance) P-C4' energy: -24.211
flat angles C4'-P-C4' energy: -23.817
flat angles P-C4'-P energy: -13.747
tors. eta vs tors. theta energy: 0.806
Dist. restrs. and SS energy: 7.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -145.587707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.587707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.079441 (E_RNA)
where:
Base-Base interactions energy: -57.738
where: short stacking energy: -44.648
Base-Backbone interact. energy: -1.030
local terms energy: -97.310769
where:
bonds (distance) C4'-P energy: -26.124
bonds (distance) P-C4' energy: -34.634
flat angles C4'-P-C4' energy: -20.412
flat angles P-C4'-P energy: -15.256
tors. eta vs tors. theta energy: -0.885
Dist. restrs. and SS energy: 10.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -528.513930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.513930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.049171 (E_RNA)
where:
Base-Base interactions energy: -375.067
where: short stacking energy: -156.702
Base-Backbone interact. energy: -1.924
local terms energy: -166.057669
where:
bonds (distance) C4'-P energy: -27.469
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -33.555
flat angles P-C4'-P energy: -28.167
tors. eta vs tors. theta energy: -44.568
Dist. restrs. and SS energy: 14.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -496.878498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.878498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.859464 (E_RNA)
where:
Base-Base interactions energy: -342.378
where: short stacking energy: -129.352
Base-Backbone interact. energy: -0.959
local terms energy: -157.522536
where:
bonds (distance) C4'-P energy: -34.935
bonds (distance) P-C4' energy: -38.595
flat angles C4'-P-C4' energy: -29.724
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -36.179
Dist. restrs. and SS energy: 3.981 (S_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: 347
Temperature: 1.000000
Total energy: -483.031751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.031751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.837778 (E_RNA)
where:
Base-Base interactions energy: -333.490
where: short stacking energy: -132.884
Base-Backbone interact. energy: -0.656
local terms energy: -163.691096
where:
bonds (distance) C4'-P energy: -30.865
bonds (distance) P-C4' energy: -35.325
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -22.632
tors. eta vs tors. theta energy: -42.309
Dist. restrs. and SS energy: 14.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -414.092240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.092240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.256249 (E_RNA)
where:
Base-Base interactions energy: -270.009
where: short stacking energy: -120.610
Base-Backbone interact. energy: -0.572
local terms energy: -157.675182
where:
bonds (distance) C4'-P energy: -37.970
bonds (distance) P-C4' energy: -32.464
flat angles C4'-P-C4' energy: -31.157
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -37.543
Dist. restrs. and SS energy: 14.164 (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: 10
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -405.058212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.058212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.411790 (E_RNA)
where:
Base-Base interactions energy: -280.723
where: short stacking energy: -110.544
Base-Backbone interact. energy: -0.211
local terms energy: -139.478003
where:
bonds (distance) C4'-P energy: -24.303
bonds (distance) P-C4' energy: -33.481
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -17.273
tors. eta vs tors. theta energy: -29.072
Dist. restrs. and SS energy: 15.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -270.065109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.065109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.319737 (E_RNA)
where:
Base-Base interactions energy: -167.077
where: short stacking energy: -70.937
Base-Backbone interact. energy: 0.470
local terms energy: -120.713150
where:
bonds (distance) C4'-P energy: -25.472
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -33.704
flat angles P-C4'-P energy: -13.038
tors. eta vs tors. theta energy: -17.288
Dist. restrs. and SS energy: 17.255 (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: 4
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -195.756388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.756388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.255598 (E_RNA)
where:
Base-Base interactions energy: -81.942
where: short stacking energy: -51.222
Base-Backbone interact. energy: -0.013
local terms energy: -126.300671
where:
bonds (distance) C4'-P energy: -34.211
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -36.981
flat angles P-C4'-P energy: -18.873
tors. eta vs tors. theta energy: -4.895
Dist. restrs. and SS energy: 12.499 (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: 5
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -263.502880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.502880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.504698 (E_RNA)
where:
Base-Base interactions energy: -165.836
where: short stacking energy: -72.205
Base-Backbone interact. energy: 0.596
local terms energy: -107.279241
where:
bonds (distance) C4'-P energy: -22.807
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -11.237
tors. eta vs tors. theta energy: -15.751
Dist. restrs. and SS energy: 9.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -171.942777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.942777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.729759 (E_RNA)
where:
Base-Base interactions energy: -89.500
where: short stacking energy: -44.722
Base-Backbone interact. energy: 0.542
local terms energy: -94.771486
where:
bonds (distance) C4'-P energy: -31.933
bonds (distance) P-C4' energy: -22.109
flat angles C4'-P-C4' energy: -21.156
flat angles P-C4'-P energy: -12.995
tors. eta vs tors. theta energy: -6.578
Dist. restrs. and SS energy: 11.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -156.895780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.895780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.859692 (E_RNA)
where:
Base-Base interactions energy: -64.721
where: short stacking energy: -50.451
Base-Backbone interact. energy: 0.898
local terms energy: -113.036961
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -31.277
flat angles C4'-P-C4' energy: -36.371
flat angles P-C4'-P energy: -12.415
tors. eta vs tors. theta energy: -4.546
Dist. restrs. and SS energy: 19.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -536.731341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.731341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.592625 (E_RNA)
where:
Base-Base interactions energy: -386.884
where: short stacking energy: -151.963
Base-Backbone interact. energy: -3.168
local terms energy: -159.539852
where:
bonds (distance) C4'-P energy: -21.235
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -37.692
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -43.111
Dist. restrs. and SS energy: 12.861 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -485.695472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.695472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.329757 (E_RNA)
where:
Base-Base interactions energy: -337.948
where: short stacking energy: -134.783
Base-Backbone interact. energy: -0.153
local terms energy: -154.229240
where:
bonds (distance) C4'-P energy: -29.564
bonds (distance) P-C4' energy: -33.431
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -33.612
Dist. restrs. and SS energy: 6.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -492.526532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.526532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.253330 (E_RNA)
where:
Base-Base interactions energy: -342.874
where: short stacking energy: -148.949
Base-Backbone interact. energy: -0.986
local terms energy: -162.393175
where:
bonds (distance) C4'-P energy: -33.706
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -34.562
flat angles P-C4'-P energy: -25.490
tors. eta vs tors. theta energy: -41.720
Dist. restrs. and SS energy: 13.727 (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: 9
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -429.442400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.442400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.179984 (E_RNA)
where:
Base-Base interactions energy: -285.734
where: short stacking energy: -126.567
Base-Backbone interact. energy: -0.362
local terms energy: -155.083965
where:
bonds (distance) C4'-P energy: -33.548
bonds (distance) P-C4' energy: -28.113
flat angles C4'-P-C4' energy: -32.082
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -37.643
Dist. restrs. and SS energy: 11.738 (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: 10
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -422.976789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.976789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.661099 (E_RNA)
where:
Base-Base interactions energy: -290.068
where: short stacking energy: -120.590
Base-Backbone interact. energy: -0.420
local terms energy: -146.173132
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -34.823
flat angles C4'-P-C4' energy: -30.974
flat angles P-C4'-P energy: -20.222
tors. eta vs tors. theta energy: -30.995
Dist. restrs. and SS energy: 13.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -284.132725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.132725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.492134 (E_RNA)
where:
Base-Base interactions energy: -170.001
where: short stacking energy: -81.820
Base-Backbone interact. energy: -0.219
local terms energy: -131.271548
where:
bonds (distance) C4'-P energy: -27.984
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -21.414
Dist. restrs. and SS energy: 17.359 (S_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: 348
Temperature: 1.200000
Total energy: -310.612759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.612759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.159909 (E_RNA)
where:
Base-Base interactions energy: -193.816
where: short stacking energy: -79.893
Base-Backbone interact. energy: -1.627
local terms energy: -128.717457
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -26.771
flat angles C4'-P-C4' energy: -34.135
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: -19.399
Dist. restrs. and SS energy: 13.547 (S_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: 348
Temperature: 1.250000
Total energy: -176.044543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.044543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.566496 (E_RNA)
where:
Base-Base interactions energy: -81.073
where: short stacking energy: -49.373
Base-Backbone interact. energy: -0.425
local terms energy: -113.069134
where:
bonds (distance) C4'-P energy: -24.709
bonds (distance) P-C4' energy: -36.067
flat angles C4'-P-C4' energy: -23.263
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: -11.430
Dist. restrs. and SS energy: 18.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -137.868859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.868859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.937763 (E_RNA)
where:
Base-Base interactions energy: -49.923
where: short stacking energy: -39.262
Base-Backbone interact. energy: -0.359
local terms energy: -101.655080
where:
bonds (distance) C4'-P energy: -28.023
bonds (distance) P-C4' energy: -37.180
flat angles C4'-P-C4' energy: -26.614
flat angles P-C4'-P energy: -12.109
tors. eta vs tors. theta energy: 2.271
Dist. restrs. and SS energy: 14.069 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 348
Temperature: 1.350000
Total energy: -151.628759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.628759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.466296 (E_RNA)
where:
Base-Base interactions energy: -60.025
where: short stacking energy: -40.865
Base-Backbone interact. energy: 2.412
local terms energy: -104.853115
where:
bonds (distance) C4'-P energy: -30.701
bonds (distance) P-C4' energy: -27.773
flat angles C4'-P-C4' energy: -29.830
flat angles P-C4'-P energy: -21.864
tors. eta vs tors. theta energy: 5.315
Dist. restrs. and SS energy: 10.838 (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: 3
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -547.898980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.898980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.789252 (E_RNA)
where:
Base-Base interactions energy: -392.409
where: short stacking energy: -152.587
Base-Backbone interact. energy: -1.943
local terms energy: -167.437707
where:
bonds (distance) C4'-P energy: -34.317
bonds (distance) P-C4' energy: -33.668
flat angles C4'-P-C4' energy: -36.924
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -41.854
Dist. restrs. and SS energy: 13.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -500.923051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.923051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.553646 (E_RNA)
where:
Base-Base interactions energy: -346.271
where: short stacking energy: -136.263
Base-Backbone interact. energy: 0.684
local terms energy: -160.966955
where:
bonds (distance) C4'-P energy: -31.412
bonds (distance) P-C4' energy: -33.624
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -22.024
tors. eta vs tors. theta energy: -36.762
Dist. restrs. and SS energy: 5.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -479.835876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.835876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.520873 (E_RNA)
where:
Base-Base interactions energy: -325.979
where: short stacking energy: -143.003
Base-Backbone interact. energy: -0.918
local terms energy: -164.623667
where:
bonds (distance) C4'-P energy: -31.093
bonds (distance) P-C4' energy: -37.502
flat angles C4'-P-C4' energy: -28.466
flat angles P-C4'-P energy: -24.208
tors. eta vs tors. theta energy: -43.354
Dist. restrs. and SS energy: 11.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -435.086780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.086780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.070806 (E_RNA)
where:
Base-Base interactions energy: -296.152
where: short stacking energy: -124.237
Base-Backbone interact. energy: 0.978
local terms energy: -153.897538
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -25.371
flat angles C4'-P-C4' energy: -34.532
flat angles P-C4'-P energy: -29.917
tors. eta vs tors. theta energy: -35.759
Dist. restrs. and SS energy: 13.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -420.898483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.898483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.274960 (E_RNA)
where:
Base-Base interactions energy: -276.420
where: short stacking energy: -124.544
Base-Backbone interact. energy: -0.693
local terms energy: -156.161903
where:
bonds (distance) C4'-P energy: -32.740
bonds (distance) P-C4' energy: -30.127
flat angles C4'-P-C4' energy: -32.921
flat angles P-C4'-P energy: -21.959
tors. eta vs tors. theta energy: -38.415
Dist. restrs. and SS energy: 12.376 (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: 5
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -326.836373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.836373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.764000 (E_RNA)
where:
Base-Base interactions energy: -229.026
where: short stacking energy: -107.631
Base-Backbone interact. energy: -0.301
local terms energy: -117.437111
where:
bonds (distance) C4'-P energy: -21.427
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -24.923
flat angles P-C4'-P energy: -14.839
tors. eta vs tors. theta energy: -23.343
Dist. restrs. and SS energy: 19.928 (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: 8
=====================================
Write number: 349
Temperature: 1.200000
Total energy: -260.469935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.469935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.088280 (E_RNA)
where:
Base-Base interactions energy: -146.497
where: short stacking energy: -62.344
Base-Backbone interact. energy: -0.272
local terms energy: -132.318933
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -32.186
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -13.212
Dist. restrs. and SS energy: 18.618 (S_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: 349
Temperature: 1.250000
Total energy: -185.422671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.422671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.083873 (E_RNA)
where:
Base-Base interactions energy: -86.757
where: short stacking energy: -63.001
Base-Backbone interact. energy: -1.369
local terms energy: -110.553213
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -25.930
flat angles C4'-P-C4' energy: -26.067
flat angles P-C4'-P energy: -23.958
tors. eta vs tors. theta energy: -8.742
Dist. restrs. and SS energy: 12.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -143.637778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.637778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.909496 (E_RNA)
where:
Base-Base interactions energy: -66.441
where: short stacking energy: -29.072
Base-Backbone interact. energy: -0.295
local terms energy: -92.172714
where:
bonds (distance) C4'-P energy: -21.129
bonds (distance) P-C4' energy: -33.073
flat angles C4'-P-C4' energy: -29.522
flat angles P-C4'-P energy: -14.930
tors. eta vs tors. theta energy: 6.481
Dist. restrs. and SS energy: 15.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -131.177631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.177631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.439558 (E_RNA)
where:
Base-Base interactions energy: -50.686
where: short stacking energy: -29.869
Base-Backbone interact. energy: -0.296
local terms energy: -95.457155
where:
bonds (distance) C4'-P energy: -28.881
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -26.699
flat angles P-C4'-P energy: -13.840
tors. eta vs tors. theta energy: 3.864
Dist. restrs. and SS energy: 15.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -530.339905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.339905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.390383 (E_RNA)
where:
Base-Base interactions energy: -373.070
where: short stacking energy: -142.128
Base-Backbone interact. energy: -1.788
local terms energy: -167.532911
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -34.859
flat angles C4'-P-C4' energy: -40.735
flat angles P-C4'-P energy: -23.307
tors. eta vs tors. theta energy: -40.971
Dist. restrs. and SS energy: 12.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -502.833028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.833028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.854396 (E_RNA)
where:
Base-Base interactions energy: -343.665
where: short stacking energy: -140.533
Base-Backbone interact. energy: -1.248
local terms energy: -162.941978
where:
bonds (distance) C4'-P energy: -30.487
bonds (distance) P-C4' energy: -37.992
flat angles C4'-P-C4' energy: -31.412
flat angles P-C4'-P energy: -26.548
tors. eta vs tors. theta energy: -36.503
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: 3, replica: 2
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -478.400462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.400462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.863621 (E_RNA)
where:
Base-Base interactions energy: -328.802
where: short stacking energy: -141.892
Base-Backbone interact. energy: 0.819
local terms energy: -159.880664
where:
bonds (distance) C4'-P energy: -32.353
bonds (distance) P-C4' energy: -35.685
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -17.555
tors. eta vs tors. theta energy: -39.431
Dist. restrs. and SS energy: 9.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -416.005998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.005998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.655996 (E_RNA)
where:
Base-Base interactions energy: -282.710
where: short stacking energy: -115.872
Base-Backbone interact. energy: -0.506
local terms energy: -146.439185
where:
bonds (distance) C4'-P energy: -29.024
bonds (distance) P-C4' energy: -27.724
flat angles C4'-P-C4' energy: -33.559
flat angles P-C4'-P energy: -24.273
tors. eta vs tors. theta energy: -31.859
Dist. restrs. and SS energy: 13.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -406.581830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.581830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.771927 (E_RNA)
where:
Base-Base interactions energy: -274.312
where: short stacking energy: -118.177
Base-Backbone interact. energy: -0.405
local terms energy: -144.055683
where:
bonds (distance) C4'-P energy: -29.160
bonds (distance) P-C4' energy: -29.007
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -35.895
Dist. restrs. and SS energy: 12.190 (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: 5
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -319.749880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.749880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.957314 (E_RNA)
where:
Base-Base interactions energy: -215.966
where: short stacking energy: -93.383
Base-Backbone interact. energy: 0.056
local terms energy: -119.047032
where:
bonds (distance) C4'-P energy: -21.308
bonds (distance) P-C4' energy: -31.700
flat angles C4'-P-C4' energy: -23.886
flat angles P-C4'-P energy: -22.756
tors. eta vs tors. theta energy: -19.397
Dist. restrs. and SS energy: 15.207 (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: 4
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -249.443063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.443063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.994733 (E_RNA)
where:
Base-Base interactions energy: -150.041
where: short stacking energy: -80.615
Base-Backbone interact. energy: -0.669
local terms energy: -109.284604
where:
bonds (distance) C4'-P energy: -25.959
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -26.852
flat angles P-C4'-P energy: -11.148
tors. eta vs tors. theta energy: -15.596
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: 8, replica: 8
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -256.508259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.508259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.936484 (E_RNA)
where:
Base-Base interactions energy: -148.734
where: short stacking energy: -65.200
Base-Backbone interact. energy: 2.609
local terms energy: -125.811482
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -33.772
flat angles C4'-P-C4' energy: -33.598
flat angles P-C4'-P energy: -20.307
tors. eta vs tors. theta energy: -17.495
Dist. restrs. and SS energy: 15.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 350
Temperature: 1.300000
Total energy: -155.887685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.887685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.107293 (E_RNA)
where:
Base-Base interactions energy: -71.415
where: short stacking energy: -65.536
Base-Backbone interact. energy: 0.966
local terms energy: -101.658487
where:
bonds (distance) C4'-P energy: -25.495
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -28.677
flat angles P-C4'-P energy: -12.069
tors. eta vs tors. theta energy: -5.981
Dist. restrs. and SS energy: 16.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 350
Temperature: 1.350000
Total energy: -137.208890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.208890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.428435 (E_RNA)
where:
Base-Base interactions energy: -67.056
where: short stacking energy: -40.247
Base-Backbone interact. energy: 2.220
local terms energy: -87.592780
where:
bonds (distance) C4'-P energy: -27.940
bonds (distance) P-C4' energy: -36.716
flat angles C4'-P-C4' energy: -21.533
flat angles P-C4'-P energy: -6.736
tors. eta vs tors. theta energy: 5.333
Dist. restrs. and SS energy: 15.220 (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: 3
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -526.083596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.083596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.061210 (E_RNA)
where:
Base-Base interactions energy: -372.192
where: short stacking energy: -148.583
Base-Backbone interact. energy: -2.824
local terms energy: -165.044781
where:
bonds (distance) C4'-P energy: -29.589
bonds (distance) P-C4' energy: -34.969
flat angles C4'-P-C4' energy: -35.076
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -41.163
Dist. restrs. and SS energy: 13.978 (S_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: 351
Temperature: 0.950000
Total energy: -486.482548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.482548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.468085 (E_RNA)
where:
Base-Base interactions energy: -338.637
where: short stacking energy: -147.631
Base-Backbone interact. energy: -1.046
local terms energy: -159.784801
where:
bonds (distance) C4'-P energy: -36.061
bonds (distance) P-C4' energy: -31.283
flat angles C4'-P-C4' energy: -39.088
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: -41.027
Dist. restrs. and SS energy: 12.986 (S_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: 351
Temperature: 1.000000
Total energy: -479.263341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.263341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.081719 (E_RNA)
where:
Base-Base interactions energy: -323.613
where: short stacking energy: -124.005
Base-Backbone interact. energy: -0.614
local terms energy: -162.854529
where:
bonds (distance) C4'-P energy: -31.044
bonds (distance) P-C4' energy: -36.305
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -23.357
tors. eta vs tors. theta energy: -37.158
Dist. restrs. and SS energy: 7.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -433.448462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.448462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.696194 (E_RNA)
where:
Base-Base interactions energy: -302.301
where: short stacking energy: -116.951
Base-Backbone interact. energy: -0.434
local terms energy: -145.961581
where:
bonds (distance) C4'-P energy: -23.400
bonds (distance) P-C4' energy: -32.899
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -25.465
tors. eta vs tors. theta energy: -34.292
Dist. restrs. and SS energy: 15.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -426.780435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.780435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.738118 (E_RNA)
where:
Base-Base interactions energy: -287.899
where: short stacking energy: -125.321
Base-Backbone interact. energy: -0.595
local terms energy: -153.194509
where:
bonds (distance) C4'-P energy: -27.496
bonds (distance) P-C4' energy: -21.604
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -28.354
tors. eta vs tors. theta energy: -45.090
Dist. restrs. and SS energy: 13.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -267.014306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.014306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.585742 (E_RNA)
where:
Base-Base interactions energy: -145.674
where: short stacking energy: -89.371
Base-Backbone interact. energy: -0.448
local terms energy: -131.463340
where:
bonds (distance) C4'-P energy: -31.370
bonds (distance) P-C4' energy: -36.043
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -17.699
Dist. restrs. and SS energy: 10.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -273.710865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.710865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.190716 (E_RNA)
where:
Base-Base interactions energy: -180.431
where: short stacking energy: -76.865
Base-Backbone interact. energy: -1.536
local terms energy: -106.224260
where:
bonds (distance) C4'-P energy: -31.249
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -25.931
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -6.177
Dist. restrs. and SS energy: 14.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -241.113603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.113603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.077085 (E_RNA)
where:
Base-Base interactions energy: -154.680
where: short stacking energy: -66.627
Base-Backbone interact. energy: -1.570
local terms energy: -105.827763
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -25.178
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -14.497
tors. eta vs tors. theta energy: -9.151
Dist. restrs. and SS energy: 20.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 351
Temperature: 1.300000
Total energy: -164.674143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.674143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.064756 (E_RNA)
where:
Base-Base interactions energy: -85.144
where: short stacking energy: -54.031
Base-Backbone interact. energy: 1.419
local terms energy: -92.340236
where:
bonds (distance) C4'-P energy: -24.482
bonds (distance) P-C4' energy: -32.313
flat angles C4'-P-C4' energy: -15.898
flat angles P-C4'-P energy: -16.502
tors. eta vs tors. theta energy: -3.145
Dist. restrs. and SS energy: 11.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 351
Temperature: 1.350000
Total energy: -136.108682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.108682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.715817 (E_RNA)
where:
Base-Base interactions energy: -64.718
where: short stacking energy: -36.213
Base-Backbone interact. energy: -1.381
local terms energy: -87.617274
where:
bonds (distance) C4'-P energy: -21.078
bonds (distance) P-C4' energy: -25.263
flat angles C4'-P-C4' energy: -25.333
flat angles P-C4'-P energy: -10.081
tors. eta vs tors. theta energy: -5.862
Dist. restrs. and SS energy: 17.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -528.484795 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.484795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.350455 (E_RNA)
where:
Base-Base interactions energy: -377.210
where: short stacking energy: -154.364
Base-Backbone interact. energy: 0.386
local terms energy: -166.526698
where:
bonds (distance) C4'-P energy: -31.025
bonds (distance) P-C4' energy: -39.139
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -19.627
tors. eta vs tors. theta energy: -42.933
Dist. restrs. and SS energy: 14.866 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -479.783512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.783512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.177026 (E_RNA)
where:
Base-Base interactions energy: -334.553
where: short stacking energy: -134.650
Base-Backbone interact. energy: -0.537
local terms energy: -160.086600
where:
bonds (distance) C4'-P energy: -34.009
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -33.403
flat angles P-C4'-P energy: -26.191
tors. eta vs tors. theta energy: -35.948
Dist. restrs. and SS energy: 15.394 (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: 1
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -480.928108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.928108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.838516 (E_RNA)
where:
Base-Base interactions energy: -323.498
where: short stacking energy: -126.167
Base-Backbone interact. energy: -0.629
local terms energy: -162.710571
where:
bonds (distance) C4'-P energy: -37.628
bonds (distance) P-C4' energy: -35.347
flat angles C4'-P-C4' energy: -33.142
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -33.906
Dist. restrs. and SS energy: 5.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -413.173911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.173911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.300524 (E_RNA)
where:
Base-Base interactions energy: -281.076
where: short stacking energy: -116.857
Base-Backbone interact. energy: 0.556
local terms energy: -153.780902
where:
bonds (distance) C4'-P energy: -26.113
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -34.152
flat angles P-C4'-P energy: -22.352
tors. eta vs tors. theta energy: -36.254
Dist. restrs. and SS energy: 21.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -420.463073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.463073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.541967 (E_RNA)
where:
Base-Base interactions energy: -296.697
where: short stacking energy: -121.824
Base-Backbone interact. energy: -0.254
local terms energy: -133.591238
where:
bonds (distance) C4'-P energy: -23.891
bonds (distance) P-C4' energy: -28.810
flat angles C4'-P-C4' energy: -28.302
flat angles P-C4'-P energy: -16.886
tors. eta vs tors. theta energy: -35.703
Dist. restrs. and SS energy: 10.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -286.191909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.191909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.423873 (E_RNA)
where:
Base-Base interactions energy: -165.230
where: short stacking energy: -88.064
Base-Backbone interact. energy: -0.702
local terms energy: -128.492117
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -27.897
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -16.233
Dist. restrs. and SS energy: 8.232 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -307.874878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.874878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.538576 (E_RNA)
where:
Base-Base interactions energy: -210.980
where: short stacking energy: -77.938
Base-Backbone interact. energy: -1.548
local terms energy: -110.010663
where:
bonds (distance) C4'-P energy: -29.975
bonds (distance) P-C4' energy: -21.461
flat angles C4'-P-C4' energy: -28.503
flat angles P-C4'-P energy: -18.357
tors. eta vs tors. theta energy: -11.715
Dist. restrs. and SS energy: 14.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -247.406798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.406798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.505391 (E_RNA)
where:
Base-Base interactions energy: -142.072
where: short stacking energy: -62.623
Base-Backbone interact. energy: -3.151
local terms energy: -117.282133
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -30.389
flat angles C4'-P-C4' energy: -22.878
flat angles P-C4'-P energy: -16.653
tors. eta vs tors. theta energy: -14.882
Dist. restrs. and SS energy: 15.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 352
Temperature: 1.300000
Total energy: -163.738296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.738296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.306605 (E_RNA)
where:
Base-Base interactions energy: -83.967
where: short stacking energy: -56.329
Base-Backbone interact. energy: -0.673
local terms energy: -93.665952
where:
bonds (distance) C4'-P energy: -26.151
bonds (distance) P-C4' energy: -30.288
flat angles C4'-P-C4' energy: -23.266
flat angles P-C4'-P energy: -15.755
tors. eta vs tors. theta energy: 1.794
Dist. restrs. and SS energy: 14.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 352
Temperature: 1.350000
Total energy: -190.486047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.486047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.748447 (E_RNA)
where:
Base-Base interactions energy: -94.306
where: short stacking energy: -63.029
Base-Backbone interact. energy: -1.439
local terms energy: -108.002990
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -32.995
flat angles C4'-P-C4' energy: -14.264
flat angles P-C4'-P energy: -15.936
tors. eta vs tors. theta energy: -15.412
Dist. restrs. and SS energy: 13.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -531.611409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.611409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.095768 (E_RNA)
where:
Base-Base interactions energy: -376.609
where: short stacking energy: -148.179
Base-Backbone interact. energy: -2.454
local terms energy: -164.032725
where:
bonds (distance) C4'-P energy: -34.951
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -25.873
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -46.310
Dist. restrs. and SS energy: 11.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -490.192626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.192626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.583390 (E_RNA)
where:
Base-Base interactions energy: -333.297
where: short stacking energy: -127.291
Base-Backbone interact. energy: -0.510
local terms energy: -162.776701
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -34.300
flat angles C4'-P-C4' energy: -37.474
flat angles P-C4'-P energy: -22.752
tors. eta vs tors. theta energy: -38.902
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: 3, replica: 2
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -471.272682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.272682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.449085 (E_RNA)
where:
Base-Base interactions energy: -321.885
where: short stacking energy: -133.330
Base-Backbone interact. energy: -0.728
local terms energy: -164.836808
where:
bonds (distance) C4'-P energy: -27.676
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -44.347
Dist. restrs. and SS energy: 16.176 (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: 9
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -447.695948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.695948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.240199 (E_RNA)
where:
Base-Base interactions energy: -294.685
where: short stacking energy: -121.830
Base-Backbone interact. energy: -0.751
local terms energy: -164.804708
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -35.759
flat angles C4'-P-C4' energy: -38.083
flat angles P-C4'-P energy: -20.852
tors. eta vs tors. theta energy: -36.621
Dist. restrs. and SS energy: 12.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -421.919478 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.919478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.581204 (E_RNA)
where:
Base-Base interactions energy: -291.199
where: short stacking energy: -114.931
Base-Backbone interact. energy: -0.395
local terms energy: -147.986584
where:
bonds (distance) C4'-P energy: -32.729
bonds (distance) P-C4' energy: -32.001
flat angles C4'-P-C4' energy: -25.256
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -34.357
Dist. restrs. and SS energy: 17.662 (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: 5
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -337.765907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.765907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.714892 (E_RNA)
where:
Base-Base interactions energy: -236.096
where: short stacking energy: -79.729
Base-Backbone interact. energy: -0.400
local terms energy: -114.218854
where:
bonds (distance) C4'-P energy: -29.957
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -35.801
flat angles P-C4'-P energy: -14.094
tors. eta vs tors. theta energy: -12.464
Dist. restrs. and SS energy: 12.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -273.014254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.014254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.575597 (E_RNA)
where:
Base-Base interactions energy: -146.732
where: short stacking energy: -66.468
Base-Backbone interact. energy: -1.122
local terms energy: -135.721010
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -38.715
flat angles P-C4'-P energy: -14.207
tors. eta vs tors. theta energy: -22.173
Dist. restrs. and SS energy: 10.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -253.670689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.670689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.930386 (E_RNA)
where:
Base-Base interactions energy: -156.003
where: short stacking energy: -78.586
Base-Backbone interact. energy: -0.433
local terms energy: -114.494984
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -21.597
flat angles P-C4'-P energy: -18.562
tors. eta vs tors. theta energy: -17.475
Dist. restrs. and SS energy: 17.260 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 353
Temperature: 1.300000
Total energy: -150.308424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.308424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.617089 (E_RNA)
where:
Base-Base interactions energy: -66.166
where: short stacking energy: -40.384
Base-Backbone interact. energy: 0.460
local terms energy: -98.457443
where:
bonds (distance) C4'-P energy: -27.064
bonds (distance) P-C4' energy: -26.456
flat angles C4'-P-C4' energy: -31.033
flat angles P-C4'-P energy: -17.069
tors. eta vs tors. theta energy: 3.165
Dist. restrs. and SS energy: 12.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -135.611259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.611259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.029881 (E_RNA)
where:
Base-Base interactions energy: -55.624
where: short stacking energy: -47.456
Base-Backbone interact. energy: -1.034
local terms energy: -96.372285
where:
bonds (distance) C4'-P energy: -23.201
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -21.979
flat angles P-C4'-P energy: -17.109
tors. eta vs tors. theta energy: 3.015
Dist. restrs. and SS energy: 17.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -536.369591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.369591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.480034 (E_RNA)
where:
Base-Base interactions energy: -389.959
where: short stacking energy: -154.511
Base-Backbone interact. energy: -0.267
local terms energy: -157.254176
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -18.441
tors. eta vs tors. theta energy: -43.165
Dist. restrs. and SS energy: 11.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -490.662739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.662739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.167393 (E_RNA)
where:
Base-Base interactions energy: -338.074
where: short stacking energy: -143.541
Base-Backbone interact. energy: -0.866
local terms energy: -162.227574
where:
bonds (distance) C4'-P energy: -27.791
bonds (distance) P-C4' energy: -35.758
flat angles C4'-P-C4' energy: -38.113
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -41.620
Dist. restrs. and SS energy: 10.505 (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: 9
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -467.846168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.846168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.822190 (E_RNA)
where:
Base-Base interactions energy: -317.901
where: short stacking energy: -129.658
Base-Backbone interact. energy: -1.471
local terms energy: -163.450460
where:
bonds (distance) C4'-P energy: -26.661
bonds (distance) P-C4' energy: -37.500
flat angles C4'-P-C4' energy: -36.409
flat angles P-C4'-P energy: -23.061
tors. eta vs tors. theta energy: -39.820
Dist. restrs. and SS energy: 14.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -471.633079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.633079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.418440 (E_RNA)
where:
Base-Base interactions energy: -333.872
where: short stacking energy: -137.549
Base-Backbone interact. energy: -1.686
local terms energy: -151.860809
where:
bonds (distance) C4'-P energy: -31.896
bonds (distance) P-C4' energy: -34.939
flat angles C4'-P-C4' energy: -31.404
flat angles P-C4'-P energy: -13.615
tors. eta vs tors. theta energy: -40.007
Dist. restrs. and SS energy: 15.785 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -412.515374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.515374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.461252 (E_RNA)
where:
Base-Base interactions energy: -278.980
where: short stacking energy: -114.691
Base-Backbone interact. energy: -2.226
local terms energy: -148.254792
where:
bonds (distance) C4'-P energy: -35.595
bonds (distance) P-C4' energy: -34.337
flat angles C4'-P-C4' energy: -29.574
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -26.838
Dist. restrs. and SS energy: 16.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -351.719992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.719992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.036588 (E_RNA)
where:
Base-Base interactions energy: -227.878
where: short stacking energy: -97.424
Base-Backbone interact. energy: -0.979
local terms energy: -143.180160
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -35.465
flat angles C4'-P-C4' energy: -35.582
flat angles P-C4'-P energy: -16.700
tors. eta vs tors. theta energy: -23.853
Dist. restrs. and SS energy: 20.317 (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: 354
Temperature: 1.200000
Total energy: -258.637184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.637184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.375164 (E_RNA)
where:
Base-Base interactions energy: -152.298
where: short stacking energy: -68.620
Base-Backbone interact. energy: 0.735
local terms energy: -126.758039
where:
bonds (distance) C4'-P energy: -30.236
bonds (distance) P-C4' energy: -33.943
flat angles C4'-P-C4' energy: -30.908
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: -15.887
Dist. restrs. and SS energy: 18.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -224.604011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.604011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.561631 (E_RNA)
where:
Base-Base interactions energy: -137.638
where: short stacking energy: -64.206
Base-Backbone interact. energy: 1.650
local terms energy: -100.572949
where:
bonds (distance) C4'-P energy: -31.090
bonds (distance) P-C4' energy: -29.837
flat angles C4'-P-C4' energy: -19.371
flat angles P-C4'-P energy: -9.619
tors. eta vs tors. theta energy: -10.656
Dist. restrs. and SS energy: 11.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 354
Temperature: 1.300000
Total energy: -158.019733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.019733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.523773 (E_RNA)
where:
Base-Base interactions energy: -76.291
where: short stacking energy: -52.984
Base-Backbone interact. energy: -0.270
local terms energy: -102.963396
where:
bonds (distance) C4'-P energy: -31.014
bonds (distance) P-C4' energy: -28.969
flat angles C4'-P-C4' energy: -29.814
flat angles P-C4'-P energy: -13.678
tors. eta vs tors. theta energy: 0.512
Dist. restrs. and SS energy: 21.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 354
Temperature: 1.350000
Total energy: -146.504843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.504843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.956368 (E_RNA)
where:
Base-Base interactions energy: -77.842
where: short stacking energy: -42.926
Base-Backbone interact. energy: 0.304
local terms energy: -88.417750
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -29.816
flat angles C4'-P-C4' energy: -18.143
flat angles P-C4'-P energy: -14.784
tors. eta vs tors. theta energy: 1.664
Dist. restrs. and SS energy: 19.452 (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: 3
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -548.511794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.511794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.193295 (E_RNA)
where:
Base-Base interactions energy: -391.356
where: short stacking energy: -147.617
Base-Backbone interact. energy: -2.777
local terms energy: -168.060148
where:
bonds (distance) C4'-P energy: -30.367
bonds (distance) P-C4' energy: -33.273
flat angles C4'-P-C4' energy: -31.526
flat angles P-C4'-P energy: -26.734
tors. eta vs tors. theta energy: -46.161
Dist. restrs. and SS energy: 13.682 (S_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: 355
Temperature: 0.950000
Total energy: -473.881278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.881278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.803785 (E_RNA)
where:
Base-Base interactions energy: -321.952
where: short stacking energy: -132.517
Base-Backbone interact. energy: -0.741
local terms energy: -160.110516
where:
bonds (distance) C4'-P energy: -35.867
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -32.596
flat angles P-C4'-P energy: -23.361
tors. eta vs tors. theta energy: -38.076
Dist. restrs. and SS energy: 8.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -459.281742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.281742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.228519 (E_RNA)
where:
Base-Base interactions energy: -303.181
where: short stacking energy: -125.574
Base-Backbone interact. energy: -0.953
local terms energy: -168.094714
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -40.329
flat angles C4'-P-C4' energy: -32.438
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -44.418
Dist. restrs. and SS energy: 12.947 (S_DIST_RNA)
chem. 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: 1.050000
Total energy: -456.138670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.138670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.109179 (E_RNA)
where:
Base-Base interactions energy: -318.254
where: short stacking energy: -137.568
Base-Backbone interact. energy: -1.860
local terms energy: -151.995721
where:
bonds (distance) C4'-P energy: -23.712
bonds (distance) P-C4' energy: -37.170
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -24.380
tors. eta vs tors. theta energy: -37.659
Dist. restrs. and SS energy: 15.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -415.035927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.035927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.767550 (E_RNA)
where:
Base-Base interactions energy: -296.187
where: short stacking energy: -103.156
Base-Backbone interact. energy: -0.694
local terms energy: -132.887372
where:
bonds (distance) C4'-P energy: -25.145
bonds (distance) P-C4' energy: -36.053
flat angles C4'-P-C4' energy: -32.767
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -22.974
Dist. restrs. and SS energy: 14.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -361.133202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.133202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.353231 (E_RNA)
where:
Base-Base interactions energy: -244.619
where: short stacking energy: -94.530
Base-Backbone interact. energy: 0.111
local terms energy: -131.844681
where:
bonds (distance) C4'-P energy: -31.946
bonds (distance) P-C4' energy: -28.242
flat angles C4'-P-C4' energy: -32.517
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -21.148
Dist. restrs. and SS energy: 15.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -265.099189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.099189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.214674 (E_RNA)
where:
Base-Base interactions energy: -155.484
where: short stacking energy: -89.831
Base-Backbone interact. energy: -1.552
local terms energy: -123.178636
where:
bonds (distance) C4'-P energy: -25.965
bonds (distance) P-C4' energy: -35.945
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -12.494
tors. eta vs tors. theta energy: -20.691
Dist. restrs. and SS energy: 15.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -159.414915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.414915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.002598 (E_RNA)
where:
Base-Base interactions energy: -68.078
where: short stacking energy: -39.583
Base-Backbone interact. energy: -1.397
local terms energy: -99.527404
where:
bonds (distance) C4'-P energy: -32.294
bonds (distance) P-C4' energy: -32.811
flat angles C4'-P-C4' energy: -18.553
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: 3.923
Dist. restrs. and SS energy: 9.588 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -175.611356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.611356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.744751 (E_RNA)
where:
Base-Base interactions energy: -80.201
where: short stacking energy: -48.104
Base-Backbone interact. energy: -2.442
local terms energy: -104.101728
where:
bonds (distance) C4'-P energy: -35.154
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -14.606
tors. eta vs tors. theta energy: 0.336
Dist. restrs. and SS energy: 11.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 355
Temperature: 1.350000
Total energy: -134.026649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.026649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.402807 (E_RNA)
where:
Base-Base interactions energy: -73.377
where: short stacking energy: -44.681
Base-Backbone interact. energy: -0.383
local terms energy: -73.643044
where:
bonds (distance) C4'-P energy: -14.721
bonds (distance) P-C4' energy: -30.744
flat angles C4'-P-C4' energy: -12.877
flat angles P-C4'-P energy: -7.355
tors. eta vs tors. theta energy: -7.945
Dist. restrs. and SS energy: 13.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -537.237555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.237555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.890806 (E_RNA)
where:
Base-Base interactions energy: -376.084
where: short stacking energy: -135.954
Base-Backbone interact. energy: -0.769
local terms energy: -171.046002
where:
bonds (distance) C4'-P energy: -34.190
bonds (distance) P-C4' energy: -35.849
flat angles C4'-P-C4' energy: -33.044
flat angles P-C4'-P energy: -27.108
tors. eta vs tors. theta energy: -40.855
Dist. restrs. and SS energy: 10.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.008 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -465.639088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.639088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.655171 (E_RNA)
where:
Base-Base interactions energy: -299.049
where: short stacking energy: -114.612
Base-Backbone interact. energy: -1.211
local terms energy: -176.394875
where:
bonds (distance) C4'-P energy: -33.522
bonds (distance) P-C4' energy: -39.256
flat angles C4'-P-C4' energy: -40.501
flat angles P-C4'-P energy: -25.571
tors. eta vs tors. theta energy: -37.544
Dist. restrs. and SS energy: 11.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -474.273094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.273094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.710351 (E_RNA)
where:
Base-Base interactions energy: -338.885
where: short stacking energy: -132.272
Base-Backbone interact. energy: 1.797
local terms energy: -153.464262
where:
bonds (distance) C4'-P energy: -35.132
bonds (distance) P-C4' energy: -33.633
flat angles C4'-P-C4' energy: -29.307
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -34.144
Dist. restrs. and SS energy: 15.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.842 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -438.857871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.857871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.249095 (E_RNA)
where:
Base-Base interactions energy: -284.039
where: short stacking energy: -127.940
Base-Backbone interact. energy: -0.187
local terms energy: -168.252634
where:
bonds (distance) C4'-P energy: -34.265
bonds (distance) P-C4' energy: -31.113
flat angles C4'-P-C4' energy: -36.657
flat angles P-C4'-P energy: -21.372
tors. eta vs tors. theta energy: -44.846
Dist. restrs. and SS energy: 13.391 (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: 10
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -416.716839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.716839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.890169 (E_RNA)
where:
Base-Base interactions energy: -288.480
where: short stacking energy: -102.606
Base-Backbone interact. energy: -1.019
local terms energy: -148.390585
where:
bonds (distance) C4'-P energy: -28.398
bonds (distance) P-C4' energy: -34.782
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -22.300
tors. eta vs tors. theta energy: -29.423
Dist. restrs. and SS energy: 21.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -383.111613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.111613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.445644 (E_RNA)
where:
Base-Base interactions energy: -267.439
where: short stacking energy: -114.131
Base-Backbone interact. energy: -0.792
local terms energy: -138.214402
where:
bonds (distance) C4'-P energy: -37.205
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -30.865
flat angles P-C4'-P energy: -20.103
tors. eta vs tors. theta energy: -25.049
Dist. restrs. and SS energy: 23.334 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -277.052252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.052252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.866886 (E_RNA)
where:
Base-Base interactions energy: -170.800
where: short stacking energy: -90.683
Base-Backbone interact. energy: -0.617
local terms energy: -123.450057
where:
bonds (distance) C4'-P energy: -29.386
bonds (distance) P-C4' energy: -34.149
flat angles C4'-P-C4' energy: -23.806
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -25.076
Dist. restrs. and SS energy: 17.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -165.761383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.761383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.226871 (E_RNA)
where:
Base-Base interactions energy: -71.344
where: short stacking energy: -44.861
Base-Backbone interact. energy: -1.830
local terms energy: -108.053000
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -24.230
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -2.139
Dist. restrs. and SS energy: 15.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 356
Temperature: 1.300000
Total energy: -153.695934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.695934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.814086 (E_RNA)
where:
Base-Base interactions energy: -79.307
where: short stacking energy: -39.556
Base-Backbone interact. energy: 2.567
local terms energy: -97.073893
where:
bonds (distance) C4'-P energy: -29.349
bonds (distance) P-C4' energy: -29.694
flat angles C4'-P-C4' energy: -20.129
flat angles P-C4'-P energy: -18.112
tors. eta vs tors. theta energy: 0.210
Dist. restrs. and SS energy: 20.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -157.407439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.407439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.523225 (E_RNA)
where:
Base-Base interactions energy: -71.271
where: short stacking energy: -50.442
Base-Backbone interact. energy: 3.917
local terms energy: -102.169074
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -30.268
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: 2.832
Dist. restrs. and SS energy: 12.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -529.890868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.890868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.043658 (E_RNA)
where:
Base-Base interactions energy: -383.895
where: short stacking energy: -137.839
Base-Backbone interact. energy: -2.092
local terms energy: -158.056160
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -30.175
flat angles C4'-P-C4' energy: -31.066
flat angles P-C4'-P energy: -23.429
tors. eta vs tors. theta energy: -41.903
Dist. restrs. and SS energy: 14.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -458.779480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.779480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.768447 (E_RNA)
where:
Base-Base interactions energy: -305.633
where: short stacking energy: -130.688
Base-Backbone interact. energy: 1.011
local terms energy: -164.146628
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -33.961
flat angles C4'-P-C4' energy: -35.734
flat angles P-C4'-P energy: -25.452
tors. eta vs tors. theta energy: -36.935
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: 3, replica: 2
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -476.390204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.390204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.580665 (E_RNA)
where:
Base-Base interactions energy: -343.984
where: short stacking energy: -146.121
Base-Backbone interact. energy: -2.442
local terms energy: -147.155004
where:
bonds (distance) C4'-P energy: -23.734
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -36.751
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -40.640
Dist. restrs. and SS energy: 17.190 (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: 9
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -431.753118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.753118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.544014 (E_RNA)
where:
Base-Base interactions energy: -295.885
where: short stacking energy: -132.250
Base-Backbone interact. energy: -0.771
local terms energy: -147.888400
where:
bonds (distance) C4'-P energy: -21.939
bonds (distance) P-C4' energy: -30.949
flat angles C4'-P-C4' energy: -29.009
flat angles P-C4'-P energy: -29.117
tors. eta vs tors. theta energy: -36.874
Dist. restrs. and SS energy: 12.791 (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: 10
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -429.086439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.086439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.231671 (E_RNA)
where:
Base-Base interactions energy: -296.281
where: short stacking energy: -123.374
Base-Backbone interact. energy: -0.972
local terms energy: -144.978895
where:
bonds (distance) C4'-P energy: -25.769
bonds (distance) P-C4' energy: -28.867
flat angles C4'-P-C4' energy: -28.462
flat angles P-C4'-P energy: -26.432
tors. eta vs tors. theta energy: -35.449
Dist. restrs. and SS energy: 13.145 (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: 5
=====================================
Write number: 357
Temperature: 1.150000
Total energy: -356.538790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.538790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.723657 (E_RNA)
where:
Base-Base interactions energy: -252.175
where: short stacking energy: -96.991
Base-Backbone interact. energy: -1.338
local terms energy: -119.210978
where:
bonds (distance) C4'-P energy: -27.289
bonds (distance) P-C4' energy: -26.761
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -18.168
Dist. restrs. and SS energy: 16.185 (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: 8
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -265.730365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.905083 (E_RNA)
where:
Base-Base interactions energy: -163.139
where: short stacking energy: -82.576
Base-Backbone interact. energy: 0.303
local terms energy: -124.069899
where:
bonds (distance) C4'-P energy: -16.467
bonds (distance) P-C4' energy: -37.446
flat angles C4'-P-C4' energy: -30.410
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -21.206
Dist. restrs. and SS energy: 21.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -190.845674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.845674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.927078 (E_RNA)
where:
Base-Base interactions energy: -87.037
where: short stacking energy: -40.768
Base-Backbone interact. energy: -1.637
local terms energy: -109.252866
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -33.823
flat angles C4'-P-C4' energy: -27.580
flat angles P-C4'-P energy: -19.138
tors. eta vs tors. theta energy: -1.686
Dist. restrs. and SS energy: 7.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -151.177487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.177487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.327629 (E_RNA)
where:
Base-Base interactions energy: -66.629
where: short stacking energy: -39.701
Base-Backbone interact. energy: 2.062
local terms energy: -101.761446
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -34.173
flat angles C4'-P-C4' energy: -25.432
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: 2.665
Dist. restrs. and SS energy: 15.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -121.752422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -121.752422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.444966 (E_RNA)
where:
Base-Base interactions energy: -45.254
where: short stacking energy: -30.625
Base-Backbone interact. energy: -0.629
local terms energy: -91.561045
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -32.598
flat angles C4'-P-C4' energy: -23.170
flat angles P-C4'-P energy: -7.298
tors. eta vs tors. theta energy: -1.824
Dist. restrs. and SS energy: 15.693 (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: 3
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -535.354399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.354399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.750879 (E_RNA)
where:
Base-Base interactions energy: -380.947
where: short stacking energy: -146.538
Base-Backbone interact. energy: -0.342
local terms energy: -166.462259
where:
bonds (distance) C4'-P energy: -34.959
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -35.723
flat angles P-C4'-P energy: -25.608
tors. eta vs tors. theta energy: -43.984
Dist. restrs. and SS energy: 12.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -464.107052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.107052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.783935 (E_RNA)
where:
Base-Base interactions energy: -317.626
where: short stacking energy: -118.122
Base-Backbone interact. energy: -3.490
local terms energy: -152.668580
where:
bonds (distance) C4'-P energy: -34.713
bonds (distance) P-C4' energy: -29.643
flat angles C4'-P-C4' energy: -38.878
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -33.064
Dist. restrs. and SS energy: 9.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -465.911518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.911518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.391374 (E_RNA)
where:
Base-Base interactions energy: -322.389
where: short stacking energy: -143.282
Base-Backbone interact. energy: -1.492
local terms energy: -158.737580
where:
bonds (distance) C4'-P energy: -30.757
bonds (distance) P-C4' energy: -27.890
flat angles C4'-P-C4' energy: -33.162
flat angles P-C4'-P energy: -25.401
tors. eta vs tors. theta energy: -41.528
Dist. restrs. and SS energy: 16.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.228 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 358
Temperature: 1.050000
Total energy: -419.915100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.915100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.156055 (E_RNA)
where:
Base-Base interactions energy: -268.010
where: short stacking energy: -107.465
Base-Backbone interact. energy: -0.075
local terms energy: -167.376068
where:
bonds (distance) C4'-P energy: -30.876
bonds (distance) P-C4' energy: -35.727
flat angles C4'-P-C4' energy: -35.712
flat angles P-C4'-P energy: -30.554
tors. eta vs tors. theta energy: -34.507
Dist. restrs. and SS energy: 15.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -431.881564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.881564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.754341 (E_RNA)
where:
Base-Base interactions energy: -300.690
where: short stacking energy: -118.544
Base-Backbone interact. energy: -0.911
local terms energy: -147.154091
where:
bonds (distance) C4'-P energy: -35.049
bonds (distance) P-C4' energy: -35.281
flat angles C4'-P-C4' energy: -28.336
flat angles P-C4'-P energy: -21.250
tors. eta vs tors. theta energy: -27.238
Dist. restrs. and SS energy: 16.873 (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: 5
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -347.645077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.645077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.981516 (E_RNA)
where:
Base-Base interactions energy: -229.862
where: short stacking energy: -85.403
Base-Backbone interact. energy: -1.144
local terms energy: -131.975319
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -36.060
flat angles C4'-P-C4' energy: -21.356
flat angles P-C4'-P energy: -20.715
tors. eta vs tors. theta energy: -22.233
Dist. restrs. and SS energy: 15.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -241.631333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.631333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.667312 (E_RNA)
where:
Base-Base interactions energy: -135.389
where: short stacking energy: -76.656
Base-Backbone interact. energy: 0.259
local terms energy: -119.537262
where:
bonds (distance) C4'-P energy: -32.704
bonds (distance) P-C4' energy: -37.255
flat angles C4'-P-C4' energy: -20.206
flat angles P-C4'-P energy: -21.000
tors. eta vs tors. theta energy: -8.373
Dist. restrs. and SS energy: 13.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -236.230162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.230162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.178977 (E_RNA)
where:
Base-Base interactions energy: -126.790
where: short stacking energy: -52.474
Base-Backbone interact. energy: -1.344
local terms energy: -121.044596
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -36.395
flat angles C4'-P-C4' energy: -27.318
flat angles P-C4'-P energy: -13.751
tors. eta vs tors. theta energy: -13.494
Dist. restrs. and SS energy: 12.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -145.321042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.321042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.164044 (E_RNA)
where:
Base-Base interactions energy: -65.796
where: short stacking energy: -40.297
Base-Backbone interact. energy: 2.266
local terms energy: -90.634882
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -36.533
flat angles C4'-P-C4' energy: -21.861
flat angles P-C4'-P energy: -8.752
tors. eta vs tors. theta energy: 3.694
Dist. restrs. and SS energy: 8.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 358
Temperature: 1.350000
Total energy: -146.160174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.160174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.498663 (E_RNA)
where:
Base-Base interactions energy: -71.012
where: short stacking energy: -44.842
Base-Backbone interact. energy: -1.051
local terms energy: -87.435496
where:
bonds (distance) C4'-P energy: -35.256
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -20.108
flat angles P-C4'-P energy: -6.640
tors. eta vs tors. theta energy: 4.014
Dist. restrs. and SS energy: 13.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -536.879456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.879456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.248373 (E_RNA)
where:
Base-Base interactions energy: -380.474
where: short stacking energy: -150.770
Base-Backbone interact. energy: -1.946
local terms energy: -164.828265
where:
bonds (distance) C4'-P energy: -28.254
bonds (distance) P-C4' energy: -34.318
flat angles C4'-P-C4' energy: -31.784
flat angles P-C4'-P energy: -23.758
tors. eta vs tors. theta energy: -46.714
Dist. restrs. and SS energy: 10.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -479.596203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.596203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.255052 (E_RNA)
where:
Base-Base interactions energy: -341.195
where: short stacking energy: -134.322
Base-Backbone interact. energy: -1.004
local terms energy: -150.055755
where:
bonds (distance) C4'-P energy: -36.317
bonds (distance) P-C4' energy: -33.860
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -35.672
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: 3, replica: 1
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -466.196446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.196446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.424462 (E_RNA)
where:
Base-Base interactions energy: -315.339
where: short stacking energy: -118.933
Base-Backbone interact. energy: -1.332
local terms energy: -157.753026
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -36.056
flat angles C4'-P-C4' energy: -35.200
flat angles P-C4'-P energy: -22.994
tors. eta vs tors. theta energy: -39.265
Dist. restrs. and SS energy: 8.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -451.201327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.201327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.458892 (E_RNA)
where:
Base-Base interactions energy: -313.289
where: short stacking energy: -136.087
Base-Backbone interact. energy: -0.464
local terms energy: -153.706457
where:
bonds (distance) C4'-P energy: -28.976
bonds (distance) P-C4' energy: -24.385
flat angles C4'-P-C4' energy: -34.703
flat angles P-C4'-P energy: -25.972
tors. eta vs tors. theta energy: -39.671
Dist. restrs. and SS energy: 16.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -417.177660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.177660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.252109 (E_RNA)
where:
Base-Base interactions energy: -284.354
where: short stacking energy: -116.465
Base-Backbone interact. energy: 0.634
local terms energy: -143.532565
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -31.650
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -33.007
Dist. restrs. and SS energy: 10.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -377.898938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.898938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.493559 (E_RNA)
where:
Base-Base interactions energy: -282.306
where: short stacking energy: -95.329
Base-Backbone interact. energy: -2.665
local terms energy: -112.523363
where:
bonds (distance) C4'-P energy: -24.074
bonds (distance) P-C4' energy: -32.339
flat angles C4'-P-C4' energy: -17.592
flat angles P-C4'-P energy: -22.747
tors. eta vs tors. theta energy: -15.772
Dist. restrs. and SS energy: 19.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -236.511179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.511179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.145238 (E_RNA)
where:
Base-Base interactions energy: -150.270
where: short stacking energy: -72.153
Base-Backbone interact. energy: 0.845
local terms energy: -109.719713
where:
bonds (distance) C4'-P energy: -32.289
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: -7.004
Dist. restrs. and SS energy: 22.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 359
Temperature: 1.250000
Total energy: -184.141221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.141221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.820756 (E_RNA)
where:
Base-Base interactions energy: -99.170
where: short stacking energy: -56.433
Base-Backbone interact. energy: 1.162
local terms energy: -94.813357
where:
bonds (distance) C4'-P energy: -24.663
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -27.331
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: 3.005
Dist. restrs. and SS energy: 8.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 359
Temperature: 1.300000
Total energy: -159.189096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.189096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.412989 (E_RNA)
where:
Base-Base interactions energy: -95.206
where: short stacking energy: -52.862
Base-Backbone interact. energy: 0.818
local terms energy: -80.025064
where:
bonds (distance) C4'-P energy: -18.629
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -21.393
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: 1.693
Dist. restrs. and SS energy: 15.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -163.174237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.174237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.584712 (E_RNA)
where:
Base-Base interactions energy: -63.207
where: short stacking energy: -34.508
Base-Backbone interact. energy: 1.377
local terms energy: -110.755541
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -36.672
flat angles C4'-P-C4' energy: -28.300
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: 7.727
Dist. restrs. and SS energy: 9.410 (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: 3
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -546.831585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.831585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.043084 (E_RNA)
where:
Base-Base interactions energy: -396.578
where: short stacking energy: -150.653
Base-Backbone interact. energy: -1.171
local terms energy: -160.294799
where:
bonds (distance) C4'-P energy: -32.352
bonds (distance) P-C4' energy: -31.432
flat angles C4'-P-C4' energy: -26.413
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -43.737
Dist. restrs. and SS energy: 11.211 (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: 360
Temperature: 0.950000
Total energy: -489.168975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.168975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.052806 (E_RNA)
where:
Base-Base interactions energy: -330.263
where: short stacking energy: -141.321
Base-Backbone interact. energy: -0.438
local terms energy: -171.697429
where:
bonds (distance) C4'-P energy: -31.807
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -35.351
flat angles P-C4'-P energy: -25.504
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 12.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.345 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -466.041803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.041803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.301102 (E_RNA)
where:
Base-Base interactions energy: -323.624
where: short stacking energy: -139.982
Base-Backbone interact. energy: 2.369
local terms energy: -161.045685
where:
bonds (distance) C4'-P energy: -32.657
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -37.348
flat angles P-C4'-P energy: -21.332
tors. eta vs tors. theta energy: -41.048
Dist. restrs. and SS energy: 16.259 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 360
Temperature: 1.050000
Total energy: -464.281323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.281323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.000815 (E_RNA)
where:
Base-Base interactions energy: -329.019
where: short stacking energy: -133.247
Base-Backbone interact. energy: 0.750
local terms energy: -142.731380
where:
bonds (distance) C4'-P energy: -27.734
bonds (distance) P-C4' energy: -23.154
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -19.712
tors. eta vs tors. theta energy: -41.576
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: 5, replica: 9
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -409.875461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.875461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.326401 (E_RNA)
where:
Base-Base interactions energy: -279.041
where: short stacking energy: -113.151
Base-Backbone interact. energy: 0.387
local terms energy: -142.672416
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -37.412
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -34.423
Dist. restrs. and SS energy: 11.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -332.301264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.301264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.558651 (E_RNA)
where:
Base-Base interactions energy: -227.902
where: short stacking energy: -78.852
Base-Backbone interact. energy: -1.341
local terms energy: -116.315628
where:
bonds (distance) C4'-P energy: -26.625
bonds (distance) P-C4' energy: -26.309
flat angles C4'-P-C4' energy: -28.256
flat angles P-C4'-P energy: -24.167
tors. eta vs tors. theta energy: -10.959
Dist. restrs. and SS energy: 13.257 (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: 8
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -254.607962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.607962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.465189 (E_RNA)
where:
Base-Base interactions energy: -153.835
where: short stacking energy: -69.349
Base-Backbone interact. energy: -0.784
local terms energy: -116.901486
where:
bonds (distance) C4'-P energy: -24.382
bonds (distance) P-C4' energy: -33.784
flat angles C4'-P-C4' energy: -32.163
flat angles P-C4'-P energy: -18.057
tors. eta vs tors. theta energy: -8.516
Dist. restrs. and SS energy: 16.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -197.202868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.202868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.585667 (E_RNA)
where:
Base-Base interactions energy: -126.592
where: short stacking energy: -64.608
Base-Backbone interact. energy: -0.607
local terms energy: -89.386324
where:
bonds (distance) C4'-P energy: -15.810
bonds (distance) P-C4' energy: -30.361
flat angles C4'-P-C4' energy: -25.535
flat angles P-C4'-P energy: -7.851
tors. eta vs tors. theta energy: -9.830
Dist. restrs. and SS energy: 19.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 360
Temperature: 1.300000
Total energy: -165.766114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.766114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.039319 (E_RNA)
where:
Base-Base interactions energy: -89.789
where: short stacking energy: -49.288
Base-Backbone interact. energy: -1.139
local terms energy: -91.111072
where:
bonds (distance) C4'-P energy: -19.443
bonds (distance) P-C4' energy: -28.187
flat angles C4'-P-C4' energy: -23.228
flat angles P-C4'-P energy: -8.245
tors. eta vs tors. theta energy: -12.009
Dist. restrs. and SS energy: 16.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -132.773678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.773678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.969527 (E_RNA)
where:
Base-Base interactions energy: -49.067
where: short stacking energy: -43.739
Base-Backbone interact. energy: -0.492
local terms energy: -99.030371
where:
bonds (distance) C4'-P energy: -33.967
bonds (distance) P-C4' energy: -22.408
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -3.897
Dist. restrs. and SS energy: 15.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -525.484355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.484355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.450332 (E_RNA)
where:
Base-Base interactions energy: -374.062
where: short stacking energy: -145.455
Base-Backbone interact. energy: -0.844
local terms energy: -163.543612
where:
bonds (distance) C4'-P energy: -29.648
bonds (distance) P-C4' energy: -25.594
flat angles C4'-P-C4' energy: -36.526
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -46.984
Dist. restrs. and SS energy: 12.966 (S_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: 361
Temperature: 0.950000
Total energy: -487.171849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.171849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.217516 (E_RNA)
where:
Base-Base interactions energy: -340.483
where: short stacking energy: -141.050
Base-Backbone interact. energy: -1.526
local terms energy: -158.208030
where:
bonds (distance) C4'-P energy: -31.304
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -15.472
tors. eta vs tors. theta energy: -43.165
Dist. restrs. and SS energy: 13.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -451.714025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.714025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.241636 (E_RNA)
where:
Base-Base interactions energy: -323.379
where: short stacking energy: -138.028
Base-Backbone interact. energy: -0.398
local terms energy: -145.464916
where:
bonds (distance) C4'-P energy: -31.894
bonds (distance) P-C4' energy: -22.047
flat angles C4'-P-C4' energy: -34.924
flat angles P-C4'-P energy: -19.588
tors. eta vs tors. theta energy: -37.012
Dist. restrs. and SS energy: 17.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -436.786112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.786112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.038501 (E_RNA)
where:
Base-Base interactions energy: -314.009
where: short stacking energy: -122.737
Base-Backbone interact. energy: -0.377
local terms energy: -132.652809
where:
bonds (distance) C4'-P energy: -31.616
bonds (distance) P-C4' energy: -26.974
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -14.136
tors. eta vs tors. theta energy: -31.459
Dist. restrs. and SS energy: 10.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -448.879133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.879133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.354686 (E_RNA)
where:
Base-Base interactions energy: -304.042
where: short stacking energy: -129.167
Base-Backbone interact. energy: 0.266
local terms energy: -150.578657
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -28.812
flat angles C4'-P-C4' energy: -31.704
flat angles P-C4'-P energy: -23.036
tors. eta vs tors. theta energy: -35.251
Dist. restrs. and SS energy: 5.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -332.983194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.983194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.067061 (E_RNA)
where:
Base-Base interactions energy: -231.212
where: short stacking energy: -97.823
Base-Backbone interact. energy: -0.219
local terms energy: -116.636123
where:
bonds (distance) C4'-P energy: -24.828
bonds (distance) P-C4' energy: -29.907
flat angles C4'-P-C4' energy: -27.871
flat angles P-C4'-P energy: -15.746
tors. eta vs tors. theta energy: -18.283
Dist. restrs. and SS energy: 15.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -262.122643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.122643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.486871 (E_RNA)
where:
Base-Base interactions energy: -151.494
where: short stacking energy: -65.365
Base-Backbone interact. energy: -0.826
local terms energy: -128.166961
where:
bonds (distance) C4'-P energy: -30.678
bonds (distance) P-C4' energy: -31.817
flat angles C4'-P-C4' energy: -30.225
flat angles P-C4'-P energy: -19.189
tors. eta vs tors. theta energy: -16.259
Dist. restrs. and SS energy: 18.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -168.658213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.658213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.261965 (E_RNA)
where:
Base-Base interactions energy: -75.771
where: short stacking energy: -42.000
Base-Backbone interact. energy: -2.979
local terms energy: -104.512377
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -33.321
flat angles P-C4'-P energy: -12.030
tors. eta vs tors. theta energy: -0.533
Dist. restrs. and SS energy: 14.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -190.556491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.556491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.717539 (E_RNA)
where:
Base-Base interactions energy: -102.251
where: short stacking energy: -63.298
Base-Backbone interact. energy: -0.198
local terms energy: -104.268775
where:
bonds (distance) C4'-P energy: -26.801
bonds (distance) P-C4' energy: -28.260
flat angles C4'-P-C4' energy: -23.306
flat angles P-C4'-P energy: -15.164
tors. eta vs tors. theta energy: -10.738
Dist. restrs. and SS energy: 16.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -142.222593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.222593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.027809 (E_RNA)
where:
Base-Base interactions energy: -71.294
where: short stacking energy: -38.797
Base-Backbone interact. energy: -1.697
local terms energy: -89.036226
where:
bonds (distance) C4'-P energy: -14.830
bonds (distance) P-C4' energy: -28.488
flat angles C4'-P-C4' energy: -22.353
flat angles P-C4'-P energy: -23.042
tors. eta vs tors. theta energy: -0.323
Dist. restrs. and SS energy: 19.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -518.043183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.043183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.295505 (E_RNA)
where:
Base-Base interactions energy: -357.519
where: short stacking energy: -132.105
Base-Backbone interact. energy: -3.135
local terms energy: -167.641471
where:
bonds (distance) C4'-P energy: -35.431
bonds (distance) P-C4' energy: -31.968
flat angles C4'-P-C4' energy: -32.944
flat angles P-C4'-P energy: -24.263
tors. eta vs tors. theta energy: -43.035
Dist. restrs. and SS energy: 10.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -487.824197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.824197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.165957 (E_RNA)
where:
Base-Base interactions energy: -332.782
where: short stacking energy: -138.479
Base-Backbone interact. energy: -1.019
local terms energy: -169.365482
where:
bonds (distance) C4'-P energy: -34.682
bonds (distance) P-C4' energy: -37.472
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -26.208
tors. eta vs tors. theta energy: -41.288
Dist. restrs. and SS energy: 15.342 (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: 10
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -461.921892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.921892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.237742 (E_RNA)
where:
Base-Base interactions energy: -310.793
where: short stacking energy: -130.444
Base-Backbone interact. energy: 0.948
local terms energy: -168.392766
where:
bonds (distance) C4'-P energy: -34.866
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -37.887
flat angles P-C4'-P energy: -24.558
tors. eta vs tors. theta energy: -37.640
Dist. restrs. and SS energy: 16.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -442.967924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.967924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.171483 (E_RNA)
where:
Base-Base interactions energy: -293.437
where: short stacking energy: -138.354
Base-Backbone interact. energy: -0.949
local terms energy: -162.785231
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -35.897
flat angles P-C4'-P energy: -23.046
tors. eta vs tors. theta energy: -41.942
Dist. restrs. and SS energy: 14.204 (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: 1
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -425.593502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.593502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.423747 (E_RNA)
where:
Base-Base interactions energy: -273.569
where: short stacking energy: -109.644
Base-Backbone interact. energy: -1.913
local terms energy: -155.941684
where:
bonds (distance) C4'-P energy: -30.016
bonds (distance) P-C4' energy: -35.707
flat angles C4'-P-C4' energy: -36.588
flat angles P-C4'-P energy: -19.916
tors. eta vs tors. theta energy: -33.715
Dist. restrs. and SS energy: 5.830 (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: 5
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -348.409356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.409356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.732694 (E_RNA)
where:
Base-Base interactions energy: -244.252
where: short stacking energy: -82.836
Base-Backbone interact. energy: 1.178
local terms energy: -123.659252
where:
bonds (distance) C4'-P energy: -30.055
bonds (distance) P-C4' energy: -30.697
flat angles C4'-P-C4' energy: -30.101
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -12.235
Dist. restrs. and SS energy: 18.323 (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: 7
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -217.081459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.081459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.803748 (E_RNA)
where:
Base-Base interactions energy: -129.989
where: short stacking energy: -58.340
Base-Backbone interact. energy: -1.942
local terms energy: -101.872734
where:
bonds (distance) C4'-P energy: -32.798
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -5.259
Dist. restrs. and SS energy: 16.722 (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: 8
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -260.163489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.163489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.244266 (E_RNA)
where:
Base-Base interactions energy: -157.440
where: short stacking energy: -65.704
Base-Backbone interact. energy: 1.485
local terms energy: -120.289680
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -29.798
flat angles C4'-P-C4' energy: -29.710
flat angles P-C4'-P energy: -17.452
tors. eta vs tors. theta energy: -14.334
Dist. restrs. and SS energy: 16.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 362
Temperature: 1.300000
Total energy: -152.412703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.412703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.933250 (E_RNA)
where:
Base-Base interactions energy: -77.287
where: short stacking energy: -41.490
Base-Backbone interact. energy: -0.479
local terms energy: -95.167810
where:
bonds (distance) C4'-P energy: -25.643
bonds (distance) P-C4' energy: -31.892
flat angles C4'-P-C4' energy: -20.186
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: 8.061
Dist. restrs. and SS energy: 20.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -182.474354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.474354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.125586 (E_RNA)
where:
Base-Base interactions energy: -88.169
where: short stacking energy: -44.615
Base-Backbone interact. energy: 0.433
local terms energy: -106.390073
where:
bonds (distance) C4'-P energy: -21.713
bonds (distance) P-C4' energy: -34.092
flat angles C4'-P-C4' energy: -27.424
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -9.359
Dist. restrs. and SS energy: 11.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -522.897000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.897000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.079213 (E_RNA)
where:
Base-Base interactions energy: -371.295
where: short stacking energy: -146.336
Base-Backbone interact. energy: -2.442
local terms energy: -159.341858
where:
bonds (distance) C4'-P energy: -30.580
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -20.161
tors. eta vs tors. theta energy: -47.212
Dist. restrs. and SS energy: 10.182 (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: 2
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -484.387269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.387269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.570062 (E_RNA)
where:
Base-Base interactions energy: -346.818
where: short stacking energy: -152.686
Base-Backbone interact. energy: 1.432
local terms energy: -153.446488
where:
bonds (distance) C4'-P energy: -24.322
bonds (distance) P-C4' energy: -33.380
flat angles C4'-P-C4' energy: -33.793
flat angles P-C4'-P energy: -19.456
tors. eta vs tors. theta energy: -42.496
Dist. restrs. and SS energy: 14.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -462.147033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.147033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.749152 (E_RNA)
where:
Base-Base interactions energy: -319.784
where: short stacking energy: -138.308
Base-Backbone interact. energy: -0.137
local terms energy: -156.827637
where:
bonds (distance) C4'-P energy: -35.810
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -30.592
flat angles P-C4'-P energy: -20.060
tors. eta vs tors. theta energy: -38.059
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: 4, replica: 1
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -452.489207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.489207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.677425 (E_RNA)
where:
Base-Base interactions energy: -316.812
where: short stacking energy: -118.532
Base-Backbone interact. energy: -1.584
local terms energy: -142.281271
where:
bonds (distance) C4'-P energy: -34.784
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -23.334
flat angles P-C4'-P energy: -24.151
tors. eta vs tors. theta energy: -27.462
Dist. restrs. and SS energy: 8.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -419.244560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.244560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.866253 (E_RNA)
where:
Base-Base interactions energy: -278.803
where: short stacking energy: -118.290
Base-Backbone interact. energy: -1.150
local terms energy: -151.913443
where:
bonds (distance) C4'-P energy: -26.064
bonds (distance) P-C4' energy: -34.910
flat angles C4'-P-C4' energy: -37.136
flat angles P-C4'-P energy: -21.993
tors. eta vs tors. theta energy: -31.811
Dist. restrs. and SS energy: 12.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -342.499104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.499104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.651171 (E_RNA)
where:
Base-Base interactions energy: -240.524
where: short stacking energy: -81.070
Base-Backbone interact. energy: -1.214
local terms energy: -114.913143
where:
bonds (distance) C4'-P energy: -29.102
bonds (distance) P-C4' energy: -26.746
flat angles C4'-P-C4' energy: -27.286
flat angles P-C4'-P energy: -17.696
tors. eta vs tors. theta energy: -14.083
Dist. restrs. and SS energy: 14.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -217.247474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.247474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.629012 (E_RNA)
where:
Base-Base interactions energy: -111.321
where: short stacking energy: -62.787
Base-Backbone interact. energy: -0.845
local terms energy: -117.463132
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -31.974
flat angles C4'-P-C4' energy: -25.580
flat angles P-C4'-P energy: -19.453
tors. eta vs tors. theta energy: -17.261
Dist. restrs. and SS energy: 12.382 (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: 363
Temperature: 1.250000
Total energy: -249.255051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.255051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.912365 (E_RNA)
where:
Base-Base interactions energy: -144.082
where: short stacking energy: -78.105
Base-Backbone interact. energy: -1.192
local terms energy: -120.637903
where:
bonds (distance) C4'-P energy: -23.504
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -29.193
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -24.788
Dist. restrs. and SS energy: 16.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -160.998512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.998512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.000240 (E_RNA)
where:
Base-Base interactions energy: -80.671
where: short stacking energy: -54.243
Base-Backbone interact. energy: 3.661
local terms energy: -95.000221
where:
bonds (distance) C4'-P energy: -25.276
bonds (distance) P-C4' energy: -23.442
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -11.048
tors. eta vs tors. theta energy: -6.772
Dist. restrs. and SS energy: 11.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -160.105005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.105005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.169361 (E_RNA)
where:
Base-Base interactions energy: -96.737
where: short stacking energy: -39.659
Base-Backbone interact. energy: -1.170
local terms energy: -76.262504
where:
bonds (distance) C4'-P energy: -15.070
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -20.178
flat angles P-C4'-P energy: -7.534
tors. eta vs tors. theta energy: -1.072
Dist. restrs. and SS energy: 14.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -536.982823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.982823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.680087 (E_RNA)
where:
Base-Base interactions energy: -384.047
where: short stacking energy: -142.249
Base-Backbone interact. energy: -2.404
local terms energy: -161.229403
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -23.464
tors. eta vs tors. theta energy: -41.967
Dist. restrs. and SS energy: 10.697 (S_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: 364
Temperature: 0.950000
Total energy: -497.585507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.585507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.777783 (E_RNA)
where:
Base-Base interactions energy: -348.767
where: short stacking energy: -144.674
Base-Backbone interact. energy: -1.279
local terms energy: -161.649497
where:
bonds (distance) C4'-P energy: -36.217
bonds (distance) P-C4' energy: -29.317
flat angles C4'-P-C4' energy: -35.838
flat angles P-C4'-P energy: -24.228
tors. eta vs tors. theta energy: -36.050
Dist. restrs. and SS energy: 13.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.918 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -444.185431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.185431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.564832 (E_RNA)
where:
Base-Base interactions energy: -309.870
where: short stacking energy: -123.954
Base-Backbone interact. energy: 0.967
local terms energy: -151.661500
where:
bonds (distance) C4'-P energy: -30.198
bonds (distance) P-C4' energy: -37.741
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -21.266
tors. eta vs tors. theta energy: -29.401
Dist. restrs. and SS energy: 16.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -457.845111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.845111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.467514 (E_RNA)
where:
Base-Base interactions energy: -312.905
where: short stacking energy: -115.615
Base-Backbone interact. energy: -1.018
local terms energy: -152.545340
where:
bonds (distance) C4'-P energy: -39.252
bonds (distance) P-C4' energy: -30.787
flat angles C4'-P-C4' energy: -31.146
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -30.433
Dist. restrs. and SS energy: 8.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -412.700293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.700293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.834085 (E_RNA)
where:
Base-Base interactions energy: -283.520
where: short stacking energy: -108.453
Base-Backbone interact. energy: -3.350
local terms energy: -138.964568
where:
bonds (distance) C4'-P energy: -23.331
bonds (distance) P-C4' energy: -36.148
flat angles C4'-P-C4' energy: -33.232
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -29.630
Dist. restrs. and SS energy: 13.134 (S_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: 364
Temperature: 1.150000
Total energy: -352.727470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.727470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.464811 (E_RNA)
where:
Base-Base interactions energy: -248.785
where: short stacking energy: -92.480
Base-Backbone interact. energy: -0.714
local terms energy: -117.965294
where:
bonds (distance) C4'-P energy: -26.133
bonds (distance) P-C4' energy: -26.282
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -18.945
tors. eta vs tors. theta energy: -19.176
Dist. restrs. and SS energy: 14.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -227.601653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.601653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.584708 (E_RNA)
where:
Base-Base interactions energy: -126.816
where: short stacking energy: -66.899
Base-Backbone interact. energy: -1.321
local terms energy: -112.448178
where:
bonds (distance) C4'-P energy: -27.383
bonds (distance) P-C4' energy: -34.812
flat angles C4'-P-C4' energy: -31.868
flat angles P-C4'-P energy: -17.779
tors. eta vs tors. theta energy: -0.606
Dist. restrs. and SS energy: 12.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -165.111329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.111329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.288733 (E_RNA)
where:
Base-Base interactions energy: -83.272
where: short stacking energy: -56.473
Base-Backbone interact. energy: -0.276
local terms energy: -99.740426
where:
bonds (distance) C4'-P energy: -32.068
bonds (distance) P-C4' energy: -24.940
flat angles C4'-P-C4' energy: -23.673
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -0.465
Dist. restrs. and SS energy: 18.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 364
Temperature: 1.300000
Total energy: -174.489398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.489398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.332706 (E_RNA)
where:
Base-Base interactions energy: -89.039
where: short stacking energy: -41.144
Base-Backbone interact. energy: 0.390
local terms energy: -99.683143
where:
bonds (distance) C4'-P energy: -30.430
bonds (distance) P-C4' energy: -28.825
flat angles C4'-P-C4' energy: -22.487
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -1.378
Dist. restrs. and SS energy: 13.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 364
Temperature: 1.350000
Total energy: -159.348124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.348124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.895618 (E_RNA)
where:
Base-Base interactions energy: -71.388
where: short stacking energy: -45.066
Base-Backbone interact. energy: -1.399
local terms energy: -98.108790
where:
bonds (distance) C4'-P energy: -26.899
bonds (distance) P-C4' energy: -29.253
flat angles C4'-P-C4' energy: -18.870
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -5.153
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: 3
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -537.772431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.772431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.911557 (E_RNA)
where:
Base-Base interactions energy: -395.026
where: short stacking energy: -147.009
Base-Backbone interact. energy: 0.450
local terms energy: -153.335701
where:
bonds (distance) C4'-P energy: -28.971
bonds (distance) P-C4' energy: -27.849
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -45.762
Dist. restrs. and SS energy: 10.139 (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: 2
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -490.428903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.428903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.450355 (E_RNA)
where:
Base-Base interactions energy: -344.440
where: short stacking energy: -141.506
Base-Backbone interact. energy: -1.734
local terms energy: -159.312000
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -35.865
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -41.097
Dist. restrs. and SS energy: 14.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.036 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -437.020756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.020756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.505639 (E_RNA)
where:
Base-Base interactions energy: -301.508
where: short stacking energy: -112.213
Base-Backbone interact. energy: -0.158
local terms energy: -151.839084
where:
bonds (distance) C4'-P energy: -34.355
bonds (distance) P-C4' energy: -36.589
flat angles C4'-P-C4' energy: -29.304
flat angles P-C4'-P energy: -22.056
tors. eta vs tors. theta energy: -29.536
Dist. restrs. and SS energy: 16.485 (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: 1
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -452.036532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.036532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.639448 (E_RNA)
where:
Base-Base interactions energy: -316.494
where: short stacking energy: -125.539
Base-Backbone interact. energy: -1.173
local terms energy: -145.971840
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -30.201
flat angles C4'-P-C4' energy: -31.819
flat angles P-C4'-P energy: -23.508
tors. eta vs tors. theta energy: -32.621
Dist. restrs. and SS energy: 11.603 (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: 9
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -397.712405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.712405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.745226 (E_RNA)
where:
Base-Base interactions energy: -266.755
where: short stacking energy: -119.112
Base-Backbone interact. energy: 0.000
local terms energy: -144.990564
where:
bonds (distance) C4'-P energy: -32.634
bonds (distance) P-C4' energy: -30.731
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -22.421
tors. eta vs tors. theta energy: -31.196
Dist. restrs. and SS energy: 14.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -332.726435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.726435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.521960 (E_RNA)
where:
Base-Base interactions energy: -227.256
where: short stacking energy: -83.840
Base-Backbone interact. energy: -0.868
local terms energy: -121.398435
where:
bonds (distance) C4'-P energy: -30.290
bonds (distance) P-C4' energy: -24.533
flat angles C4'-P-C4' energy: -32.299
flat angles P-C4'-P energy: -18.924
tors. eta vs tors. theta energy: -15.352
Dist. restrs. and SS energy: 16.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -248.843444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.843444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.602291 (E_RNA)
where:
Base-Base interactions energy: -148.846
where: short stacking energy: -74.066
Base-Backbone interact. energy: -0.409
local terms energy: -109.346964
where:
bonds (distance) C4'-P energy: -23.644
bonds (distance) P-C4' energy: -28.073
flat angles C4'-P-C4' energy: -29.728
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -9.133
Dist. restrs. and SS energy: 9.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -218.390555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.390555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.036458 (E_RNA)
where:
Base-Base interactions energy: -130.469
where: short stacking energy: -74.767
Base-Backbone interact. energy: -0.325
local terms energy: -99.241832
where:
bonds (distance) C4'-P energy: -28.428
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -25.918
flat angles P-C4'-P energy: -7.063
tors. eta vs tors. theta energy: -7.562
Dist. restrs. and SS energy: 11.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -140.574991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.574991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.258763 (E_RNA)
where:
Base-Base interactions energy: -51.913
where: short stacking energy: -46.814
Base-Backbone interact. energy: 1.260
local terms energy: -106.606447
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -34.181
flat angles C4'-P-C4' energy: -27.091
flat angles P-C4'-P energy: -13.853
tors. eta vs tors. theta energy: 1.135
Dist. restrs. and SS energy: 16.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -141.644168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.644168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.086717 (E_RNA)
where:
Base-Base interactions energy: -58.929
where: short stacking energy: -36.903
Base-Backbone interact. energy: 4.833
local terms energy: -100.990791
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -36.216
flat angles C4'-P-C4' energy: -23.949
flat angles P-C4'-P energy: -11.165
tors. eta vs tors. theta energy: 1.069
Dist. restrs. and SS energy: 13.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -530.851172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.851172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.211248 (E_RNA)
where:
Base-Base interactions energy: -368.388
where: short stacking energy: -145.158
Base-Backbone interact. energy: -2.691
local terms energy: -173.132460
where:
bonds (distance) C4'-P energy: -33.918
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -35.327
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -48.314
Dist. restrs. and SS energy: 13.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -503.228886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.228886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.842247 (E_RNA)
where:
Base-Base interactions energy: -351.861
where: short stacking energy: -141.421
Base-Backbone interact. energy: -1.700
local terms energy: -162.281964
where:
bonds (distance) C4'-P energy: -34.248
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -21.430
tors. eta vs tors. theta energy: -40.842
Dist. restrs. and SS energy: 12.613 (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: 1
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -471.243778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.243778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.367559 (E_RNA)
where:
Base-Base interactions energy: -331.466
where: short stacking energy: -124.297
Base-Backbone interact. energy: -1.282
local terms energy: -148.619548
where:
bonds (distance) C4'-P energy: -24.867
bonds (distance) P-C4' energy: -35.766
flat angles C4'-P-C4' energy: -34.462
flat angles P-C4'-P energy: -23.496
tors. eta vs tors. theta energy: -30.028
Dist. restrs. and SS energy: 10.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 366
Temperature: 1.050000
Total energy: -424.218983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.218983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.039502 (E_RNA)
where:
Base-Base interactions energy: -286.194
where: short stacking energy: -112.914
Base-Backbone interact. energy: -0.080
local terms energy: -151.765066
where:
bonds (distance) C4'-P energy: -30.897
bonds (distance) P-C4' energy: -27.612
flat angles C4'-P-C4' energy: -33.114
flat angles P-C4'-P energy: -23.448
tors. eta vs tors. theta energy: -36.694
Dist. restrs. and SS energy: 13.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -394.263170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.263170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.195952 (E_RNA)
where:
Base-Base interactions energy: -281.175
where: short stacking energy: -116.979
Base-Backbone interact. energy: -1.048
local terms energy: -128.973611
where:
bonds (distance) C4'-P energy: -18.655
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -27.612
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -35.985
Dist. restrs. and SS energy: 16.933 (S_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: 366
Temperature: 1.150000
Total energy: -309.683442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.683442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.617949 (E_RNA)
where:
Base-Base interactions energy: -201.395
where: short stacking energy: -77.597
Base-Backbone interact. energy: -1.762
local terms energy: -120.460681
where:
bonds (distance) C4'-P energy: -23.740
bonds (distance) P-C4' energy: -29.161
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -26.554
tors. eta vs tors. theta energy: -10.660
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: 7, replica: 7
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -219.811264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.811264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.901699 (E_RNA)
where:
Base-Base interactions energy: -117.202
where: short stacking energy: -69.194
Base-Backbone interact. energy: -1.507
local terms energy: -120.193229
where:
bonds (distance) C4'-P energy: -23.495
bonds (distance) P-C4' energy: -27.022
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -25.065
tors. eta vs tors. theta energy: -13.757
Dist. restrs. and SS energy: 19.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -200.141744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.141744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.118231 (E_RNA)
where:
Base-Base interactions energy: -108.298
where: short stacking energy: -59.224
Base-Backbone interact. energy: -0.693
local terms energy: -100.127419
where:
bonds (distance) C4'-P energy: -26.423
bonds (distance) P-C4' energy: -30.103
flat angles C4'-P-C4' energy: -27.611
flat angles P-C4'-P energy: -13.691
tors. eta vs tors. theta energy: -2.299
Dist. restrs. and SS energy: 8.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -152.369524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.369524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.277631 (E_RNA)
where:
Base-Base interactions energy: -67.035
where: short stacking energy: -46.347
Base-Backbone interact. energy: 1.661
local terms energy: -103.903958
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -31.238
flat angles C4'-P-C4' energy: -27.334
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -0.882
Dist. restrs. and SS energy: 16.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -166.352177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.352177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.857710 (E_RNA)
where:
Base-Base interactions energy: -89.642
where: short stacking energy: -47.558
Base-Backbone interact. energy: -1.364
local terms energy: -86.851075
where:
bonds (distance) C4'-P energy: -23.788
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -20.094
flat angles P-C4'-P energy: -7.851
tors. eta vs tors. theta energy: -5.794
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: 3
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -521.911284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.911284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.070705 (E_RNA)
where:
Base-Base interactions energy: -357.976
where: short stacking energy: -142.710
Base-Backbone interact. energy: -0.257
local terms energy: -176.838029
where:
bonds (distance) C4'-P energy: -31.132
bonds (distance) P-C4' energy: -37.600
flat angles C4'-P-C4' energy: -39.053
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -46.047
Dist. restrs. and SS energy: 13.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -494.204373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.414424 (E_RNA)
where:
Base-Base interactions energy: -353.449
where: short stacking energy: -147.839
Base-Backbone interact. energy: 0.578
local terms energy: -155.922736
where:
bonds (distance) C4'-P energy: -33.034
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -33.736
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -42.109
Dist. restrs. and SS energy: 14.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -476.540897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.540897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.721011 (E_RNA)
where:
Base-Base interactions energy: -340.283
where: short stacking energy: -133.672
Base-Backbone interact. energy: -1.074
local terms energy: -143.949884
where:
bonds (distance) C4'-P energy: -21.622
bonds (distance) P-C4' energy: -35.543
flat angles C4'-P-C4' energy: -30.886
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -39.584
Dist. restrs. and SS energy: 7.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.586 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -429.206330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.206330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.608992 (E_RNA)
where:
Base-Base interactions energy: -293.536
where: short stacking energy: -127.244
Base-Backbone interact. energy: -0.063
local terms energy: -152.010220
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -31.678
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -20.291
tors. eta vs tors. theta energy: -33.904
Dist. restrs. and SS energy: 16.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -383.112978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.112978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.836384 (E_RNA)
where:
Base-Base interactions energy: -259.251
where: short stacking energy: -113.794
Base-Backbone interact. energy: -0.952
local terms energy: -135.891598
where:
bonds (distance) C4'-P energy: -30.712
bonds (distance) P-C4' energy: -31.059
flat angles C4'-P-C4' energy: -26.266
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -26.784
Dist. restrs. and SS energy: 12.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -323.736378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.736378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.701919 (E_RNA)
where:
Base-Base interactions energy: -221.378
where: short stacking energy: -89.645
Base-Backbone interact. energy: -3.067
local terms energy: -117.257393
where:
bonds (distance) C4'-P energy: -28.134
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -12.642
tors. eta vs tors. theta energy: -13.809
Dist. restrs. and SS energy: 17.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -220.495634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.495634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.200393 (E_RNA)
where:
Base-Base interactions energy: -134.334
where: short stacking energy: -73.213
Base-Backbone interact. energy: 0.777
local terms energy: -98.644208
where:
bonds (distance) C4'-P energy: -11.757
bonds (distance) P-C4' energy: -34.201
flat angles C4'-P-C4' energy: -27.100
flat angles P-C4'-P energy: -15.565
tors. eta vs tors. theta energy: -10.021
Dist. restrs. and SS energy: 11.705 (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: 6
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -165.108727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.108727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.936303 (E_RNA)
where:
Base-Base interactions energy: -65.335
where: short stacking energy: -40.782
Base-Backbone interact. energy: -0.593
local terms energy: -109.008426
where:
bonds (distance) C4'-P energy: -33.709
bonds (distance) P-C4' energy: -34.634
flat angles C4'-P-C4' energy: -18.873
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: 0.856
Dist. restrs. and SS energy: 9.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -167.258815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.258815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.021413 (E_RNA)
where:
Base-Base interactions energy: -90.863
where: short stacking energy: -62.886
Base-Backbone interact. energy: 1.017
local terms energy: -96.176139
where:
bonds (distance) C4'-P energy: -27.097
bonds (distance) P-C4' energy: -24.051
flat angles C4'-P-C4' energy: -28.658
flat angles P-C4'-P energy: -12.342
tors. eta vs tors. theta energy: -4.028
Dist. restrs. and SS energy: 18.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 367
Temperature: 1.350000
Total energy: -128.092412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.092412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.588504 (E_RNA)
where:
Base-Base interactions energy: -65.642
where: short stacking energy: -30.813
Base-Backbone interact. energy: -1.511
local terms energy: -83.435521
where:
bonds (distance) C4'-P energy: -25.493
bonds (distance) P-C4' energy: -29.521
flat angles C4'-P-C4' energy: -16.031
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: 6.743
Dist. restrs. and SS energy: 22.496 (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: 2
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -503.624133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.624133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.644657 (E_RNA)
where:
Base-Base interactions energy: -352.322
where: short stacking energy: -146.779
Base-Backbone interact. energy: -0.881
local terms energy: -164.442016
where:
bonds (distance) C4'-P energy: -29.002
bonds (distance) P-C4' energy: -32.257
flat angles C4'-P-C4' energy: -34.774
flat angles P-C4'-P energy: -28.619
tors. eta vs tors. theta energy: -39.790
Dist. restrs. and SS energy: 14.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -512.725724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.725724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.956718 (E_RNA)
where:
Base-Base interactions energy: -366.300
where: short stacking energy: -137.990
Base-Backbone interact. energy: -2.016
local terms energy: -158.640611
where:
bonds (distance) C4'-P energy: -33.134
bonds (distance) P-C4' energy: -27.934
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -24.178
tors. eta vs tors. theta energy: -40.219
Dist. restrs. and SS energy: 14.231 (S_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: 368
Temperature: 1.000000
Total energy: -467.228343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.228343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.555318 (E_RNA)
where:
Base-Base interactions energy: -315.515
where: short stacking energy: -126.458
Base-Backbone interact. energy: -1.772
local terms energy: -157.267376
where:
bonds (distance) C4'-P energy: -35.634
bonds (distance) P-C4' energy: -32.754
flat angles C4'-P-C4' energy: -31.115
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -35.859
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: 4, replica: 10
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -438.084364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.084364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.047651 (E_RNA)
where:
Base-Base interactions energy: -295.045
where: short stacking energy: -120.071
Base-Backbone interact. energy: 0.062
local terms energy: -160.064314
where:
bonds (distance) C4'-P energy: -37.368
bonds (distance) P-C4' energy: -32.280
flat angles C4'-P-C4' energy: -29.270
flat angles P-C4'-P energy: -21.557
tors. eta vs tors. theta energy: -39.589
Dist. restrs. and SS energy: 16.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -372.610173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.610173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.321907 (E_RNA)
where:
Base-Base interactions energy: -234.573
where: short stacking energy: -87.225
Base-Backbone interact. energy: -1.180
local terms energy: -148.569599
where:
bonds (distance) C4'-P energy: -34.008
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -28.758
flat angles P-C4'-P energy: -22.655
tors. eta vs tors. theta energy: -29.278
Dist. restrs. and SS energy: 11.712 (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: 5
=====================================
Write number: 368
Temperature: 1.150000
Total energy: -299.796572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.796572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.519629 (E_RNA)
where:
Base-Base interactions energy: -207.614
where: short stacking energy: -95.196
Base-Backbone interact. energy: -0.918
local terms energy: -104.987741
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -25.891
flat angles C4'-P-C4' energy: -22.235
flat angles P-C4'-P energy: -23.466
tors. eta vs tors. theta energy: -8.103
Dist. restrs. and SS energy: 13.723 (S_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: 368
Temperature: 1.200000
Total energy: -206.709671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.709671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.054809 (E_RNA)
where:
Base-Base interactions energy: -98.097
where: short stacking energy: -58.755
Base-Backbone interact. energy: -0.127
local terms energy: -118.830208
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -34.282
flat angles C4'-P-C4' energy: -26.185
flat angles P-C4'-P energy: -11.194
tors. eta vs tors. theta energy: -20.380
Dist. restrs. and SS energy: 10.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -155.523768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.523768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.646478 (E_RNA)
where:
Base-Base interactions energy: -69.828
where: short stacking energy: -48.248
Base-Backbone interact. energy: 0.457
local terms energy: -103.276046
where:
bonds (distance) C4'-P energy: -29.759
bonds (distance) P-C4' energy: -26.078
flat angles C4'-P-C4' energy: -22.771
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -1.695
Dist. restrs. and SS energy: 17.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 368
Temperature: 1.300000
Total energy: -165.114411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.114411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.515176 (E_RNA)
where:
Base-Base interactions energy: -80.618
where: short stacking energy: -57.092
Base-Backbone interact. energy: -0.683
local terms energy: -99.214321
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -20.887
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -11.017
tors. eta vs tors. theta energy: -5.334
Dist. restrs. and SS energy: 15.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 368
Temperature: 1.350000
Total energy: -168.498355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.498355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.665832 (E_RNA)
where:
Base-Base interactions energy: -73.692
where: short stacking energy: -37.991
Base-Backbone interact. energy: -0.680
local terms energy: -107.958787
where:
bonds (distance) C4'-P energy: -35.199
bonds (distance) P-C4' energy: -32.313
flat angles C4'-P-C4' energy: -25.430
flat angles P-C4'-P energy: -14.647
tors. eta vs tors. theta energy: -0.370
Dist. restrs. and SS energy: 13.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.665 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -514.899399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.899399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.799068 (E_RNA)
where:
Base-Base interactions energy: -354.190
where: short stacking energy: -147.964
Base-Backbone interact. energy: -1.893
local terms energy: -173.715686
where:
bonds (distance) C4'-P energy: -34.877
bonds (distance) P-C4' energy: -33.376
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -25.753
tors. eta vs tors. theta energy: -44.067
Dist. restrs. and SS energy: 14.900 (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: 3
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -493.557108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.557108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.879754 (E_RNA)
where:
Base-Base interactions energy: -341.084
where: short stacking energy: -128.290
Base-Backbone interact. energy: 0.045
local terms energy: -165.841266
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -37.319
flat angles P-C4'-P energy: -23.960
tors. eta vs tors. theta energy: -39.964
Dist. restrs. and SS energy: 13.323 (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: 1
=====================================
Write number: 369
Temperature: 1.000000
Total energy: -487.631488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.631488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.850635 (E_RNA)
where:
Base-Base interactions energy: -353.253
where: short stacking energy: -139.500
Base-Backbone interact. energy: -1.000
local terms energy: -141.627437
where:
bonds (distance) C4'-P energy: -25.740
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -26.352
flat angles P-C4'-P energy: -21.606
tors. eta vs tors. theta energy: -37.133
Dist. restrs. and SS energy: 8.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -446.242676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.242676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.364815 (E_RNA)
where:
Base-Base interactions energy: -310.663
where: short stacking energy: -128.992
Base-Backbone interact. energy: -1.294
local terms energy: -156.408263
where:
bonds (distance) C4'-P energy: -34.720
bonds (distance) P-C4' energy: -37.945
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -21.192
tors. eta vs tors. theta energy: -34.067
Dist. restrs. and SS energy: 22.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -388.227087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.227087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.194421 (E_RNA)
where:
Base-Base interactions energy: -248.698
where: short stacking energy: -109.715
Base-Backbone interact. energy: -1.032
local terms energy: -151.464152
where:
bonds (distance) C4'-P energy: -38.478
bonds (distance) P-C4' energy: -34.921
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -13.718
tors. eta vs tors. theta energy: -30.580
Dist. restrs. and SS energy: 12.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -291.524801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.524801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.318563 (E_RNA)
where:
Base-Base interactions energy: -182.412
where: short stacking energy: -83.336
Base-Backbone interact. energy: -1.345
local terms energy: -128.562052
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -35.960
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -26.368
tors. eta vs tors. theta energy: -10.685
Dist. restrs. and SS energy: 20.794 (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: 6
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -196.277767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.277767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.418539 (E_RNA)
where:
Base-Base interactions energy: -107.793
where: short stacking energy: -42.553
Base-Backbone interact. energy: -1.623
local terms energy: -101.002418
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -33.867
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -10.725
tors. eta vs tors. theta energy: 3.298
Dist. restrs. and SS energy: 14.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 369
Temperature: 1.250000
Total energy: -166.048259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.048259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.612475 (E_RNA)
where:
Base-Base interactions energy: -65.680
where: short stacking energy: -38.112
Base-Backbone interact. energy: 0.936
local terms energy: -115.708410
where:
bonds (distance) C4'-P energy: -30.523
bonds (distance) P-C4' energy: -35.452
flat angles C4'-P-C4' energy: -32.202
flat angles P-C4'-P energy: -17.393
tors. eta vs tors. theta energy: -0.139
Dist. restrs. and SS energy: 13.564 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -155.332163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.332163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.601170 (E_RNA)
where:
Base-Base interactions energy: -66.942
where: short stacking energy: -51.194
Base-Backbone interact. energy: -0.525
local terms energy: -103.135056
where:
bonds (distance) C4'-P energy: -28.194
bonds (distance) P-C4' energy: -28.389
flat angles C4'-P-C4' energy: -32.341
flat angles P-C4'-P energy: -8.416
tors. eta vs tors. theta energy: -5.795
Dist. restrs. and SS energy: 15.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 369
Temperature: 1.350000
Total energy: -144.152241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.152241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.138120 (E_RNA)
where:
Base-Base interactions energy: -69.433
where: short stacking energy: -39.158
Base-Backbone interact. energy: -0.893
local terms energy: -95.811866
where:
bonds (distance) C4'-P energy: -16.995
bonds (distance) P-C4' energy: -35.433
flat angles C4'-P-C4' energy: -29.353
flat angles P-C4'-P energy: -6.378
tors. eta vs tors. theta energy: -7.652
Dist. restrs. and SS energy: 21.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -495.452490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.452490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.362638 (E_RNA)
where:
Base-Base interactions energy: -334.692
where: short stacking energy: -131.695
Base-Backbone interact. energy: -1.374
local terms energy: -169.296078
where:
bonds (distance) C4'-P energy: -28.876
bonds (distance) P-C4' energy: -35.579
flat angles C4'-P-C4' energy: -33.916
flat angles P-C4'-P energy: -26.664
tors. eta vs tors. theta energy: -44.261
Dist. restrs. and SS energy: 9.910 (S_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: 370
Temperature: 0.950000
Total energy: -498.225362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.225362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.637582 (E_RNA)
where:
Base-Base interactions energy: -352.250
where: short stacking energy: -144.218
Base-Backbone interact. energy: 1.768
local terms energy: -164.155097
where:
bonds (distance) C4'-P energy: -36.529
bonds (distance) P-C4' energy: -35.403
flat angles C4'-P-C4' energy: -29.739
flat angles P-C4'-P energy: -20.013
tors. eta vs tors. theta energy: -42.471
Dist. restrs. and SS energy: 16.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -498.111191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.111191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.021961 (E_RNA)
where:
Base-Base interactions energy: -338.749
where: short stacking energy: -137.912
Base-Backbone interact. energy: -0.875
local terms energy: -167.398398
where:
bonds (distance) C4'-P energy: -32.276
bonds (distance) P-C4' energy: -36.096
flat angles C4'-P-C4' energy: -36.005
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -36.644
Dist. restrs. and SS energy: 8.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -445.206197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.206197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.858418 (E_RNA)
where:
Base-Base interactions energy: -308.392
where: short stacking energy: -128.060
Base-Backbone interact. energy: -0.949
local terms energy: -153.517192
where:
bonds (distance) C4'-P energy: -32.132
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -36.199
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -33.978
Dist. restrs. and SS energy: 17.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -395.282880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.282880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.048674 (E_RNA)
where:
Base-Base interactions energy: -271.730
where: short stacking energy: -129.237
Base-Backbone interact. energy: -0.505
local terms energy: -139.813444
where:
bonds (distance) C4'-P energy: -28.705
bonds (distance) P-C4' energy: -24.912
flat angles C4'-P-C4' energy: -30.379
flat angles P-C4'-P energy: -19.227
tors. eta vs tors. theta energy: -36.591
Dist. restrs. and SS energy: 16.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -303.041014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.041014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.855865 (E_RNA)
where:
Base-Base interactions energy: -207.053
where: short stacking energy: -90.521
Base-Backbone interact. energy: -0.732
local terms energy: -121.070824
where:
bonds (distance) C4'-P energy: -34.593
bonds (distance) P-C4' energy: -33.804
flat angles C4'-P-C4' energy: -20.213
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: -19.280
Dist. restrs. and SS energy: 25.815 (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: 6
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -197.176781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.176781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.174817 (E_RNA)
where:
Base-Base interactions energy: -96.598
where: short stacking energy: -53.290
Base-Backbone interact. energy: -1.716
local terms energy: -106.861270
where:
bonds (distance) C4'-P energy: -35.132
bonds (distance) P-C4' energy: -38.122
flat angles C4'-P-C4' energy: -21.372
flat angles P-C4'-P energy: -8.790
tors. eta vs tors. theta energy: -3.445
Dist. restrs. and SS energy: 7.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -188.288306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.288306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.636842 (E_RNA)
where:
Base-Base interactions energy: -105.020
where: short stacking energy: -45.460
Base-Backbone interact. energy: -0.166
local terms energy: -91.451143
where:
bonds (distance) C4'-P energy: -25.205
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -7.966
tors. eta vs tors. theta energy: -0.249
Dist. restrs. and SS energy: 8.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 370
Temperature: 1.300000
Total energy: -158.437336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.437336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.848332 (E_RNA)
where:
Base-Base interactions energy: -58.052
where: short stacking energy: -49.498
Base-Backbone interact. energy: -0.680
local terms energy: -116.116447
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -39.770
flat angles C4'-P-C4' energy: -24.303
flat angles P-C4'-P energy: -16.109
tors. eta vs tors. theta energy: -7.930
Dist. restrs. and SS energy: 16.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -147.576215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.576215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.344944 (E_RNA)
where:
Base-Base interactions energy: -62.850
where: short stacking energy: -54.209
Base-Backbone interact. energy: -0.734
local terms energy: -93.760848
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -26.274
flat angles C4'-P-C4' energy: -21.101
flat angles P-C4'-P energy: -18.871
tors. eta vs tors. theta energy: 2.163
Dist. restrs. and SS energy: 9.769 (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: 3
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -517.279779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.279779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.117094 (E_RNA)
where:
Base-Base interactions energy: -354.243
where: short stacking energy: -128.787
Base-Backbone interact. energy: -3.863
local terms energy: -169.011583
where:
bonds (distance) C4'-P energy: -32.199
bonds (distance) P-C4' energy: -38.251
flat angles C4'-P-C4' energy: -36.093
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -39.664
Dist. restrs. and SS energy: 9.837 (S_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: 371
Temperature: 0.950000
Total energy: -482.179989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.179989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.468157 (E_RNA)
where:
Base-Base interactions energy: -325.547
where: short stacking energy: -140.715
Base-Backbone interact. energy: 0.496
local terms energy: -165.417904
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -33.990
flat angles C4'-P-C4' energy: -37.375
flat angles P-C4'-P energy: -22.427
tors. eta vs tors. theta energy: -39.642
Dist. restrs. and SS energy: 8.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -488.795291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.795291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.765919 (E_RNA)
where:
Base-Base interactions energy: -349.273
where: short stacking energy: -139.947
Base-Backbone interact. energy: 0.085
local terms energy: -154.577212
where:
bonds (distance) C4'-P energy: -29.594
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -31.371
flat angles P-C4'-P energy: -25.886
tors. eta vs tors. theta energy: -40.001
Dist. restrs. and SS energy: 14.971 (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: 10
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -443.105428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.105428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.556742 (E_RNA)
where:
Base-Base interactions energy: -308.294
where: short stacking energy: -135.296
Base-Backbone interact. energy: 0.010
local terms energy: -153.272757
where:
bonds (distance) C4'-P energy: -31.483
bonds (distance) P-C4' energy: -28.837
flat angles C4'-P-C4' energy: -31.054
flat angles P-C4'-P energy: -23.628
tors. eta vs tors. theta energy: -38.270
Dist. restrs. and SS energy: 18.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -416.083360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.083360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.537219 (E_RNA)
where:
Base-Base interactions energy: -271.047
where: short stacking energy: -124.789
Base-Backbone interact. energy: -0.557
local terms energy: -155.933683
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -37.399
flat angles C4'-P-C4' energy: -32.358
flat angles P-C4'-P energy: -13.903
tors. eta vs tors. theta energy: -42.352
Dist. restrs. and SS energy: 11.454 (S_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: 371
Temperature: 1.150000
Total energy: -326.431360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.431360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.595042 (E_RNA)
where:
Base-Base interactions energy: -219.541
where: short stacking energy: -86.611
Base-Backbone interact. energy: -0.152
local terms energy: -120.902119
where:
bonds (distance) C4'-P energy: -28.899
bonds (distance) P-C4' energy: -27.980
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -13.410
tors. eta vs tors. theta energy: -17.990
Dist. restrs. and SS energy: 14.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 371
Temperature: 1.200000
Total energy: -204.600842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.600842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.798627 (E_RNA)
where:
Base-Base interactions energy: -122.675
where: short stacking energy: -65.630
Base-Backbone interact. energy: 3.507
local terms energy: -97.631203
where:
bonds (distance) C4'-P energy: -22.594
bonds (distance) P-C4' energy: -27.676
flat angles C4'-P-C4' energy: -27.840
flat angles P-C4'-P energy: -13.876
tors. eta vs tors. theta energy: -5.647
Dist. restrs. and SS energy: 12.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -171.219656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.219656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.992101 (E_RNA)
where:
Base-Base interactions energy: -82.302
where: short stacking energy: -58.976
Base-Backbone interact. energy: -0.649
local terms energy: -107.041237
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -26.907
flat angles C4'-P-C4' energy: -29.236
flat angles P-C4'-P energy: -14.434
tors. eta vs tors. theta energy: -5.191
Dist. restrs. and SS energy: 18.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -165.929439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.929439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.308065 (E_RNA)
where:
Base-Base interactions energy: -87.345
where: short stacking energy: -53.575
Base-Backbone interact. energy: -0.543
local terms energy: -94.420799
where:
bonds (distance) C4'-P energy: -28.009
bonds (distance) P-C4' energy: -27.188
flat angles C4'-P-C4' energy: -18.770
flat angles P-C4'-P energy: -16.959
tors. eta vs tors. theta energy: -3.494
Dist. restrs. and SS energy: 16.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 371
Temperature: 1.350000
Total energy: -128.470223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.470223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.145910 (E_RNA)
where:
Base-Base interactions energy: -50.296
where: short stacking energy: -46.257
Base-Backbone interact. energy: 0.759
local terms energy: -92.608082
where:
bonds (distance) C4'-P energy: -24.156
bonds (distance) P-C4' energy: -25.922
flat angles C4'-P-C4' energy: -26.241
flat angles P-C4'-P energy: -14.167
tors. eta vs tors. theta energy: -2.123
Dist. restrs. and SS energy: 13.676 (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: 3
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -513.052184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.052184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.762404 (E_RNA)
where:
Base-Base interactions energy: -356.043
where: short stacking energy: -151.743
Base-Backbone interact. energy: 0.371
local terms energy: -170.090111
where:
bonds (distance) C4'-P energy: -36.743
bonds (distance) P-C4' energy: -37.247
flat angles C4'-P-C4' energy: -34.560
flat angles P-C4'-P energy: -20.489
tors. eta vs tors. theta energy: -41.051
Dist. restrs. and SS energy: 12.710 (S_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: 372
Temperature: 0.950000
Total energy: -506.681819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.681819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.385526 (E_RNA)
where:
Base-Base interactions energy: -356.285
where: short stacking energy: -136.563
Base-Backbone interact. energy: 0.102
local terms energy: -159.202851
where:
bonds (distance) C4'-P energy: -32.001
bonds (distance) P-C4' energy: -36.323
flat angles C4'-P-C4' energy: -35.143
flat angles P-C4'-P energy: -20.420
tors. eta vs tors. theta energy: -35.317
Dist. restrs. and SS energy: 8.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -496.042392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.042392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.925491 (E_RNA)
where:
Base-Base interactions energy: -345.561
where: short stacking energy: -132.321
Base-Backbone interact. energy: -2.662
local terms energy: -159.701948
where:
bonds (distance) C4'-P energy: -35.500
bonds (distance) P-C4' energy: -29.558
flat angles C4'-P-C4' energy: -34.014
flat angles P-C4'-P energy: -17.244
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 11.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -422.338833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.338833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.055846 (E_RNA)
where:
Base-Base interactions energy: -285.437
where: short stacking energy: -117.753
Base-Backbone interact. energy: 0.273
local terms energy: -152.892531
where:
bonds (distance) C4'-P energy: -32.691
bonds (distance) P-C4' energy: -34.572
flat angles C4'-P-C4' energy: -27.591
flat angles P-C4'-P energy: -24.287
tors. eta vs tors. theta energy: -33.751
Dist. restrs. and SS energy: 15.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -434.111263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.111263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.461047 (E_RNA)
where:
Base-Base interactions energy: -294.071
where: short stacking energy: -109.511
Base-Backbone interact. energy: -0.463
local terms energy: -152.926949
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -36.137
flat angles C4'-P-C4' energy: -21.562
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -47.317
Dist. restrs. and SS energy: 13.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -311.721506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.721506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.885913 (E_RNA)
where:
Base-Base interactions energy: -200.569
where: short stacking energy: -89.005
Base-Backbone interact. energy: 3.229
local terms energy: -129.545308
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -31.844
flat angles C4'-P-C4' energy: -35.270
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -14.160
Dist. restrs. and SS energy: 15.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -206.551267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.551267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.237491 (E_RNA)
where:
Base-Base interactions energy: -122.419
where: short stacking energy: -62.491
Base-Backbone interact. energy: 1.267
local terms energy: -97.085450
where:
bonds (distance) C4'-P energy: -18.464
bonds (distance) P-C4' energy: -33.469
flat angles C4'-P-C4' energy: -22.273
flat angles P-C4'-P energy: -16.914
tors. eta vs tors. theta energy: -5.966
Dist. restrs. and SS energy: 11.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -181.819441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.819441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.388449 (E_RNA)
where:
Base-Base interactions energy: -91.997
where: short stacking energy: -58.184
Base-Backbone interact. energy: -0.602
local terms energy: -111.789920
where:
bonds (distance) C4'-P energy: -28.793
bonds (distance) P-C4' energy: -35.184
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -14.576
tors. eta vs tors. theta energy: -3.504
Dist. restrs. and SS energy: 22.569 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -164.730193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.730193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.402017 (E_RNA)
where:
Base-Base interactions energy: -71.264
where: short stacking energy: -51.154
Base-Backbone interact. energy: -0.386
local terms energy: -106.752617
where:
bonds (distance) C4'-P energy: -26.808
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -24.502
flat angles P-C4'-P energy: -16.990
tors. eta vs tors. theta energy: -4.238
Dist. restrs. and SS energy: 13.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -125.101520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.101520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.809326 (E_RNA)
where:
Base-Base interactions energy: -62.933
where: short stacking energy: -33.647
Base-Backbone interact. energy: -0.319
local terms energy: -77.557107
where:
bonds (distance) C4'-P energy: -21.294
bonds (distance) P-C4' energy: -34.119
flat angles C4'-P-C4' energy: -18.669
flat angles P-C4'-P energy: -11.950
tors. eta vs tors. theta energy: 8.475
Dist. restrs. and SS energy: 15.708 (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: 3
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -544.092084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.092084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.446956 (E_RNA)
where:
Base-Base interactions energy: -379.333
where: short stacking energy: -152.050
Base-Backbone interact. energy: -2.622
local terms energy: -177.492019
where:
bonds (distance) C4'-P energy: -36.104
bonds (distance) P-C4' energy: -30.479
flat angles C4'-P-C4' energy: -38.785
flat angles P-C4'-P energy: -27.402
tors. eta vs tors. theta energy: -44.723
Dist. restrs. and SS energy: 15.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -515.474421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.474421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.606582 (E_RNA)
where:
Base-Base interactions energy: -373.244
where: short stacking energy: -144.286
Base-Backbone interact. energy: -1.084
local terms energy: -150.277879
where:
bonds (distance) C4'-P energy: -29.296
bonds (distance) P-C4' energy: -29.025
flat angles C4'-P-C4' energy: -33.046
flat angles P-C4'-P energy: -21.981
tors. eta vs tors. theta energy: -36.931
Dist. restrs. and SS energy: 9.132 (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: 2
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -491.350880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.350880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.107077 (E_RNA)
where:
Base-Base interactions energy: -345.672
where: short stacking energy: -145.396
Base-Backbone interact. energy: -1.186
local terms energy: -158.249534
where:
bonds (distance) C4'-P energy: -29.972
bonds (distance) P-C4' energy: -25.313
flat angles C4'-P-C4' energy: -35.241
flat angles P-C4'-P energy: -23.514
tors. eta vs tors. theta energy: -44.209
Dist. restrs. and SS energy: 13.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -450.462576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.462576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.392058 (E_RNA)
where:
Base-Base interactions energy: -305.821
where: short stacking energy: -136.502
Base-Backbone interact. energy: -0.756
local terms energy: -156.815287
where:
bonds (distance) C4'-P energy: -31.509
bonds (distance) P-C4' energy: -28.645
flat angles C4'-P-C4' energy: -35.567
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -41.259
Dist. restrs. and SS energy: 12.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -405.441826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.441826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.331270 (E_RNA)
where:
Base-Base interactions energy: -273.200
where: short stacking energy: -121.369
Base-Backbone interact. energy: -0.579
local terms energy: -148.553116
where:
bonds (distance) C4'-P energy: -32.330
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -31.628
flat angles P-C4'-P energy: -20.987
tors. eta vs tors. theta energy: -31.460
Dist. restrs. and SS energy: 16.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -305.209521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.209521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.762282 (E_RNA)
where:
Base-Base interactions energy: -184.945
where: short stacking energy: -76.167
Base-Backbone interact. energy: -0.718
local terms energy: -132.099146
where:
bonds (distance) C4'-P energy: -30.324
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -26.612
flat angles P-C4'-P energy: -22.830
tors. eta vs tors. theta energy: -20.971
Dist. restrs. and SS energy: 12.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -182.769172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.769172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.907749 (E_RNA)
where:
Base-Base interactions energy: -97.196
where: short stacking energy: -65.500
Base-Backbone interact. energy: 0.850
local terms energy: -111.561159
where:
bonds (distance) C4'-P energy: -31.484
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -8.257
tors. eta vs tors. theta energy: -11.545
Dist. restrs. and SS energy: 25.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -180.119069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.119069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.238258 (E_RNA)
where:
Base-Base interactions energy: -101.463
where: short stacking energy: -48.851
Base-Backbone interact. energy: -0.178
local terms energy: -93.596970
where:
bonds (distance) C4'-P energy: -31.635
bonds (distance) P-C4' energy: -29.282
flat angles C4'-P-C4' energy: -18.665
flat angles P-C4'-P energy: -10.807
tors. eta vs tors. theta energy: -3.208
Dist. restrs. and SS energy: 15.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 373
Temperature: 1.300000
Total energy: -142.041378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.041378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.117754 (E_RNA)
where:
Base-Base interactions energy: -80.867
where: short stacking energy: -36.558
Base-Backbone interact. energy: -0.819
local terms energy: -78.431029
where:
bonds (distance) C4'-P energy: -19.624
bonds (distance) P-C4' energy: -36.928
flat angles C4'-P-C4' energy: -17.330
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: 12.952
Dist. restrs. and SS energy: 18.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 373
Temperature: 1.350000
Total energy: -153.579454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.579454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.245076 (E_RNA)
where:
Base-Base interactions energy: -63.351
where: short stacking energy: -49.309
Base-Backbone interact. energy: 6.204
local terms energy: -108.098386
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -25.868
flat angles P-C4'-P energy: -16.026
tors. eta vs tors. theta energy: -6.546
Dist. restrs. and SS energy: 11.666 (S_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: 374
Temperature: 0.900000
Total energy: -520.069502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.069502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.727134 (E_RNA)
where:
Base-Base interactions energy: -351.076
where: short stacking energy: -131.542
Base-Backbone interact. energy: -1.453
local terms energy: -178.305405
where:
bonds (distance) C4'-P energy: -37.357
bonds (distance) P-C4' energy: -41.680
flat angles C4'-P-C4' energy: -35.847
flat angles P-C4'-P energy: -22.835
tors. eta vs tors. theta energy: -40.586
Dist. restrs. and SS energy: 10.658 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -524.408274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.408274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.391904 (E_RNA)
where:
Base-Base interactions energy: -377.829
where: short stacking energy: -138.252
Base-Backbone interact. energy: -3.126
local terms energy: -155.436638
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -31.859
flat angles C4'-P-C4' energy: -34.834
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -42.797
Dist. restrs. and SS energy: 11.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -499.421951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.421951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.434883 (E_RNA)
where:
Base-Base interactions energy: -343.636
where: short stacking energy: -147.551
Base-Backbone interact. energy: 0.683
local terms energy: -172.565319
where:
bonds (distance) C4'-P energy: -32.166
bonds (distance) P-C4' energy: -34.312
flat angles C4'-P-C4' energy: -37.735
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -40.297
Dist. restrs. and SS energy: 16.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.083 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -436.201116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.201116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.133521 (E_RNA)
where:
Base-Base interactions energy: -294.657
where: short stacking energy: -123.190
Base-Backbone interact. energy: 1.008
local terms energy: -157.484279
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -30.297
flat angles C4'-P-C4' energy: -36.704
flat angles P-C4'-P energy: -21.001
tors. eta vs tors. theta energy: -39.380
Dist. restrs. and SS energy: 14.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -414.609738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.609738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.206336 (E_RNA)
where:
Base-Base interactions energy: -278.044
where: short stacking energy: -104.390
Base-Backbone interact. energy: -0.196
local terms energy: -151.860356
where:
bonds (distance) C4'-P energy: -33.306
bonds (distance) P-C4' energy: -32.749
flat angles C4'-P-C4' energy: -35.123
flat angles P-C4'-P energy: -21.954
tors. eta vs tors. theta energy: -28.728
Dist. restrs. and SS energy: 13.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.894 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -291.381016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.381016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.838566 (E_RNA)
where:
Base-Base interactions energy: -178.071
where: short stacking energy: -87.625
Base-Backbone interact. energy: -1.060
local terms energy: -122.708135
where:
bonds (distance) C4'-P energy: -30.162
bonds (distance) P-C4' energy: -38.785
flat angles C4'-P-C4' energy: -26.809
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -13.118
Dist. restrs. and SS energy: 10.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -208.028104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.028104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.429931 (E_RNA)
where:
Base-Base interactions energy: -109.300
where: short stacking energy: -66.139
Base-Backbone interact. energy: -1.054
local terms energy: -112.075888
where:
bonds (distance) C4'-P energy: -34.351
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -31.154
flat angles P-C4'-P energy: -20.353
tors. eta vs tors. theta energy: -2.274
Dist. restrs. and SS energy: 14.402 (S_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: 374
Temperature: 1.250000
Total energy: -175.297599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.297599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.172487 (E_RNA)
where:
Base-Base interactions energy: -89.645
where: short stacking energy: -57.036
Base-Backbone interact. energy: -0.214
local terms energy: -101.312632
where:
bonds (distance) C4'-P energy: -24.709
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -21.034
flat angles P-C4'-P energy: -17.486
tors. eta vs tors. theta energy: -7.705
Dist. restrs. and SS energy: 15.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 374
Temperature: 1.300000
Total energy: -162.048418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.048418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.660668 (E_RNA)
where:
Base-Base interactions energy: -68.119
where: short stacking energy: -41.147
Base-Backbone interact. energy: 0.168
local terms energy: -108.710033
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -32.122
flat angles C4'-P-C4' energy: -25.851
flat angles P-C4'-P energy: -10.384
tors. eta vs tors. theta energy: -8.565
Dist. restrs. and SS energy: 14.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 374
Temperature: 1.350000
Total energy: -151.788585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.788585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.910246 (E_RNA)
where:
Base-Base interactions energy: -71.947
where: short stacking energy: -42.230
Base-Backbone interact. energy: -0.592
local terms energy: -94.884154
where:
bonds (distance) C4'-P energy: -30.065
bonds (distance) P-C4' energy: -31.376
flat angles C4'-P-C4' energy: -24.616
flat angles P-C4'-P energy: -14.357
tors. eta vs tors. theta energy: 5.531
Dist. restrs. and SS energy: 15.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -515.720578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.720578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.940319 (E_RNA)
where:
Base-Base interactions energy: -361.152
where: short stacking energy: -138.458
Base-Backbone interact. energy: -1.604
local terms energy: -163.184347
where:
bonds (distance) C4'-P energy: -30.181
bonds (distance) P-C4' energy: -37.125
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -35.703
Dist. restrs. and SS energy: 10.220 (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: 3
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -529.010701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.010701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.149787 (E_RNA)
where:
Base-Base interactions energy: -369.984
where: short stacking energy: -132.798
Base-Backbone interact. energy: -3.409
local terms energy: -167.757183
where:
bonds (distance) C4'-P energy: -35.373
bonds (distance) P-C4' energy: -32.921
flat angles C4'-P-C4' energy: -28.061
flat angles P-C4'-P energy: -25.314
tors. eta vs tors. theta energy: -46.088
Dist. restrs. and SS energy: 12.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -517.908565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.908565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.890685 (E_RNA)
where:
Base-Base interactions energy: -363.597
where: short stacking energy: -154.281
Base-Backbone interact. energy: -0.539
local terms energy: -170.754416
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -34.402
flat angles P-C4'-P energy: -28.474
tors. eta vs tors. theta energy: -44.352
Dist. restrs. and SS energy: 16.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -434.828640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.828640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.720490 (E_RNA)
where:
Base-Base interactions energy: -286.190
where: short stacking energy: -122.462
Base-Backbone interact. energy: -0.633
local terms energy: -159.897765
where:
bonds (distance) C4'-P energy: -25.179
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -34.721
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -41.747
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: 5, replica: 10
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -431.564164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.564164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.578054 (E_RNA)
where:
Base-Base interactions energy: -305.222
where: short stacking energy: -120.194
Base-Backbone interact. energy: -0.622
local terms energy: -142.834806
where:
bonds (distance) C4'-P energy: -29.544
bonds (distance) P-C4' energy: -28.726
flat angles C4'-P-C4' energy: -32.699
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -35.410
Dist. restrs. and SS energy: 16.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -295.104918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.104918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.637230 (E_RNA)
where:
Base-Base interactions energy: -188.071
where: short stacking energy: -85.744
Base-Backbone interact. energy: -0.971
local terms energy: -118.595620
where:
bonds (distance) C4'-P energy: -29.610
bonds (distance) P-C4' energy: -27.355
flat angles C4'-P-C4' energy: -29.082
flat angles P-C4'-P energy: -16.983
tors. eta vs tors. theta energy: -15.565
Dist. restrs. and SS energy: 12.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -252.867587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.867587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.075323 (E_RNA)
where:
Base-Base interactions energy: -140.761
where: short stacking energy: -84.179
Base-Backbone interact. energy: -0.223
local terms energy: -125.091626
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -25.925
flat angles C4'-P-C4' energy: -27.763
flat angles P-C4'-P energy: -22.366
tors. eta vs tors. theta energy: -23.617
Dist. restrs. and SS energy: 13.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -208.271578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.271578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.180393 (E_RNA)
where:
Base-Base interactions energy: -109.325
where: short stacking energy: -45.783
Base-Backbone interact. energy: -1.601
local terms energy: -110.253843
where:
bonds (distance) C4'-P energy: -33.700
bonds (distance) P-C4' energy: -34.218
flat angles C4'-P-C4' energy: -23.206
flat angles P-C4'-P energy: -14.911
tors. eta vs tors. theta energy: -4.217
Dist. restrs. and SS energy: 12.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 375
Temperature: 1.300000
Total energy: -154.902072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.902072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.724463 (E_RNA)
where:
Base-Base interactions energy: -69.142
where: short stacking energy: -43.557
Base-Backbone interact. energy: -1.758
local terms energy: -98.824668
where:
bonds (distance) C4'-P energy: -34.301
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -29.783
flat angles P-C4'-P energy: -9.727
tors. eta vs tors. theta energy: 5.095
Dist. restrs. and SS energy: 14.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -129.289453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.289453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.208115 (E_RNA)
where:
Base-Base interactions energy: -38.328
where: short stacking energy: -34.428
Base-Backbone interact. energy: -0.502
local terms energy: -104.377170
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -31.439
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -6.734
tors. eta vs tors. theta energy: -7.187
Dist. restrs. and SS energy: 13.919 (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: 3
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -536.418227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.418227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.087197 (E_RNA)
where:
Base-Base interactions energy: -390.927
where: short stacking energy: -147.675
Base-Backbone interact. energy: -1.821
local terms energy: -158.339369
where:
bonds (distance) C4'-P energy: -31.234
bonds (distance) P-C4' energy: -27.123
flat angles C4'-P-C4' energy: -32.685
flat angles P-C4'-P energy: -23.559
tors. eta vs tors. theta energy: -43.738
Dist. restrs. and SS energy: 14.669 (S_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: 376
Temperature: 0.950000
Total energy: -495.760068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.760068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.947558 (E_RNA)
where:
Base-Base interactions energy: -338.784
where: short stacking energy: -139.107
Base-Backbone interact. energy: -1.644
local terms energy: -163.518721
where:
bonds (distance) C4'-P energy: -29.387
bonds (distance) P-C4' energy: -35.634
flat angles C4'-P-C4' energy: -34.299
flat angles P-C4'-P energy: -25.097
tors. eta vs tors. theta energy: -39.101
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: 2
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -508.804084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.804084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.477654 (E_RNA)
where:
Base-Base interactions energy: -353.640
where: short stacking energy: -141.293
Base-Backbone interact. energy: -2.237
local terms energy: -169.601205
where:
bonds (distance) C4'-P energy: -31.365
bonds (distance) P-C4' energy: -33.208
flat angles C4'-P-C4' energy: -35.833
flat angles P-C4'-P energy: -26.175
tors. eta vs tors. theta energy: -43.021
Dist. restrs. and SS energy: 16.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -438.623199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.623199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.557740 (E_RNA)
where:
Base-Base interactions energy: -293.811
where: short stacking energy: -123.160
Base-Backbone interact. energy: -0.630
local terms energy: -155.117067
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -35.516
flat angles C4'-P-C4' energy: -30.117
flat angles P-C4'-P energy: -18.401
tors. eta vs tors. theta energy: -41.425
Dist. restrs. and SS energy: 10.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -423.863265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.863265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.538416 (E_RNA)
where:
Base-Base interactions energy: -301.831
where: short stacking energy: -130.823
Base-Backbone interact. energy: -0.348
local terms energy: -139.359552
where:
bonds (distance) C4'-P energy: -29.023
bonds (distance) P-C4' energy: -25.793
flat angles C4'-P-C4' energy: -30.481
flat angles P-C4'-P energy: -18.357
tors. eta vs tors. theta energy: -35.705
Dist. restrs. and SS energy: 17.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -304.172675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.172675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.971644 (E_RNA)
where:
Base-Base interactions energy: -183.357
where: short stacking energy: -73.540
Base-Backbone interact. energy: -1.619
local terms energy: -133.994860
where:
bonds (distance) C4'-P energy: -32.795
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -35.259
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -13.827
Dist. restrs. and SS energy: 14.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -240.366695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.366695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.515598 (E_RNA)
where:
Base-Base interactions energy: -131.169
where: short stacking energy: -75.716
Base-Backbone interact. energy: -0.767
local terms energy: -123.579317
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -28.332
flat angles P-C4'-P energy: -18.334
tors. eta vs tors. theta energy: -14.735
Dist. restrs. and SS energy: 15.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -213.685107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.685107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.819145 (E_RNA)
where:
Base-Base interactions energy: -125.957
where: short stacking energy: -63.080
Base-Backbone interact. energy: -1.337
local terms energy: -108.524811
where:
bonds (distance) C4'-P energy: -28.890
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -23.708
flat angles P-C4'-P energy: -16.504
tors. eta vs tors. theta energy: -6.055
Dist. restrs. and SS energy: 22.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -177.391060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.391060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.811994 (E_RNA)
where:
Base-Base interactions energy: -101.338
where: short stacking energy: -39.412
Base-Backbone interact. energy: -1.051
local terms energy: -87.422436
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -25.015
flat angles P-C4'-P energy: -15.136
tors. eta vs tors. theta energy: 9.703
Dist. restrs. and SS energy: 12.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 376
Temperature: 1.350000
Total energy: -139.379859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.379859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.933425 (E_RNA)
where:
Base-Base interactions energy: -60.877
where: short stacking energy: -45.230
Base-Backbone interact. energy: -0.172
local terms energy: -94.884476
where:
bonds (distance) C4'-P energy: -27.360
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -19.810
flat angles P-C4'-P energy: -14.675
tors. eta vs tors. theta energy: 2.699
Dist. restrs. and SS energy: 16.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -531.301195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.301195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.130961 (E_RNA)
where:
Base-Base interactions energy: -380.414
where: short stacking energy: -137.879
Base-Backbone interact. energy: 0.113
local terms energy: -162.830310
where:
bonds (distance) C4'-P energy: -31.749
bonds (distance) P-C4' energy: -35.300
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -20.485
tors. eta vs tors. theta energy: -43.968
Dist. restrs. and SS energy: 11.830 (S_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: 0.950000
Total energy: -499.569757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.569757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.735634 (E_RNA)
where:
Base-Base interactions energy: -343.864
where: short stacking energy: -131.858
Base-Backbone interact. energy: -0.576
local terms energy: -171.295572
where:
bonds (distance) C4'-P energy: -32.445
bonds (distance) P-C4' energy: -35.357
flat angles C4'-P-C4' energy: -36.149
flat angles P-C4'-P energy: -26.436
tors. eta vs tors. theta energy: -40.907
Dist. restrs. and SS energy: 16.166 (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: 1
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -480.507316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.507316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.615865 (E_RNA)
where:
Base-Base interactions energy: -336.324
where: short stacking energy: -132.276
Base-Backbone interact. energy: -0.405
local terms energy: -154.886710
where:
bonds (distance) C4'-P energy: -29.729
bonds (distance) P-C4' energy: -35.744
flat angles C4'-P-C4' energy: -36.707
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -35.410
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: 4, replica: 10
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -442.600112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.600112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.016566 (E_RNA)
where:
Base-Base interactions energy: -301.655
where: short stacking energy: -133.370
Base-Backbone interact. energy: -0.307
local terms energy: -157.054783
where:
bonds (distance) C4'-P energy: -29.793
bonds (distance) P-C4' energy: -33.257
flat angles C4'-P-C4' energy: -36.130
flat angles P-C4'-P energy: -24.828
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 16.416 (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: 9
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -423.757748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.757748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.696334 (E_RNA)
where:
Base-Base interactions energy: -291.276
where: short stacking energy: -118.704
Base-Backbone interact. energy: -0.297
local terms energy: -148.124161
where:
bonds (distance) C4'-P energy: -36.508
bonds (distance) P-C4' energy: -35.295
flat angles C4'-P-C4' energy: -29.691
flat angles P-C4'-P energy: -12.473
tors. eta vs tors. theta energy: -34.157
Dist. restrs. and SS energy: 15.939 (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: 5
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -288.619283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.619283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.580653 (E_RNA)
where:
Base-Base interactions energy: -188.073
where: short stacking energy: -87.293
Base-Backbone interact. energy: -0.262
local terms energy: -123.246133
where:
bonds (distance) C4'-P energy: -25.060
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -30.036
flat angles P-C4'-P energy: -20.338
tors. eta vs tors. theta energy: -15.861
Dist. restrs. and SS energy: 22.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -223.090416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.090416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.609731 (E_RNA)
where:
Base-Base interactions energy: -131.521
where: short stacking energy: -73.071
Base-Backbone interact. energy: 0.355
local terms energy: -109.444507
where:
bonds (distance) C4'-P energy: -27.892
bonds (distance) P-C4' energy: -30.360
flat angles C4'-P-C4' energy: -24.048
flat angles P-C4'-P energy: -12.003
tors. eta vs tors. theta energy: -15.142
Dist. restrs. and SS energy: 17.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -223.325627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.325627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.538925 (E_RNA)
where:
Base-Base interactions energy: -118.353
where: short stacking energy: -73.020
Base-Backbone interact. energy: -0.709
local terms energy: -115.477000
where:
bonds (distance) C4'-P energy: -22.685
bonds (distance) P-C4' energy: -31.191
flat angles C4'-P-C4' energy: -37.981
flat angles P-C4'-P energy: -11.248
tors. eta vs tors. theta energy: -12.373
Dist. restrs. and SS energy: 11.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 377
Temperature: 1.300000
Total energy: -166.341555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.341555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.727619 (E_RNA)
where:
Base-Base interactions energy: -79.728
where: short stacking energy: -42.003
Base-Backbone interact. energy: -0.769
local terms energy: -103.231168
where:
bonds (distance) C4'-P energy: -24.309
bonds (distance) P-C4' energy: -30.369
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -2.136
Dist. restrs. and SS energy: 17.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -148.621821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.621821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.991255 (E_RNA)
where:
Base-Base interactions energy: -67.277
where: short stacking energy: -43.180
Base-Backbone interact. energy: -0.913
local terms energy: -93.801260
where:
bonds (distance) C4'-P energy: -17.683
bonds (distance) P-C4' energy: -32.323
flat angles C4'-P-C4' energy: -22.373
flat angles P-C4'-P energy: -16.699
tors. eta vs tors. theta energy: -4.723
Dist. restrs. and SS energy: 13.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -518.170339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.170339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.067180 (E_RNA)
where:
Base-Base interactions energy: -372.241
where: short stacking energy: -150.086
Base-Backbone interact. energy: -1.394
local terms energy: -159.431969
where:
bonds (distance) C4'-P energy: -26.167
bonds (distance) P-C4' energy: -33.816
flat angles C4'-P-C4' energy: -37.332
flat angles P-C4'-P energy: -19.452
tors. eta vs tors. theta energy: -42.664
Dist. restrs. and SS energy: 14.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -484.928898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.928898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.394322 (E_RNA)
where:
Base-Base interactions energy: -330.638
where: short stacking energy: -124.302
Base-Backbone interact. energy: -1.073
local terms energy: -167.683015
where:
bonds (distance) C4'-P energy: -35.895
bonds (distance) P-C4' energy: -36.565
flat angles C4'-P-C4' energy: -34.146
flat angles P-C4'-P energy: -24.681
tors. eta vs tors. theta energy: -36.396
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: 3, replica: 1
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -478.253750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.253750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.146530 (E_RNA)
where:
Base-Base interactions energy: -332.972
where: short stacking energy: -138.815
Base-Backbone interact. energy: -1.758
local terms energy: -152.416578
where:
bonds (distance) C4'-P energy: -31.703
bonds (distance) P-C4' energy: -33.109
flat angles C4'-P-C4' energy: -28.423
flat angles P-C4'-P energy: -20.735
tors. eta vs tors. theta energy: -38.447
Dist. restrs. and SS energy: 8.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -430.942775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.942775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.651086 (E_RNA)
where:
Base-Base interactions energy: -297.719
where: short stacking energy: -123.086
Base-Backbone interact. energy: -0.479
local terms energy: -150.452962
where:
bonds (distance) C4'-P energy: -27.758
bonds (distance) P-C4' energy: -36.900
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -24.029
tors. eta vs tors. theta energy: -33.830
Dist. restrs. and SS energy: 17.708 (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: 9
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -379.849236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.849236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.088843 (E_RNA)
where:
Base-Base interactions energy: -260.404
where: short stacking energy: -116.788
Base-Backbone interact. energy: -0.351
local terms energy: -138.333995
where:
bonds (distance) C4'-P energy: -29.403
bonds (distance) P-C4' energy: -24.639
flat angles C4'-P-C4' energy: -34.674
flat angles P-C4'-P energy: -20.781
tors. eta vs tors. theta energy: -28.837
Dist. restrs. and SS energy: 19.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -284.427408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.427408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.790573 (E_RNA)
where:
Base-Base interactions energy: -185.990
where: short stacking energy: -93.588
Base-Backbone interact. energy: -1.333
local terms energy: -116.467304
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -29.380
flat angles C4'-P-C4' energy: -26.803
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -14.977
Dist. restrs. and SS energy: 19.363 (S_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: 378
Temperature: 1.200000
Total energy: -192.108712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.108712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.761486 (E_RNA)
where:
Base-Base interactions energy: -99.831
where: short stacking energy: -49.095
Base-Backbone interact. energy: -0.076
local terms energy: -106.854293
where:
bonds (distance) C4'-P energy: -33.969
bonds (distance) P-C4' energy: -26.580
flat angles C4'-P-C4' energy: -26.131
flat angles P-C4'-P energy: -22.395
tors. eta vs tors. theta energy: 2.221
Dist. restrs. and SS energy: 14.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -198.264090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.264090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.418958 (E_RNA)
where:
Base-Base interactions energy: -109.676
where: short stacking energy: -58.417
Base-Backbone interact. energy: 3.493
local terms energy: -107.236265
where:
bonds (distance) C4'-P energy: -34.072
bonds (distance) P-C4' energy: -33.444
flat angles C4'-P-C4' energy: -23.084
flat angles P-C4'-P energy: -12.388
tors. eta vs tors. theta energy: -4.248
Dist. restrs. and SS energy: 15.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 378
Temperature: 1.300000
Total energy: -141.854208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.854208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.619913 (E_RNA)
where:
Base-Base interactions energy: -60.084
where: short stacking energy: -46.103
Base-Backbone interact. energy: 1.055
local terms energy: -97.591420
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -38.732
flat angles C4'-P-C4' energy: -19.450
flat angles P-C4'-P energy: -22.868
tors. eta vs tors. theta energy: 7.849
Dist. restrs. and SS energy: 14.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -154.557159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.557159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.363987 (E_RNA)
where:
Base-Base interactions energy: -85.560
where: short stacking energy: -60.499
Base-Backbone interact. energy: -0.341
local terms energy: -80.463066
where:
bonds (distance) C4'-P energy: -28.433
bonds (distance) P-C4' energy: -27.525
flat angles C4'-P-C4' energy: -15.371
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: 1.243
Dist. restrs. and SS energy: 11.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -510.721670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.721670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.236090 (E_RNA)
where:
Base-Base interactions energy: -372.203
where: short stacking energy: -140.816
Base-Backbone interact. energy: -1.202
local terms energy: -149.830757
where:
bonds (distance) C4'-P energy: -19.662
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -24.906
tors. eta vs tors. theta energy: -39.940
Dist. restrs. and SS energy: 12.514 (S_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: 379
Temperature: 0.950000
Total energy: -495.410196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.410196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.083318 (E_RNA)
where:
Base-Base interactions energy: -348.491
where: short stacking energy: -133.307
Base-Backbone interact. energy: -1.338
local terms energy: -158.254651
where:
bonds (distance) C4'-P energy: -25.527
bonds (distance) P-C4' energy: -35.503
flat angles C4'-P-C4' energy: -37.568
flat angles P-C4'-P energy: -23.377
tors. eta vs tors. theta energy: -36.279
Dist. restrs. and SS energy: 12.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -486.111498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.111498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.142498 (E_RNA)
where:
Base-Base interactions energy: -342.980
where: short stacking energy: -139.849
Base-Backbone interact. energy: 0.734
local terms energy: -153.896141
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -28.206
flat angles C4'-P-C4' energy: -35.433
flat angles P-C4'-P energy: -20.675
tors. eta vs tors. theta energy: -38.819
Dist. restrs. and SS energy: 10.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -433.532719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.532719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.605069 (E_RNA)
where:
Base-Base interactions energy: -312.506
where: short stacking energy: -111.699
Base-Backbone interact. energy: 0.264
local terms energy: -135.362364
where:
bonds (distance) C4'-P energy: -31.747
bonds (distance) P-C4' energy: -32.712
flat angles C4'-P-C4' energy: -22.749
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -27.081
Dist. restrs. and SS energy: 14.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -383.004171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.004171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.799429 (E_RNA)
where:
Base-Base interactions energy: -261.049
where: short stacking energy: -119.739
Base-Backbone interact. energy: -0.031
local terms energy: -140.719661
where:
bonds (distance) C4'-P energy: -30.421
bonds (distance) P-C4' energy: -32.471
flat angles C4'-P-C4' energy: -25.430
flat angles P-C4'-P energy: -19.609
tors. eta vs tors. theta energy: -32.789
Dist. restrs. and SS energy: 18.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -300.529507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.529507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.007618 (E_RNA)
where:
Base-Base interactions energy: -196.739
where: short stacking energy: -79.675
Base-Backbone interact. energy: -0.092
local terms energy: -125.176055
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -31.805
flat angles P-C4'-P energy: -21.170
tors. eta vs tors. theta energy: -9.989
Dist. restrs. and SS energy: 21.478 (S_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: 379
Temperature: 1.200000
Total energy: -175.070134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.070134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.294687 (E_RNA)
where:
Base-Base interactions energy: -81.053
where: short stacking energy: -66.179
Base-Backbone interact. energy: 0.390
local terms energy: -109.631798
where:
bonds (distance) C4'-P energy: -26.594
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -27.866
flat angles P-C4'-P energy: -17.779
tors. eta vs tors. theta energy: -3.395
Dist. restrs. and SS energy: 15.225 (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: 7
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -186.025637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.025637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.925566 (E_RNA)
where:
Base-Base interactions energy: -97.789
where: short stacking energy: -66.190
Base-Backbone interact. energy: -0.103
local terms energy: -107.033700
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -29.260
flat angles C4'-P-C4' energy: -20.975
flat angles P-C4'-P energy: -22.445
tors. eta vs tors. theta energy: -6.060
Dist. restrs. and SS energy: 18.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -166.188573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.188573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.865542 (E_RNA)
where:
Base-Base interactions energy: -73.501
where: short stacking energy: -53.559
Base-Backbone interact. energy: -0.482
local terms energy: -104.882317
where:
bonds (distance) C4'-P energy: -27.316
bonds (distance) P-C4' energy: -34.350
flat angles C4'-P-C4' energy: -24.518
flat angles P-C4'-P energy: -10.501
tors. eta vs tors. theta energy: -8.197
Dist. restrs. and SS energy: 12.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -124.584595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.584595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.759948 (E_RNA)
where:
Base-Base interactions energy: -51.504
where: short stacking energy: -28.554
Base-Backbone interact. energy: 1.135
local terms energy: -89.391049
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -24.804
flat angles P-C4'-P energy: -6.615
tors. eta vs tors. theta energy: 1.805
Dist. restrs. and SS energy: 15.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -535.449833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.449833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.574563 (E_RNA)
where:
Base-Base interactions energy: -379.720
where: short stacking energy: -144.071
Base-Backbone interact. energy: -1.395
local terms energy: -166.459640
where:
bonds (distance) C4'-P energy: -28.333
bonds (distance) P-C4' energy: -36.164
flat angles C4'-P-C4' energy: -37.390
flat angles P-C4'-P energy: -22.261
tors. eta vs tors. theta energy: -42.311
Dist. restrs. and SS energy: 12.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -498.119169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.119169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.438656 (E_RNA)
where:
Base-Base interactions energy: -338.141
where: short stacking energy: -143.279
Base-Backbone interact. energy: -1.404
local terms energy: -171.893686
where:
bonds (distance) C4'-P energy: -34.117
bonds (distance) P-C4' energy: -35.237
flat angles C4'-P-C4' energy: -39.884
flat angles P-C4'-P energy: -26.713
tors. eta vs tors. theta energy: -35.942
Dist. restrs. and SS energy: 13.319 (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: 1
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -480.453256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.453256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.096666 (E_RNA)
where:
Base-Base interactions energy: -329.733
where: short stacking energy: -130.191
Base-Backbone interact. energy: -1.488
local terms energy: -158.876346
where:
bonds (distance) C4'-P energy: -26.255
bonds (distance) P-C4' energy: -36.151
flat angles C4'-P-C4' energy: -35.895
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -38.369
Dist. restrs. and SS energy: 9.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -431.608379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.608379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.846115 (E_RNA)
where:
Base-Base interactions energy: -302.214
where: short stacking energy: -130.210
Base-Backbone interact. energy: 1.633
local terms energy: -146.265640
where:
bonds (distance) C4'-P energy: -32.157
bonds (distance) P-C4' energy: -32.319
flat angles C4'-P-C4' energy: -29.021
flat angles P-C4'-P energy: -21.301
tors. eta vs tors. theta energy: -31.467
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: 5, replica: 9
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -401.980848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.980848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.015043 (E_RNA)
where:
Base-Base interactions energy: -251.545
where: short stacking energy: -125.736
Base-Backbone interact. energy: -0.392
local terms energy: -163.077362
where:
bonds (distance) C4'-P energy: -33.892
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -34.102
flat angles P-C4'-P energy: -26.538
tors. eta vs tors. theta energy: -35.994
Dist. restrs. and SS energy: 13.034 (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: 5
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -349.004656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.004656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.420494 (E_RNA)
where:
Base-Base interactions energy: -220.955
where: short stacking energy: -85.595
Base-Backbone interact. energy: -0.199
local terms energy: -138.266339
where:
bonds (distance) C4'-P energy: -29.497
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -31.214
flat angles P-C4'-P energy: -24.134
tors. eta vs tors. theta energy: -19.290
Dist. restrs. and SS energy: 10.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -171.180068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.180068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.193819 (E_RNA)
where:
Base-Base interactions energy: -83.436
where: short stacking energy: -53.623
Base-Backbone interact. energy: 0.208
local terms energy: -97.965225
where:
bonds (distance) C4'-P energy: -22.096
bonds (distance) P-C4' energy: -38.803
flat angles C4'-P-C4' energy: -26.729
flat angles P-C4'-P energy: -8.212
tors. eta vs tors. theta energy: -2.126
Dist. restrs. and SS energy: 10.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -181.733361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.733361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.485022 (E_RNA)
where:
Base-Base interactions energy: -105.342
where: short stacking energy: -51.737
Base-Backbone interact. energy: 3.685
local terms energy: -90.827401
where:
bonds (distance) C4'-P energy: -24.404
bonds (distance) P-C4' energy: -23.975
flat angles C4'-P-C4' energy: -20.194
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -0.873
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: 9, replica: 4
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -153.597591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.597591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.276292 (E_RNA)
where:
Base-Base interactions energy: -53.574
where: short stacking energy: -34.286
Base-Backbone interact. energy: 1.048
local terms energy: -112.749945
where:
bonds (distance) C4'-P energy: -32.613
bonds (distance) P-C4' energy: -32.955
flat angles C4'-P-C4' energy: -27.862
flat angles P-C4'-P energy: -13.373
tors. eta vs tors. theta energy: -5.947
Dist. restrs. and SS energy: 11.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 380
Temperature: 1.350000
Total energy: -165.708188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.708188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.599596 (E_RNA)
where:
Base-Base interactions energy: -85.577
where: short stacking energy: -50.872
Base-Backbone interact. energy: -1.341
local terms energy: -92.681011
where:
bonds (distance) C4'-P energy: -19.669
bonds (distance) P-C4' energy: -28.208
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -11.886
tors. eta vs tors. theta energy: -7.479
Dist. restrs. and SS energy: 13.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -526.385173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.385173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.097357 (E_RNA)
where:
Base-Base interactions energy: -380.740
where: short stacking energy: -146.178
Base-Backbone interact. energy: 1.330
local terms energy: -159.687351
where:
bonds (distance) C4'-P energy: -23.577
bonds (distance) P-C4' energy: -36.228
flat angles C4'-P-C4' energy: -34.314
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -42.397
Dist. restrs. and SS energy: 12.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -501.981982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.981982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.647387 (E_RNA)
where:
Base-Base interactions energy: -353.691
where: short stacking energy: -141.727
Base-Backbone interact. energy: -1.239
local terms energy: -160.717612
where:
bonds (distance) C4'-P energy: -33.263
bonds (distance) P-C4' energy: -26.807
flat angles C4'-P-C4' energy: -36.030
flat angles P-C4'-P energy: -19.966
tors. eta vs tors. theta energy: -44.651
Dist. restrs. and SS energy: 13.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -482.721930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.721930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.456122 (E_RNA)
where:
Base-Base interactions energy: -329.790
where: short stacking energy: -135.003
Base-Backbone interact. energy: -0.870
local terms energy: -162.796899
where:
bonds (distance) C4'-P energy: -32.343
bonds (distance) P-C4' energy: -37.090
flat angles C4'-P-C4' energy: -34.169
flat angles P-C4'-P energy: -23.009
tors. eta vs tors. theta energy: -36.186
Dist. restrs. and SS energy: 10.734 (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: 9
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -428.392425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.392425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.932021 (E_RNA)
where:
Base-Base interactions energy: -298.958
where: short stacking energy: -133.630
Base-Backbone interact. energy: -0.403
local terms energy: -139.571256
where:
bonds (distance) C4'-P energy: -25.222
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -21.815
flat angles P-C4'-P energy: -22.802
tors. eta vs tors. theta energy: -38.019
Dist. restrs. and SS energy: 10.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -409.793805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.793805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.223015 (E_RNA)
where:
Base-Base interactions energy: -292.876
where: short stacking energy: -115.135
Base-Backbone interact. energy: -0.696
local terms energy: -134.650477
where:
bonds (distance) C4'-P energy: -26.841
bonds (distance) P-C4' energy: -30.490
flat angles C4'-P-C4' energy: -31.390
flat angles P-C4'-P energy: -16.920
tors. eta vs tors. theta energy: -29.009
Dist. restrs. and SS energy: 18.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -292.396794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.396794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.447837 (E_RNA)
where:
Base-Base interactions energy: -171.827
where: short stacking energy: -66.578
Base-Backbone interact. energy: 1.285
local terms energy: -131.905970
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -30.203
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -16.329
Dist. restrs. and SS energy: 10.051 (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: 7
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -226.892266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.892266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.706091 (E_RNA)
where:
Base-Base interactions energy: -135.020
where: short stacking energy: -88.129
Base-Backbone interact. energy: -1.177
local terms energy: -107.509536
where:
bonds (distance) C4'-P energy: -27.822
bonds (distance) P-C4' energy: -31.019
flat angles C4'-P-C4' energy: -17.875
flat angles P-C4'-P energy: -20.981
tors. eta vs tors. theta energy: -9.812
Dist. restrs. and SS energy: 16.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -164.071234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.071234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.999111 (E_RNA)
where:
Base-Base interactions energy: -84.393
where: short stacking energy: -40.950
Base-Backbone interact. energy: -1.716
local terms energy: -90.890040
where:
bonds (distance) C4'-P energy: -20.674
bonds (distance) P-C4' energy: -33.713
flat angles C4'-P-C4' energy: -18.891
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: 4.399
Dist. restrs. and SS energy: 12.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -209.656435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.656435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.782301 (E_RNA)
where:
Base-Base interactions energy: -129.254
where: short stacking energy: -58.540
Base-Backbone interact. energy: 1.314
local terms energy: -98.842944
where:
bonds (distance) C4'-P energy: -25.399
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -27.285
flat angles P-C4'-P energy: -19.526
tors. eta vs tors. theta energy: 1.722
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: 10, replica: 6
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -152.677057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.677057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.467110 (E_RNA)
where:
Base-Base interactions energy: -85.922
where: short stacking energy: -45.546
Base-Backbone interact. energy: 1.541
local terms energy: -83.293709
where:
bonds (distance) C4'-P energy: -31.111
bonds (distance) P-C4' energy: -10.587
flat angles C4'-P-C4' energy: -25.051
flat angles P-C4'-P energy: -15.729
tors. eta vs tors. theta energy: -0.816
Dist. restrs. and SS energy: 13.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.207 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -547.146656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.146656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.638274 (E_RNA)
where:
Base-Base interactions energy: -381.599
where: short stacking energy: -154.681
Base-Backbone interact. energy: -0.679
local terms energy: -176.360881
where:
bonds (distance) C4'-P energy: -36.298
bonds (distance) P-C4' energy: -39.236
flat angles C4'-P-C4' energy: -33.987
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -45.515
Dist. restrs. and SS energy: 11.492 (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: 382
Temperature: 0.950000
Total energy: -489.910753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.910753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.648808 (E_RNA)
where:
Base-Base interactions energy: -340.551
where: short stacking energy: -134.873
Base-Backbone interact. energy: -1.242
local terms energy: -162.855148
where:
bonds (distance) C4'-P energy: -34.950
bonds (distance) P-C4' energy: -31.843
flat angles C4'-P-C4' energy: -37.456
flat angles P-C4'-P energy: -18.860
tors. eta vs tors. theta energy: -39.747
Dist. restrs. and SS energy: 14.738 (S_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: 382
Temperature: 1.000000
Total energy: -487.906765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.906765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.512332 (E_RNA)
where:
Base-Base interactions energy: -334.553
where: short stacking energy: -143.519
Base-Backbone interact. energy: 0.109
local terms energy: -166.068317
where:
bonds (distance) C4'-P energy: -34.513
bonds (distance) P-C4' energy: -32.780
flat angles C4'-P-C4' energy: -35.173
flat angles P-C4'-P energy: -26.935
tors. eta vs tors. theta energy: -36.668
Dist. restrs. and SS energy: 12.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 382
Temperature: 1.050000
Total energy: -449.052219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.052219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.000482 (E_RNA)
where:
Base-Base interactions energy: -303.738
where: short stacking energy: -123.104
Base-Backbone interact. energy: -0.644
local terms energy: -156.618715
where:
bonds (distance) C4'-P energy: -25.267
bonds (distance) P-C4' energy: -30.417
flat angles C4'-P-C4' energy: -38.860
flat angles P-C4'-P energy: -21.106
tors. eta vs tors. theta energy: -40.970
Dist. restrs. and SS energy: 11.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -424.776940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.776940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.677817 (E_RNA)
where:
Base-Base interactions energy: -299.733
where: short stacking energy: -131.234
Base-Backbone interact. energy: 1.576
local terms energy: -141.520771
where:
bonds (distance) C4'-P energy: -35.060
bonds (distance) P-C4' energy: -26.305
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -19.215
tors. eta vs tors. theta energy: -37.469
Dist. restrs. and SS energy: 14.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -316.160047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.160047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.680671 (E_RNA)
where:
Base-Base interactions energy: -211.498
where: short stacking energy: -93.950
Base-Backbone interact. energy: 0.069
local terms energy: -124.252056
where:
bonds (distance) C4'-P energy: -34.293
bonds (distance) P-C4' energy: -25.829
flat angles C4'-P-C4' energy: -31.235
flat angles P-C4'-P energy: -16.909
tors. eta vs tors. theta energy: -15.986
Dist. restrs. and SS energy: 19.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 382
Temperature: 1.200000
Total energy: -272.870519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.870519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.870839 (E_RNA)
where:
Base-Base interactions energy: -160.979
where: short stacking energy: -78.904
Base-Backbone interact. energy: -1.038
local terms energy: -120.854560
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -28.055
flat angles P-C4'-P energy: -20.889
tors. eta vs tors. theta energy: -17.295
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: 8, replica: 4
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -170.351165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.351165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.616396 (E_RNA)
where:
Base-Base interactions energy: -91.701
where: short stacking energy: -64.366
Base-Backbone interact. energy: 0.370
local terms energy: -89.285414
where:
bonds (distance) C4'-P energy: -23.364
bonds (distance) P-C4' energy: -23.982
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -5.238
tors. eta vs tors. theta energy: -5.265
Dist. restrs. and SS energy: 10.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 382
Temperature: 1.300000
Total energy: -201.885986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.885986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.187104 (E_RNA)
where:
Base-Base interactions energy: -126.099
where: short stacking energy: -55.779
Base-Backbone interact. energy: 0.869
local terms energy: -92.956973
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -21.452
flat angles C4'-P-C4' energy: -25.812
flat angles P-C4'-P energy: -14.756
tors. eta vs tors. theta energy: -1.547
Dist. restrs. and SS energy: 16.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -190.715471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.715471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.611580 (E_RNA)
where:
Base-Base interactions energy: -114.015
where: short stacking energy: -67.178
Base-Backbone interact. energy: -3.051
local terms energy: -91.545766
where:
bonds (distance) C4'-P energy: -24.150
bonds (distance) P-C4' energy: -29.648
flat angles C4'-P-C4' energy: -28.209
flat angles P-C4'-P energy: -2.712
tors. eta vs tors. theta energy: -6.827
Dist. restrs. and SS energy: 17.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -531.550009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.550009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.014062 (E_RNA)
where:
Base-Base interactions energy: -364.713
where: short stacking energy: -149.695
Base-Backbone interact. energy: -2.669
local terms energy: -179.631741
where:
bonds (distance) C4'-P energy: -31.759
bonds (distance) P-C4' energy: -35.055
flat angles C4'-P-C4' energy: -37.257
flat angles P-C4'-P energy: -27.796
tors. eta vs tors. theta energy: -47.764
Dist. restrs. and SS energy: 15.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -494.569619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.569619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.198114 (E_RNA)
where:
Base-Base interactions energy: -345.239
where: short stacking energy: -147.842
Base-Backbone interact. energy: -0.711
local terms energy: -157.248373
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -37.046
flat angles P-C4'-P energy: -22.453
tors. eta vs tors. theta energy: -40.012
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: 3, replica: 2
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -488.997205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.997205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.120059 (E_RNA)
where:
Base-Base interactions energy: -329.371
where: short stacking energy: -132.423
Base-Backbone interact. energy: -1.870
local terms energy: -174.878888
where:
bonds (distance) C4'-P energy: -31.396
bonds (distance) P-C4' energy: -33.681
flat angles C4'-P-C4' energy: -36.760
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -47.222
Dist. restrs. and SS energy: 17.123 (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: 10
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -434.106790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.106790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.464245 (E_RNA)
where:
Base-Base interactions energy: -284.318
where: short stacking energy: -122.271
Base-Backbone interact. energy: -0.216
local terms energy: -168.929379
where:
bonds (distance) C4'-P energy: -29.053
bonds (distance) P-C4' energy: -38.768
flat angles C4'-P-C4' energy: -37.534
flat angles P-C4'-P energy: -26.401
tors. eta vs tors. theta energy: -37.172
Dist. restrs. and SS energy: 19.357 (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: 9
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -419.111625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.111625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.509866 (E_RNA)
where:
Base-Base interactions energy: -270.722
where: short stacking energy: -116.140
Base-Backbone interact. energy: 0.302
local terms energy: -163.089452
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -36.554
flat angles C4'-P-C4' energy: -35.200
flat angles P-C4'-P energy: -21.660
tors. eta vs tors. theta energy: -37.796
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: 6, replica: 5
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -322.686593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.686593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.496377 (E_RNA)
where:
Base-Base interactions energy: -198.559
where: short stacking energy: -91.663
Base-Backbone interact. energy: -0.798
local terms energy: -139.139364
where:
bonds (distance) C4'-P energy: -30.095
bonds (distance) P-C4' energy: -36.076
flat angles C4'-P-C4' energy: -30.848
flat angles P-C4'-P energy: -18.788
tors. eta vs tors. theta energy: -23.333
Dist. restrs. and SS energy: 15.810 (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: 7
=====================================
Write number: 383
Temperature: 1.200000
Total energy: -235.017281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.017281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.431854 (E_RNA)
where:
Base-Base interactions energy: -140.951
where: short stacking energy: -64.613
Base-Backbone interact. energy: -1.808
local terms energy: -104.673096
where:
bonds (distance) C4'-P energy: -28.661
bonds (distance) P-C4' energy: -25.909
flat angles C4'-P-C4' energy: -34.993
flat angles P-C4'-P energy: -10.644
tors. eta vs tors. theta energy: -4.466
Dist. restrs. and SS energy: 12.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -225.601755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.601755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.880575 (E_RNA)
where:
Base-Base interactions energy: -129.498
where: short stacking energy: -59.944
Base-Backbone interact. energy: 1.764
local terms energy: -114.146718
where:
bonds (distance) C4'-P energy: -35.306
bonds (distance) P-C4' energy: -30.924
flat angles C4'-P-C4' energy: -22.112
flat angles P-C4'-P energy: -15.025
tors. eta vs tors. theta energy: -10.780
Dist. restrs. and SS energy: 16.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 383
Temperature: 1.300000
Total energy: -176.336545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.336545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.755768 (E_RNA)
where:
Base-Base interactions energy: -98.927
where: short stacking energy: -45.278
Base-Backbone interact. energy: 1.488
local terms energy: -95.317388
where:
bonds (distance) C4'-P energy: -22.471
bonds (distance) P-C4' energy: -32.290
flat angles C4'-P-C4' energy: -25.435
flat angles P-C4'-P energy: -11.420
tors. eta vs tors. theta energy: -3.701
Dist. restrs. and SS energy: 16.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 383
Temperature: 1.350000
Total energy: -146.135965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.135965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.756262 (E_RNA)
where:
Base-Base interactions energy: -79.959
where: short stacking energy: -42.472
Base-Backbone interact. energy: 0.191
local terms energy: -81.988771
where:
bonds (distance) C4'-P energy: -26.540
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -20.198
flat angles P-C4'-P energy: -8.694
tors. eta vs tors. theta energy: 4.445
Dist. restrs. and SS energy: 15.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -531.172081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.172081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.422664 (E_RNA)
where:
Base-Base interactions energy: -381.270
where: short stacking energy: -152.309
Base-Backbone interact. energy: -2.650
local terms energy: -161.503237
where:
bonds (distance) C4'-P energy: -31.969
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -36.315
flat angles P-C4'-P energy: -20.757
tors. eta vs tors. theta energy: -41.578
Dist. restrs. and SS energy: 14.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -491.852304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.852304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.560224 (E_RNA)
where:
Base-Base interactions energy: -347.026
where: short stacking energy: -131.556
Base-Backbone interact. energy: -1.406
local terms energy: -151.127844
where:
bonds (distance) C4'-P energy: -30.276
bonds (distance) P-C4' energy: -28.261
flat angles C4'-P-C4' energy: -39.057
flat angles P-C4'-P energy: -17.447
tors. eta vs tors. theta energy: -36.087
Dist. restrs. and SS energy: 7.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -480.881493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.881493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.615695 (E_RNA)
where:
Base-Base interactions energy: -321.021
where: short stacking energy: -141.100
Base-Backbone interact. energy: -2.277
local terms energy: -170.318374
where:
bonds (distance) C4'-P energy: -34.172
bonds (distance) P-C4' energy: -34.342
flat angles C4'-P-C4' energy: -36.968
flat angles P-C4'-P energy: -22.692
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 12.734 (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: 10
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -449.752168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.752168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.736854 (E_RNA)
where:
Base-Base interactions energy: -317.368
where: short stacking energy: -125.415
Base-Backbone interact. energy: -0.536
local terms energy: -148.605017
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -29.727
flat angles C4'-P-C4' energy: -31.789
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -37.041
Dist. restrs. and SS energy: 15.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.772 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -429.821547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.821547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.102364 (E_RNA)
where:
Base-Base interactions energy: -290.168
where: short stacking energy: -124.510
Base-Backbone interact. energy: -0.614
local terms energy: -150.320232
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -35.080
flat angles P-C4'-P energy: -13.398
tors. eta vs tors. theta energy: -39.724
Dist. restrs. and SS energy: 11.281 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 384
Temperature: 1.150000
Total energy: -326.688476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.688476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.551397 (E_RNA)
where:
Base-Base interactions energy: -210.301
where: short stacking energy: -77.853
Base-Backbone interact. energy: -0.116
local terms energy: -133.134744
where:
bonds (distance) C4'-P energy: -27.299
bonds (distance) P-C4' energy: -37.582
flat angles C4'-P-C4' energy: -28.187
flat angles P-C4'-P energy: -24.050
tors. eta vs tors. theta energy: -16.017
Dist. restrs. and SS energy: 16.863 (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: 8
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -316.589650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.589650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.382681 (E_RNA)
where:
Base-Base interactions energy: -189.394
where: short stacking energy: -96.259
Base-Backbone interact. energy: -0.601
local terms energy: -138.387295
where:
bonds (distance) C4'-P energy: -29.678
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -26.544
tors. eta vs tors. theta energy: -21.123
Dist. restrs. and SS energy: 11.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -225.269396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.269396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.644599 (E_RNA)
where:
Base-Base interactions energy: -128.398
where: short stacking energy: -60.257
Base-Backbone interact. energy: -0.954
local terms energy: -108.292016
where:
bonds (distance) C4'-P energy: -29.811
bonds (distance) P-C4' energy: -29.856
flat angles C4'-P-C4' energy: -24.716
flat angles P-C4'-P energy: -19.927
tors. eta vs tors. theta energy: -3.981
Dist. restrs. and SS energy: 12.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -150.273404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.273404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.850036 (E_RNA)
where:
Base-Base interactions energy: -66.563
where: short stacking energy: -42.179
Base-Backbone interact. energy: -0.400
local terms energy: -99.887043
where:
bonds (distance) C4'-P energy: -32.051
bonds (distance) P-C4' energy: -29.252
flat angles C4'-P-C4' energy: -23.619
flat angles P-C4'-P energy: -14.440
tors. eta vs tors. theta energy: -0.526
Dist. restrs. and SS energy: 16.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -147.015567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.015567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.594119 (E_RNA)
where:
Base-Base interactions energy: -66.770
where: short stacking energy: -43.094
Base-Backbone interact. energy: -0.986
local terms energy: -87.837743
where:
bonds (distance) C4'-P energy: -24.356
bonds (distance) P-C4' energy: -23.373
flat angles C4'-P-C4' energy: -21.693
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: 1.759
Dist. restrs. and SS energy: 8.579 (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: 3
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -527.706929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.706929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.960632 (E_RNA)
where:
Base-Base interactions energy: -372.839
where: short stacking energy: -158.455
Base-Backbone interact. energy: -1.314
local terms energy: -164.807975
where:
bonds (distance) C4'-P energy: -31.184
bonds (distance) P-C4' energy: -24.249
flat angles C4'-P-C4' energy: -32.492
flat angles P-C4'-P energy: -25.297
tors. eta vs tors. theta energy: -51.585
Dist. restrs. and SS energy: 11.254 (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: 2
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -494.736137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.736137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.692363 (E_RNA)
where:
Base-Base interactions energy: -351.510
where: short stacking energy: -144.044
Base-Backbone interact. energy: -0.286
local terms energy: -155.955814
where:
bonds (distance) C4'-P energy: -29.671
bonds (distance) P-C4' energy: -29.488
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -22.282
tors. eta vs tors. theta energy: -43.642
Dist. restrs. and SS energy: 12.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -502.032038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.032038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.019674 (E_RNA)
where:
Base-Base interactions energy: -347.944
where: short stacking energy: -145.169
Base-Backbone interact. energy: -0.911
local terms energy: -163.165493
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -35.241
flat angles C4'-P-C4' energy: -38.245
flat angles P-C4'-P energy: -21.060
tors. eta vs tors. theta energy: -36.830
Dist. restrs. and SS energy: 9.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -434.303805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.303805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.363899 (E_RNA)
where:
Base-Base interactions energy: -309.153
where: short stacking energy: -127.565
Base-Backbone interact. energy: -0.425
local terms energy: -143.785225
where:
bonds (distance) C4'-P energy: -26.472
bonds (distance) P-C4' energy: -26.650
flat angles C4'-P-C4' energy: -31.202
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -42.769
Dist. restrs. and SS energy: 19.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 385
Temperature: 1.100000
Total energy: -403.704366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.704366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.185952 (E_RNA)
where:
Base-Base interactions energy: -272.739
where: short stacking energy: -115.044
Base-Backbone interact. energy: -0.904
local terms energy: -146.543735
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -34.222
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -19.545
tors. eta vs tors. theta energy: -36.079
Dist. restrs. and SS energy: 16.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -337.162474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.162474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.428163 (E_RNA)
where:
Base-Base interactions energy: -211.642
where: short stacking energy: -92.403
Base-Backbone interact. energy: -0.599
local terms energy: -134.187509
where:
bonds (distance) C4'-P energy: -31.335
bonds (distance) P-C4' energy: -27.739
flat angles C4'-P-C4' energy: -32.475
flat angles P-C4'-P energy: -17.772
tors. eta vs tors. theta energy: -24.866
Dist. restrs. and SS energy: 9.266 (S_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: 385
Temperature: 1.200000
Total energy: -303.190160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.190160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.862827 (E_RNA)
where:
Base-Base interactions energy: -219.344
where: short stacking energy: -73.225
Base-Backbone interact. energy: -0.317
local terms energy: -109.201371
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -30.926
flat angles C4'-P-C4' energy: -23.845
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -8.142
Dist. restrs. and SS energy: 25.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -167.599955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.599955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.980890 (E_RNA)
where:
Base-Base interactions energy: -76.897
where: short stacking energy: -45.215
Base-Backbone interact. energy: 2.126
local terms energy: -102.209801
where:
bonds (distance) C4'-P energy: -34.310
bonds (distance) P-C4' energy: -24.771
flat angles C4'-P-C4' energy: -17.757
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -4.985
Dist. restrs. and SS energy: 9.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 385
Temperature: 1.300000
Total energy: -149.139763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.139763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.717159 (E_RNA)
where:
Base-Base interactions energy: -55.219
where: short stacking energy: -28.760
Base-Backbone interact. energy: -1.064
local terms energy: -104.434374
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -29.479
flat angles C4'-P-C4' energy: -26.131
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: 1.836
Dist. restrs. and SS energy: 11.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -148.335277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.335277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.274854 (E_RNA)
where:
Base-Base interactions energy: -58.855
where: short stacking energy: -38.894
Base-Backbone interact. energy: -1.687
local terms energy: -104.733344
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -33.571
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: -0.835
Dist. restrs. and SS energy: 16.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -535.878000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.878000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.817964 (E_RNA)
where:
Base-Base interactions energy: -375.461
where: short stacking energy: -146.365
Base-Backbone interact. energy: -1.880
local terms energy: -172.476285
where:
bonds (distance) C4'-P energy: -28.001
bonds (distance) P-C4' energy: -38.034
flat angles C4'-P-C4' energy: -39.487
flat angles P-C4'-P energy: -24.469
tors. eta vs tors. theta energy: -42.485
Dist. restrs. and SS energy: 13.940 (S_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: 386
Temperature: 0.950000
Total energy: -486.870159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.870159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.932950 (E_RNA)
where:
Base-Base interactions energy: -332.641
where: short stacking energy: -142.782
Base-Backbone interact. energy: -0.753
local terms energy: -165.538773
where:
bonds (distance) C4'-P energy: -35.565
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -33.086
flat angles P-C4'-P energy: -24.587
tors. eta vs tors. theta energy: -41.342
Dist. restrs. and SS energy: 12.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -475.552656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.552656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.134155 (E_RNA)
where:
Base-Base interactions energy: -314.461
where: short stacking energy: -131.807
Base-Backbone interact. energy: -0.386
local terms energy: -166.287342
where:
bonds (distance) C4'-P energy: -35.886
bonds (distance) P-C4' energy: -38.023
flat angles C4'-P-C4' energy: -36.031
flat angles P-C4'-P energy: -18.691
tors. eta vs tors. theta energy: -37.656
Dist. restrs. and SS energy: 5.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -429.501081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.501081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.196337 (E_RNA)
where:
Base-Base interactions energy: -303.648
where: short stacking energy: -130.311
Base-Backbone interact. energy: -0.347
local terms energy: -142.638721
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -36.355
flat angles C4'-P-C4' energy: -34.148
flat angles P-C4'-P energy: -12.228
tors. eta vs tors. theta energy: -34.540
Dist. restrs. and SS energy: 16.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -376.445485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.445485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.896415 (E_RNA)
where:
Base-Base interactions energy: -254.556
where: short stacking energy: -107.062
Base-Backbone interact. energy: -1.390
local terms energy: -136.950639
where:
bonds (distance) C4'-P energy: -27.385
bonds (distance) P-C4' energy: -23.576
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -18.717
tors. eta vs tors. theta energy: -33.542
Dist. restrs. and SS energy: 16.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -360.191086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.191086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.675996 (E_RNA)
where:
Base-Base interactions energy: -229.679
where: short stacking energy: -96.559
Base-Backbone interact. energy: -0.841
local terms energy: -137.155662
where:
bonds (distance) C4'-P energy: -32.547
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -21.010
tors. eta vs tors. theta energy: -24.644
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: 7, replica: 5
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -293.355074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.355074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.479896 (E_RNA)
where:
Base-Base interactions energy: -198.383
where: short stacking energy: -75.537
Base-Backbone interact. energy: -3.015
local terms energy: -111.081949
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -31.291
flat angles C4'-P-C4' energy: -21.030
flat angles P-C4'-P energy: -23.552
tors. eta vs tors. theta energy: -11.011
Dist. restrs. and SS energy: 19.125 (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: 6
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -211.179926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.179926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.113801 (E_RNA)
where:
Base-Base interactions energy: -108.389
where: short stacking energy: -58.854
Base-Backbone interact. energy: 1.339
local terms energy: -114.063307
where:
bonds (distance) C4'-P energy: -31.853
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -20.175
tors. eta vs tors. theta energy: 0.864
Dist. restrs. and SS energy: 9.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -164.940758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.940758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.630820 (E_RNA)
where:
Base-Base interactions energy: -91.946
where: short stacking energy: -46.764
Base-Backbone interact. energy: -0.861
local terms energy: -80.824033
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -24.343
flat angles C4'-P-C4' energy: -15.887
flat angles P-C4'-P energy: -13.027
tors. eta vs tors. theta energy: -0.238
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: 10, replica: 7
=====================================
Write number: 386
Temperature: 1.350000
Total energy: -198.926945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.926945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.237482 (E_RNA)
where:
Base-Base interactions energy: -105.903
where: short stacking energy: -58.698
Base-Backbone interact. energy: 0.313
local terms energy: -109.647178
where:
bonds (distance) C4'-P energy: -23.754
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -35.091
flat angles P-C4'-P energy: -8.310
tors. eta vs tors. theta energy: -9.840
Dist. restrs. and SS energy: 16.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -534.925826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.925826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.476091 (E_RNA)
where:
Base-Base interactions energy: -377.562
where: short stacking energy: -145.991
Base-Backbone interact. energy: -1.328
local terms energy: -169.586445
where:
bonds (distance) C4'-P energy: -26.527
bonds (distance) P-C4' energy: -34.192
flat angles C4'-P-C4' energy: -37.313
flat angles P-C4'-P energy: -23.008
tors. eta vs tors. theta energy: -48.547
Dist. restrs. and SS energy: 13.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -499.377948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.377948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.732099 (E_RNA)
where:
Base-Base interactions energy: -344.238
where: short stacking energy: -149.851
Base-Backbone interact. energy: 0.329
local terms energy: -162.822705
where:
bonds (distance) C4'-P energy: -35.971
bonds (distance) P-C4' energy: -29.364
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -19.793
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 7.354 (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: 2
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -484.040226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.040226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.728345 (E_RNA)
where:
Base-Base interactions energy: -332.848
where: short stacking energy: -139.770
Base-Backbone interact. energy: -0.663
local terms energy: -162.397812
where:
bonds (distance) C4'-P energy: -34.506
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -28.463
flat angles P-C4'-P energy: -23.643
tors. eta vs tors. theta energy: -43.217
Dist. restrs. and SS energy: 11.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -423.417730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.417730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.814730 (E_RNA)
where:
Base-Base interactions energy: -305.357
where: short stacking energy: -121.038
Base-Backbone interact. energy: 0.077
local terms energy: -143.534399
where:
bonds (distance) C4'-P energy: -28.201
bonds (distance) P-C4' energy: -30.718
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -24.195
tors. eta vs tors. theta energy: -28.245
Dist. restrs. and SS energy: 25.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -375.615093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.615093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.074490 (E_RNA)
where:
Base-Base interactions energy: -257.319
where: short stacking energy: -115.855
Base-Backbone interact. energy: 0.089
local terms energy: -136.844446
where:
bonds (distance) C4'-P energy: -23.054
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -25.238
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -34.193
Dist. restrs. and SS energy: 18.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -385.762275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.762275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.100657 (E_RNA)
where:
Base-Base interactions energy: -254.386
where: short stacking energy: -115.071
Base-Backbone interact. energy: 0.866
local terms energy: -148.580684
where:
bonds (distance) C4'-P energy: -33.734
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -27.581
tors. eta vs tors. theta energy: -31.877
Dist. restrs. and SS energy: 16.338 (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: 5
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -288.644054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.644054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.916156 (E_RNA)
where:
Base-Base interactions energy: -187.617
where: short stacking energy: -72.612
Base-Backbone interact. energy: -1.135
local terms energy: -117.163662
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -30.652
flat angles C4'-P-C4' energy: -22.736
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -11.353
Dist. restrs. and SS energy: 17.272 (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: 6
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -207.277007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.277007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.065854 (E_RNA)
where:
Base-Base interactions energy: -112.616
where: short stacking energy: -64.995
Base-Backbone interact. energy: -2.530
local terms energy: -107.920060
where:
bonds (distance) C4'-P energy: -32.231
bonds (distance) P-C4' energy: -30.465
flat angles C4'-P-C4' energy: -20.593
flat angles P-C4'-P energy: -13.558
tors. eta vs tors. theta energy: -11.074
Dist. restrs. and SS energy: 15.789 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -168.318824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.318824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.709255 (E_RNA)
where:
Base-Base interactions energy: -88.415
where: short stacking energy: -60.055
Base-Backbone interact. energy: -0.428
local terms energy: -92.866252
where:
bonds (distance) C4'-P energy: -19.398
bonds (distance) P-C4' energy: -32.249
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -8.156
tors. eta vs tors. theta energy: -3.284
Dist. restrs. and SS energy: 13.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -136.150562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.150562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.881318 (E_RNA)
where:
Base-Base interactions energy: -58.317
where: short stacking energy: -49.117
Base-Backbone interact. energy: 0.237
local terms energy: -96.801482
where:
bonds (distance) C4'-P energy: -23.304
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -29.734
flat angles P-C4'-P energy: -17.796
tors. eta vs tors. theta energy: 2.686
Dist. restrs. and SS energy: 18.731 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -550.561817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.561817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.403396 (E_RNA)
where:
Base-Base interactions energy: -386.081
where: short stacking energy: -145.756
Base-Backbone interact. energy: -2.719
local terms energy: -175.603325
where:
bonds (distance) C4'-P energy: -32.156
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -37.845
flat angles P-C4'-P energy: -30.165
tors. eta vs tors. theta energy: -43.451
Dist. restrs. and SS energy: 13.842 (S_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: 388
Temperature: 0.950000
Total energy: -499.397959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.397959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.898047 (E_RNA)
where:
Base-Base interactions energy: -335.291
where: short stacking energy: -154.489
Base-Backbone interact. energy: -1.505
local terms energy: -171.101746
where:
bonds (distance) C4'-P energy: -32.816
bonds (distance) P-C4' energy: -32.723
flat angles C4'-P-C4' energy: -38.844
flat angles P-C4'-P energy: -24.517
tors. eta vs tors. theta energy: -42.202
Dist. restrs. and SS energy: 8.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -472.241402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.241402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.031588 (E_RNA)
where:
Base-Base interactions energy: -334.457
where: short stacking energy: -138.885
Base-Backbone interact. energy: -0.577
local terms energy: -150.996892
where:
bonds (distance) C4'-P energy: -34.480
bonds (distance) P-C4' energy: -32.690
flat angles C4'-P-C4' energy: -25.136
flat angles P-C4'-P energy: -18.925
tors. eta vs tors. theta energy: -39.766
Dist. restrs. and SS energy: 13.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -425.351588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.351588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.661087 (E_RNA)
where:
Base-Base interactions energy: -298.313
where: short stacking energy: -111.944
Base-Backbone interact. energy: 0.338
local terms energy: -144.635963
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -35.452
flat angles C4'-P-C4' energy: -34.269
flat angles P-C4'-P energy: -17.713
tors. eta vs tors. theta energy: -34.137
Dist. restrs. and SS energy: 16.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.950 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -393.501954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.501954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.008532 (E_RNA)
where:
Base-Base interactions energy: -256.874
where: short stacking energy: -92.278
Base-Backbone interact. energy: -0.500
local terms energy: -150.634366
where:
bonds (distance) C4'-P energy: -28.307
bonds (distance) P-C4' energy: -28.657
flat angles C4'-P-C4' energy: -31.411
flat angles P-C4'-P energy: -29.309
tors. eta vs tors. theta energy: -32.951
Dist. restrs. and SS energy: 14.507 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -321.343357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.343357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.000201 (E_RNA)
where:
Base-Base interactions energy: -202.049
where: short stacking energy: -83.003
Base-Backbone interact. energy: -1.123
local terms energy: -131.828131
where:
bonds (distance) C4'-P energy: -34.211
bonds (distance) P-C4' energy: -37.638
flat angles C4'-P-C4' energy: -21.047
flat angles P-C4'-P energy: -19.503
tors. eta vs tors. theta energy: -19.430
Dist. restrs. and SS energy: 13.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -280.316253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.316253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.125529 (E_RNA)
where:
Base-Base interactions energy: -168.300
where: short stacking energy: -67.080
Base-Backbone interact. energy: -0.031
local terms energy: -123.794367
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -15.207
tors. eta vs tors. theta energy: -16.012
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: 6
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -239.336270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.336270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.841467 (E_RNA)
where:
Base-Base interactions energy: -139.244
where: short stacking energy: -66.339
Base-Backbone interact. energy: 0.527
local terms energy: -114.278223
where:
bonds (distance) C4'-P energy: -32.459
bonds (distance) P-C4' energy: -35.944
flat angles C4'-P-C4' energy: -29.678
flat angles P-C4'-P energy: -10.063
tors. eta vs tors. theta energy: -6.134
Dist. restrs. and SS energy: 12.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.154 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 388
Temperature: 1.300000
Total energy: -164.963226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.963226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.874707 (E_RNA)
where:
Base-Base interactions energy: -75.343
where: short stacking energy: -47.373
Base-Backbone interact. energy: -0.803
local terms energy: -100.729282
where:
bonds (distance) C4'-P energy: -22.354
bonds (distance) P-C4' energy: -33.871
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -1.831
Dist. restrs. and SS energy: 11.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -170.895097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.895097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.930902 (E_RNA)
where:
Base-Base interactions energy: -81.681
where: short stacking energy: -40.683
Base-Backbone interact. energy: -0.179
local terms energy: -102.070870
where:
bonds (distance) C4'-P energy: -27.560
bonds (distance) P-C4' energy: -25.151
flat angles C4'-P-C4' energy: -17.531
flat angles P-C4'-P energy: -21.408
tors. eta vs tors. theta energy: -10.420
Dist. restrs. and SS energy: 13.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -548.715922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.715922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.977333 (E_RNA)
where:
Base-Base interactions energy: -388.531
where: short stacking energy: -154.322
Base-Backbone interact. energy: -1.862
local terms energy: -171.583771
where:
bonds (distance) C4'-P energy: -33.423
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -36.464
flat angles P-C4'-P energy: -27.626
tors. eta vs tors. theta energy: -45.517
Dist. restrs. and SS energy: 13.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -509.849175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.849175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.008236 (E_RNA)
where:
Base-Base interactions energy: -361.303
where: short stacking energy: -133.106
Base-Backbone interact. energy: 0.748
local terms energy: -157.452627
where:
bonds (distance) C4'-P energy: -29.532
bonds (distance) P-C4' energy: -36.894
flat angles C4'-P-C4' energy: -37.548
flat angles P-C4'-P energy: -16.953
tors. eta vs tors. theta energy: -36.526
Dist. restrs. and SS energy: 8.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -484.161404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.161404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.592220 (E_RNA)
where:
Base-Base interactions energy: -323.517
where: short stacking energy: -136.858
Base-Backbone interact. energy: -0.491
local terms energy: -172.584777
where:
bonds (distance) C4'-P energy: -28.919
bonds (distance) P-C4' energy: -35.932
flat angles C4'-P-C4' energy: -37.504
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -45.597
Dist. restrs. and SS energy: 12.431 (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: 9
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -427.694535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.694535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.031677 (E_RNA)
where:
Base-Base interactions energy: -289.297
where: short stacking energy: -133.028
Base-Backbone interact. energy: -0.539
local terms energy: -153.194894
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -36.578
flat angles C4'-P-C4' energy: -31.174
flat angles P-C4'-P energy: -19.122
tors. eta vs tors. theta energy: -37.891
Dist. restrs. and SS energy: 15.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -445.147016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.147016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.423723 (E_RNA)
where:
Base-Base interactions energy: -315.498
where: short stacking energy: -125.785
Base-Backbone interact. energy: -1.432
local terms energy: -145.494082
where:
bonds (distance) C4'-P energy: -28.627
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -20.996
tors. eta vs tors. theta energy: -36.870
Dist. restrs. and SS energy: 17.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -350.701364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.701364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.759293 (E_RNA)
where:
Base-Base interactions energy: -237.797
where: short stacking energy: -89.986
Base-Backbone interact. energy: 0.486
local terms energy: -126.448429
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -34.465
flat angles C4'-P-C4' energy: -28.293
flat angles P-C4'-P energy: -19.601
tors. eta vs tors. theta energy: -15.047
Dist. restrs. and SS energy: 13.058 (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: 5
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -266.697777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.697777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.098228 (E_RNA)
where:
Base-Base interactions energy: -173.100
where: short stacking energy: -76.265
Base-Backbone interact. energy: -1.673
local terms energy: -106.325161
where:
bonds (distance) C4'-P energy: -32.578
bonds (distance) P-C4' energy: -29.514
flat angles C4'-P-C4' energy: -23.996
flat angles P-C4'-P energy: -14.324
tors. eta vs tors. theta energy: -5.913
Dist. restrs. and SS energy: 14.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 389
Temperature: 1.250000
Total energy: -209.040603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.040603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.337130 (E_RNA)
where:
Base-Base interactions energy: -117.574
where: short stacking energy: -57.701
Base-Backbone interact. energy: -0.718
local terms energy: -103.045495
where:
bonds (distance) C4'-P energy: -27.983
bonds (distance) P-C4' energy: -32.932
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -11.747
tors. eta vs tors. theta energy: -4.879
Dist. restrs. and SS energy: 12.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -140.760080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.760080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.595462 (E_RNA)
where:
Base-Base interactions energy: -65.518
where: short stacking energy: -34.601
Base-Backbone interact. energy: -0.925
local terms energy: -90.152504
where:
bonds (distance) C4'-P energy: -21.268
bonds (distance) P-C4' energy: -33.661
flat angles C4'-P-C4' energy: -24.393
flat angles P-C4'-P energy: -14.952
tors. eta vs tors. theta energy: 4.122
Dist. restrs. and SS energy: 15.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -130.310285 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.310285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.003509 (E_RNA)
where:
Base-Base interactions energy: -73.590
where: short stacking energy: -43.696
Base-Backbone interact. energy: 0.494
local terms energy: -81.907865
where:
bonds (distance) C4'-P energy: -22.544
bonds (distance) P-C4' energy: -20.525
flat angles C4'-P-C4' energy: -26.736
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: 1.330
Dist. restrs. and SS energy: 24.693 (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: 3
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -548.931065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.931065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.904358 (E_RNA)
where:
Base-Base interactions energy: -391.240
where: short stacking energy: -153.667
Base-Backbone interact. energy: -1.712
local terms energy: -169.952194
where:
bonds (distance) C4'-P energy: -30.708
bonds (distance) P-C4' energy: -32.180
flat angles C4'-P-C4' energy: -36.057
flat angles P-C4'-P energy: -26.392
tors. eta vs tors. theta energy: -44.614
Dist. restrs. and SS energy: 13.973 (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: 1
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -497.365563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.365563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.484760 (E_RNA)
where:
Base-Base interactions energy: -350.094
where: short stacking energy: -145.439
Base-Backbone interact. energy: 2.968
local terms energy: -159.358765
where:
bonds (distance) C4'-P energy: -36.323
bonds (distance) P-C4' energy: -26.671
flat angles C4'-P-C4' energy: -36.502
flat angles P-C4'-P energy: -22.833
tors. eta vs tors. theta energy: -37.030
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: 3, replica: 2
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -493.652951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.652951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.237479 (E_RNA)
where:
Base-Base interactions energy: -344.845
where: short stacking energy: -139.690
Base-Backbone interact. energy: -0.728
local terms energy: -160.664775
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -34.085
flat angles P-C4'-P energy: -18.148
tors. eta vs tors. theta energy: -45.286
Dist. restrs. and SS energy: 12.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -426.533791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.533791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.465801 (E_RNA)
where:
Base-Base interactions energy: -270.602
where: short stacking energy: -120.556
Base-Backbone interact. energy: -0.587
local terms energy: -168.277505
where:
bonds (distance) C4'-P energy: -34.458
bonds (distance) P-C4' energy: -33.859
flat angles C4'-P-C4' energy: -37.919
flat angles P-C4'-P energy: -15.660
tors. eta vs tors. theta energy: -46.382
Dist. restrs. and SS energy: 12.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -425.930806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.930806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.138907 (E_RNA)
where:
Base-Base interactions energy: -286.345
where: short stacking energy: -112.667
Base-Backbone interact. energy: 0.719
local terms energy: -157.513084
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -40.595
flat angles C4'-P-C4' energy: -38.045
flat angles P-C4'-P energy: -24.222
tors. eta vs tors. theta energy: -30.108
Dist. restrs. and SS energy: 17.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -326.110187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.110187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.216247 (E_RNA)
where:
Base-Base interactions energy: -213.720
where: short stacking energy: -95.703
Base-Backbone interact. energy: 1.481
local terms energy: -126.977300
where:
bonds (distance) C4'-P energy: -34.785
bonds (distance) P-C4' energy: -29.442
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -13.054
tors. eta vs tors. theta energy: -20.866
Dist. restrs. and SS energy: 13.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -273.988093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.988093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.506808 (E_RNA)
where:
Base-Base interactions energy: -188.524
where: short stacking energy: -80.276
Base-Backbone interact. energy: 0.565
local terms energy: -106.547570
where:
bonds (distance) C4'-P energy: -17.650
bonds (distance) P-C4' energy: -32.508
flat angles C4'-P-C4' energy: -22.025
flat angles P-C4'-P energy: -22.856
tors. eta vs tors. theta energy: -11.509
Dist. restrs. and SS energy: 20.519 (S_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: 390
Temperature: 1.250000
Total energy: -199.913046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.913046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.979911 (E_RNA)
where:
Base-Base interactions energy: -103.949
where: short stacking energy: -63.652
Base-Backbone interact. energy: -1.169
local terms energy: -114.862207
where:
bonds (distance) C4'-P energy: -27.348
bonds (distance) P-C4' energy: -32.617
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -10.131
Dist. restrs. and SS energy: 20.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -142.512126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.512126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.104095 (E_RNA)
where:
Base-Base interactions energy: -44.618
where: short stacking energy: -32.307
Base-Backbone interact. energy: 0.171
local terms energy: -117.657194
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -35.685
flat angles C4'-P-C4' energy: -36.615
flat angles P-C4'-P energy: -19.598
tors. eta vs tors. theta energy: 2.499
Dist. restrs. and SS energy: 19.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -132.105506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.105506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.186992 (E_RNA)
where:
Base-Base interactions energy: -48.423
where: short stacking energy: -38.453
Base-Backbone interact. energy: -1.000
local terms energy: -93.764053
where:
bonds (distance) C4'-P energy: -29.052
bonds (distance) P-C4' energy: -31.438
flat angles C4'-P-C4' energy: -24.761
flat angles P-C4'-P energy: -11.966
tors. eta vs tors. theta energy: 3.454
Dist. restrs. and SS energy: 11.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -539.077479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.077479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.749819 (E_RNA)
where:
Base-Base interactions energy: -375.458
where: short stacking energy: -150.734
Base-Backbone interact. energy: -2.454
local terms energy: -173.083460
where:
bonds (distance) C4'-P energy: -34.476
bonds (distance) P-C4' energy: -34.094
flat angles C4'-P-C4' energy: -27.639
flat angles P-C4'-P energy: -31.765
tors. eta vs tors. theta energy: -45.109
Dist. restrs. and SS energy: 11.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -504.026087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.026087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.364111 (E_RNA)
where:
Base-Base interactions energy: -347.723
where: short stacking energy: -152.273
Base-Backbone interact. energy: -1.575
local terms energy: -162.197351
where:
bonds (distance) C4'-P energy: -28.058
bonds (distance) P-C4' energy: -38.586
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -21.843
tors. eta vs tors. theta energy: -38.339
Dist. restrs. and SS energy: 7.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -482.431000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.431000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.536952 (E_RNA)
where:
Base-Base interactions energy: -323.866
where: short stacking energy: -134.052
Base-Backbone interact. energy: -1.072
local terms energy: -169.841372
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -35.486
flat angles C4'-P-C4' energy: -36.251
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -44.391
Dist. restrs. and SS energy: 12.106 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -424.719159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.719159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.920199 (E_RNA)
where:
Base-Base interactions energy: -275.372
where: short stacking energy: -125.132
Base-Backbone interact. energy: -0.404
local terms energy: -163.143583
where:
bonds (distance) C4'-P energy: -33.522
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -21.901
tors. eta vs tors. theta energy: -44.903
Dist. restrs. and SS energy: 14.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -401.828743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.828743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.338461 (E_RNA)
where:
Base-Base interactions energy: -271.344
where: short stacking energy: -100.239
Base-Backbone interact. energy: -0.423
local terms energy: -148.226043
where:
bonds (distance) C4'-P energy: -35.152
bonds (distance) P-C4' energy: -31.855
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -20.629
tors. eta vs tors. theta energy: -29.372
Dist. restrs. and SS energy: 17.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -349.375870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.375870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.478962 (E_RNA)
where:
Base-Base interactions energy: -230.354
where: short stacking energy: -103.724
Base-Backbone interact. energy: -0.622
local terms energy: -128.502401
where:
bonds (distance) C4'-P energy: -26.427
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -36.100
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -15.838
Dist. restrs. and SS energy: 10.103 (S_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: 391
Temperature: 1.200000
Total energy: -268.386789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.386789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.559327 (E_RNA)
where:
Base-Base interactions energy: -165.963
where: short stacking energy: -65.813
Base-Backbone interact. energy: 2.669
local terms energy: -125.266104
where:
bonds (distance) C4'-P energy: -30.196
bonds (distance) P-C4' energy: -40.384
flat angles C4'-P-C4' energy: -28.093
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: -5.502
Dist. restrs. and SS energy: 20.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -216.702740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.702740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.558681 (E_RNA)
where:
Base-Base interactions energy: -115.560
where: short stacking energy: -52.510
Base-Backbone interact. energy: 0.703
local terms energy: -114.701799
where:
bonds (distance) C4'-P energy: -28.318
bonds (distance) P-C4' energy: -34.853
flat angles C4'-P-C4' energy: -26.681
flat angles P-C4'-P energy: -20.049
tors. eta vs tors. theta energy: -4.801
Dist. restrs. and SS energy: 12.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 391
Temperature: 1.300000
Total energy: -146.854740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.854740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.579433 (E_RNA)
where:
Base-Base interactions energy: -58.376
where: short stacking energy: -48.882
Base-Backbone interact. energy: -0.825
local terms energy: -104.378948
where:
bonds (distance) C4'-P energy: -29.138
bonds (distance) P-C4' energy: -29.802
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -13.171
tors. eta vs tors. theta energy: -4.074
Dist. restrs. and SS energy: 16.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -140.244111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.244111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.084642 (E_RNA)
where:
Base-Base interactions energy: -51.466
where: short stacking energy: -45.245
Base-Backbone interact. energy: -0.342
local terms energy: -103.277133
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -24.543
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -17.934
tors. eta vs tors. theta energy: -1.133
Dist. restrs. and SS energy: 14.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -547.420453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.420453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.160278 (E_RNA)
where:
Base-Base interactions energy: -395.463
where: short stacking energy: -141.766
Base-Backbone interact. energy: -1.635
local terms energy: -161.304084
where:
bonds (distance) C4'-P energy: -32.182
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -31.453
flat angles P-C4'-P energy: -21.456
tors. eta vs tors. theta energy: -43.878
Dist. restrs. and SS energy: 10.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -498.877916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.877916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.691879 (E_RNA)
where:
Base-Base interactions energy: -351.790
where: short stacking energy: -152.842
Base-Backbone interact. energy: -1.127
local terms energy: -156.774780
where:
bonds (distance) C4'-P energy: -31.124
bonds (distance) P-C4' energy: -31.361
flat angles C4'-P-C4' energy: -30.349
flat angles P-C4'-P energy: -25.712
tors. eta vs tors. theta energy: -38.229
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: 3, replica: 2
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -478.328433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.328433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.255448 (E_RNA)
where:
Base-Base interactions energy: -320.266
where: short stacking energy: -129.703
Base-Backbone interact. energy: -1.265
local terms energy: -169.723952
where:
bonds (distance) C4'-P energy: -34.706
bonds (distance) P-C4' energy: -33.833
flat angles C4'-P-C4' energy: -36.367
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -44.992
Dist. restrs. and SS energy: 12.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -437.338775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.338775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.092921 (E_RNA)
where:
Base-Base interactions energy: -289.958
where: short stacking energy: -121.116
Base-Backbone interact. energy: -0.170
local terms energy: -160.963979
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -40.278
flat angles C4'-P-C4' energy: -34.032
flat angles P-C4'-P energy: -20.748
tors. eta vs tors. theta energy: -36.775
Dist. restrs. and SS energy: 13.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -418.307469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.307469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.969223 (E_RNA)
where:
Base-Base interactions energy: -290.904
where: short stacking energy: -106.832
Base-Backbone interact. energy: -0.032
local terms energy: -144.032979
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -30.558
flat angles P-C4'-P energy: -25.342
tors. eta vs tors. theta energy: -33.318
Dist. restrs. and SS energy: 16.662 (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: 392
Temperature: 1.150000
Total energy: -357.476907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.476907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.380288 (E_RNA)
where:
Base-Base interactions energy: -232.058
where: short stacking energy: -96.265
Base-Backbone interact. energy: 2.452
local terms energy: -137.773743
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -30.475
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -19.618
tors. eta vs tors. theta energy: -22.973
Dist. restrs. and SS energy: 9.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 392
Temperature: 1.200000
Total energy: -277.046587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.046587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.313076 (E_RNA)
where:
Base-Base interactions energy: -168.184
where: short stacking energy: -73.634
Base-Backbone interact. energy: -0.315
local terms energy: -120.814421
where:
bonds (distance) C4'-P energy: -36.185
bonds (distance) P-C4' energy: -26.826
flat angles C4'-P-C4' energy: -28.692
flat angles P-C4'-P energy: -17.795
tors. eta vs tors. theta energy: -11.317
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: 8, replica: 6
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -252.568346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.568346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.565785 (E_RNA)
where:
Base-Base interactions energy: -143.311
where: short stacking energy: -79.855
Base-Backbone interact. energy: -0.661
local terms energy: -122.593363
where:
bonds (distance) C4'-P energy: -23.433
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -23.504
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -18.361
Dist. restrs. and SS energy: 13.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -157.958270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.958270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.723306 (E_RNA)
where:
Base-Base interactions energy: -81.804
where: short stacking energy: -52.722
Base-Backbone interact. energy: 0.877
local terms energy: -89.795960
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -22.612
flat angles P-C4'-P energy: -6.925
tors. eta vs tors. theta energy: -9.141
Dist. restrs. and SS energy: 12.765 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -142.259593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.259593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.271332 (E_RNA)
where:
Base-Base interactions energy: -65.152
where: short stacking energy: -42.518
Base-Backbone interact. energy: -2.039
local terms energy: -86.081282
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -17.900
flat angles C4'-P-C4' energy: -21.591
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -3.093
Dist. restrs. and SS energy: 11.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -532.100641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.100641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.028060 (E_RNA)
where:
Base-Base interactions energy: -377.684
where: short stacking energy: -138.682
Base-Backbone interact. energy: -2.326
local terms energy: -164.017941
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -34.081
flat angles C4'-P-C4' energy: -33.754
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 11.927 (S_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: 393
Temperature: 0.950000
Total energy: -505.449796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.449796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.000174 (E_RNA)
where:
Base-Base interactions energy: -354.991
where: short stacking energy: -140.954
Base-Backbone interact. energy: -1.443
local terms energy: -157.565893
where:
bonds (distance) C4'-P energy: -34.746
bonds (distance) P-C4' energy: -35.199
flat angles C4'-P-C4' energy: -30.693
flat angles P-C4'-P energy: -20.509
tors. eta vs tors. theta energy: -36.418
Dist. restrs. and SS energy: 8.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -487.453751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.453751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.998522 (E_RNA)
where:
Base-Base interactions energy: -332.169
where: short stacking energy: -139.041
Base-Backbone interact. energy: -0.293
local terms energy: -168.536942
where:
bonds (distance) C4'-P energy: -37.646
bonds (distance) P-C4' energy: -33.547
flat angles C4'-P-C4' energy: -34.326
flat angles P-C4'-P energy: -18.643
tors. eta vs tors. theta energy: -44.375
Dist. restrs. and SS energy: 13.545 (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: 10
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -420.701155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.701155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.735850 (E_RNA)
where:
Base-Base interactions energy: -299.951
where: short stacking energy: -116.285
Base-Backbone interact. energy: 0.714
local terms energy: -139.499144
where:
bonds (distance) C4'-P energy: -29.300
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -27.496
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -29.844
Dist. restrs. and SS energy: 18.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -417.807893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.807893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.909927 (E_RNA)
where:
Base-Base interactions energy: -292.633
where: short stacking energy: -124.295
Base-Backbone interact. energy: -0.232
local terms energy: -142.043998
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -27.765
flat angles C4'-P-C4' energy: -26.871
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -37.765
Dist. restrs. and SS energy: 17.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -387.170024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.170024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.787962 (E_RNA)
where:
Base-Base interactions energy: -225.800
where: short stacking energy: -115.263
Base-Backbone interact. energy: -1.281
local terms energy: -168.706751
where:
bonds (distance) C4'-P energy: -34.132
bonds (distance) P-C4' energy: -40.214
flat angles C4'-P-C4' energy: -30.466
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -40.297
Dist. restrs. and SS energy: 8.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -286.407443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.407443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.142034 (E_RNA)
where:
Base-Base interactions energy: -178.950
where: short stacking energy: -68.055
Base-Backbone interact. energy: -0.560
local terms energy: -128.632305
where:
bonds (distance) C4'-P energy: -34.359
bonds (distance) P-C4' energy: -32.490
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -17.649
tors. eta vs tors. theta energy: -11.973
Dist. restrs. and SS energy: 21.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -234.500307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.500307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.014764 (E_RNA)
where:
Base-Base interactions energy: -135.240
where: short stacking energy: -57.003
Base-Backbone interact. energy: -0.165
local terms energy: -105.609738
where:
bonds (distance) C4'-P energy: -20.630
bonds (distance) P-C4' energy: -32.579
flat angles C4'-P-C4' energy: -30.500
flat angles P-C4'-P energy: -11.361
tors. eta vs tors. theta energy: -10.540
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: 9, replica: 7
=====================================
Write number: 393
Temperature: 1.300000
Total energy: -161.785355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.785355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.148284 (E_RNA)
where:
Base-Base interactions energy: -79.268
where: short stacking energy: -40.345
Base-Backbone interact. energy: -1.771
local terms energy: -91.109596
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -24.923
flat angles C4'-P-C4' energy: -16.544
flat angles P-C4'-P energy: -18.123
tors. eta vs tors. theta energy: -2.222
Dist. restrs. and SS energy: 10.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 393
Temperature: 1.350000
Total energy: -154.762406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.762406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.046296 (E_RNA)
where:
Base-Base interactions energy: -86.073
where: short stacking energy: -53.803
Base-Backbone interact. energy: -0.997
local terms energy: -84.167035
where:
bonds (distance) C4'-P energy: -12.335
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -27.860
flat angles P-C4'-P energy: -11.125
tors. eta vs tors. theta energy: -1.831
Dist. restrs. and SS energy: 16.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -514.335627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.335627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.415225 (E_RNA)
where:
Base-Base interactions energy: -361.469
where: short stacking energy: -137.492
Base-Backbone interact. energy: -1.447
local terms energy: -161.499429
where:
bonds (distance) C4'-P energy: -32.729
bonds (distance) P-C4' energy: -37.237
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -17.809
tors. eta vs tors. theta energy: -38.986
Dist. restrs. and SS energy: 10.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -499.875010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.875010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.764693 (E_RNA)
where:
Base-Base interactions energy: -353.444
where: short stacking energy: -136.697
Base-Backbone interact. energy: 0.788
local terms energy: -161.108390
where:
bonds (distance) C4'-P energy: -32.373
bonds (distance) P-C4' energy: -30.692
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -23.760
tors. eta vs tors. theta energy: -40.672
Dist. restrs. and SS energy: 13.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 394
Temperature: 1.000000
Total energy: -469.036437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.036437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.685466 (E_RNA)
where:
Base-Base interactions energy: -328.599
where: short stacking energy: -132.237
Base-Backbone interact. energy: -1.219
local terms energy: -155.866747
where:
bonds (distance) C4'-P energy: -29.282
bonds (distance) P-C4' energy: -31.861
flat angles C4'-P-C4' energy: -35.910
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -35.667
Dist. restrs. and SS energy: 16.649 (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: 10
=====================================
Write number: 394
Temperature: 1.050000
Total energy: -441.854540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.854540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.574228 (E_RNA)
where:
Base-Base interactions energy: -304.764
where: short stacking energy: -121.036
Base-Backbone interact. energy: 0.103
local terms energy: -154.912817
where:
bonds (distance) C4'-P energy: -32.149
bonds (distance) P-C4' energy: -35.448
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -20.877
tors. eta vs tors. theta energy: -33.510
Dist. restrs. and SS energy: 17.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -383.917258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.917258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.296353 (E_RNA)
where:
Base-Base interactions energy: -238.683
where: short stacking energy: -115.313
Base-Backbone interact. energy: -1.585
local terms energy: -151.028253
where:
bonds (distance) C4'-P energy: -29.567
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -38.824
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -34.391
Dist. restrs. and SS energy: 7.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -385.872977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.872977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.153008 (E_RNA)
where:
Base-Base interactions energy: -264.331
where: short stacking energy: -111.729
Base-Backbone interact. energy: -0.521
local terms energy: -138.301036
where:
bonds (distance) C4'-P energy: -26.676
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -16.041
tors. eta vs tors. theta energy: -30.724
Dist. restrs. and SS energy: 17.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -285.431476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.431476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.917904 (E_RNA)
where:
Base-Base interactions energy: -181.806
where: short stacking energy: -73.797
Base-Backbone interact. energy: -2.187
local terms energy: -114.925148
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -32.259
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -17.787
tors. eta vs tors. theta energy: -9.362
Dist. restrs. and SS energy: 13.486 (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: 6
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -171.207920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.207920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.111291 (E_RNA)
where:
Base-Base interactions energy: -85.785
where: short stacking energy: -45.294
Base-Backbone interact. energy: -1.226
local terms energy: -99.099930
where:
bonds (distance) C4'-P energy: -24.352
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -21.441
tors. eta vs tors. theta energy: 1.734
Dist. restrs. and SS energy: 14.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -153.403813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.403813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.415309 (E_RNA)
where:
Base-Base interactions energy: -79.896
where: short stacking energy: -49.198
Base-Backbone interact. energy: -0.446
local terms energy: -82.073366
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -23.228
flat angles C4'-P-C4' energy: -22.458
flat angles P-C4'-P energy: -16.262
tors. eta vs tors. theta energy: 3.318
Dist. restrs. and SS energy: 9.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 394
Temperature: 1.350000
Total energy: -168.427485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.427485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.995662 (E_RNA)
where:
Base-Base interactions energy: -73.955
where: short stacking energy: -53.190
Base-Backbone interact. energy: -0.574
local terms energy: -106.763568
where:
bonds (distance) C4'-P energy: -27.921
bonds (distance) P-C4' energy: -29.251
flat angles C4'-P-C4' energy: -30.630
flat angles P-C4'-P energy: -18.757
tors. eta vs tors. theta energy: -0.203
Dist. restrs. and SS energy: 12.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -508.080365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.080365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.376200 (E_RNA)
where:
Base-Base interactions energy: -352.214
where: short stacking energy: -133.875
Base-Backbone interact. energy: -1.448
local terms energy: -162.714389
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -34.992
flat angles P-C4'-P energy: -19.176
tors. eta vs tors. theta energy: -42.760
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: 2, replica: 3
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -510.332252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.332252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.242108 (E_RNA)
where:
Base-Base interactions energy: -374.138
where: short stacking energy: -142.403
Base-Backbone interact. energy: -1.839
local terms energy: -147.265222
where:
bonds (distance) C4'-P energy: -30.873
bonds (distance) P-C4' energy: -27.414
flat angles C4'-P-C4' energy: -32.307
flat angles P-C4'-P energy: -13.186
tors. eta vs tors. theta energy: -43.485
Dist. restrs. and SS energy: 12.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 395
Temperature: 1.000000
Total energy: -489.481342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.481342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.208629 (E_RNA)
where:
Base-Base interactions energy: -339.775
where: short stacking energy: -134.700
Base-Backbone interact. energy: -1.168
local terms energy: -165.276763
where:
bonds (distance) C4'-P energy: -32.560
bonds (distance) P-C4' energy: -32.524
flat angles C4'-P-C4' energy: -29.269
flat angles P-C4'-P energy: -21.975
tors. eta vs tors. theta energy: -48.949
Dist. restrs. and SS energy: 16.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -436.933714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.933714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.111226 (E_RNA)
where:
Base-Base interactions energy: -303.452
where: short stacking energy: -124.449
Base-Backbone interact. energy: -0.426
local terms energy: -157.490762
where:
bonds (distance) C4'-P energy: -34.960
bonds (distance) P-C4' energy: -28.012
flat angles C4'-P-C4' energy: -37.743
flat angles P-C4'-P energy: -21.345
tors. eta vs tors. theta energy: -35.431
Dist. restrs. and SS energy: 24.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.257 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -364.228624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.228624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.540611 (E_RNA)
where:
Base-Base interactions energy: -230.630
where: short stacking energy: -114.204
Base-Backbone interact. energy: -0.017
local terms energy: -141.893609
where:
bonds (distance) C4'-P energy: -22.264
bonds (distance) P-C4' energy: -38.279
flat angles C4'-P-C4' energy: -32.743
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -30.309
Dist. restrs. and SS energy: 8.312 (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: 9
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -403.596908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.596908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.674819 (E_RNA)
where:
Base-Base interactions energy: -277.815
where: short stacking energy: -121.899
Base-Backbone interact. energy: 1.545
local terms energy: -143.405123
where:
bonds (distance) C4'-P energy: -29.247
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -31.706
flat angles P-C4'-P energy: -15.778
tors. eta vs tors. theta energy: -35.783
Dist. restrs. and SS energy: 16.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 395
Temperature: 1.200000
Total energy: -274.452782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.452782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.948374 (E_RNA)
where:
Base-Base interactions energy: -183.457
where: short stacking energy: -73.801
Base-Backbone interact. energy: -0.583
local terms energy: -103.907972
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -15.714
flat angles P-C4'-P energy: -16.457
tors. eta vs tors. theta energy: -11.615
Dist. restrs. and SS energy: 13.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -168.879272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.879272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.305245 (E_RNA)
where:
Base-Base interactions energy: -95.247
where: short stacking energy: -55.767
Base-Backbone interact. energy: -0.049
local terms energy: -84.009349
where:
bonds (distance) C4'-P energy: -15.919
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -24.044
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -4.409
Dist. restrs. and SS energy: 10.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -209.102107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.102107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.750212 (E_RNA)
where:
Base-Base interactions energy: -118.490
where: short stacking energy: -57.857
Base-Backbone interact. energy: 1.050
local terms energy: -100.310357
where:
bonds (distance) C4'-P energy: -27.009
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -19.010
flat angles P-C4'-P energy: -9.732
tors. eta vs tors. theta energy: -11.400
Dist. restrs. and SS energy: 8.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -141.146575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.146575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.836516 (E_RNA)
where:
Base-Base interactions energy: -67.465
where: short stacking energy: -36.045
Base-Backbone interact. energy: 3.127
local terms energy: -90.498096
where:
bonds (distance) C4'-P energy: -27.106
bonds (distance) P-C4' energy: -35.739
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -8.314
tors. eta vs tors. theta energy: 11.373
Dist. restrs. and SS energy: 13.690 (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: 1
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -513.202142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.202142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.414324 (E_RNA)
where:
Base-Base interactions energy: -359.571
where: short stacking energy: -133.644
Base-Backbone interact. energy: -1.712
local terms energy: -159.131339
where:
bonds (distance) C4'-P energy: -24.422
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -39.787
flat angles P-C4'-P energy: -25.531
tors. eta vs tors. theta energy: -35.962
Dist. restrs. and SS energy: 7.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -513.706197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.706197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.579421 (E_RNA)
where:
Base-Base interactions energy: -371.015
where: short stacking energy: -149.127
Base-Backbone interact. energy: -2.468
local terms energy: -155.095862
where:
bonds (distance) C4'-P energy: -34.631
bonds (distance) P-C4' energy: -35.070
flat angles C4'-P-C4' energy: -22.020
flat angles P-C4'-P energy: -19.093
tors. eta vs tors. theta energy: -44.281
Dist. restrs. and SS energy: 14.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -450.284974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.284974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.540538 (E_RNA)
where:
Base-Base interactions energy: -306.867
where: short stacking energy: -115.851
Base-Backbone interact. energy: 2.076
local terms energy: -163.750016
where:
bonds (distance) C4'-P energy: -33.665
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -34.943
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -36.315
Dist. restrs. and SS energy: 18.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -450.013724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.013724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.571660 (E_RNA)
where:
Base-Base interactions energy: -320.391
where: short stacking energy: -137.665
Base-Backbone interact. energy: 0.125
local terms energy: -148.305894
where:
bonds (distance) C4'-P energy: -31.224
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -16.368
tors. eta vs tors. theta energy: -36.313
Dist. restrs. and SS energy: 18.558 (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: 9
=====================================
Write number: 396
Temperature: 1.100000
Total energy: -412.216486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.216486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.779056 (E_RNA)
where:
Base-Base interactions energy: -283.588
where: short stacking energy: -115.578
Base-Backbone interact. energy: -0.219
local terms energy: -143.972734
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -29.800
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -37.265
Dist. restrs. and SS energy: 15.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -330.437911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.437911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.894002 (E_RNA)
where:
Base-Base interactions energy: -216.426
where: short stacking energy: -87.917
Base-Backbone interact. energy: -0.359
local terms energy: -123.108475
where:
bonds (distance) C4'-P energy: -27.405
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -29.453
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -21.862
Dist. restrs. and SS energy: 9.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -278.684456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.684456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.974767 (E_RNA)
where:
Base-Base interactions energy: -178.698
where: short stacking energy: -77.450
Base-Backbone interact. energy: 0.416
local terms energy: -113.693145
where:
bonds (distance) C4'-P energy: -32.051
bonds (distance) P-C4' energy: -31.994
flat angles C4'-P-C4' energy: -21.426
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: -20.795
Dist. restrs. and SS energy: 13.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -189.791175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.791175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.741490 (E_RNA)
where:
Base-Base interactions energy: -100.995
where: short stacking energy: -64.993
Base-Backbone interact. energy: -0.747
local terms energy: -98.999131
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -31.963
flat angles C4'-P-C4' energy: -24.860
flat angles P-C4'-P energy: -15.051
tors. eta vs tors. theta energy: -2.650
Dist. restrs. and SS energy: 10.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -203.297528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.297528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.230111 (E_RNA)
where:
Base-Base interactions energy: -121.948
where: short stacking energy: -74.785
Base-Backbone interact. energy: 4.217
local terms energy: -101.499648
where:
bonds (distance) C4'-P energy: -21.160
bonds (distance) P-C4' energy: -36.005
flat angles C4'-P-C4' energy: -18.813
flat angles P-C4'-P energy: -21.358
tors. eta vs tors. theta energy: -4.164
Dist. restrs. and SS energy: 15.933 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -148.206192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.206192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.575611 (E_RNA)
where:
Base-Base interactions energy: -74.974
where: short stacking energy: -53.335
Base-Backbone interact. energy: -1.578
local terms energy: -91.024007
where:
bonds (distance) C4'-P energy: -23.078
bonds (distance) P-C4' energy: -30.027
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -10.441
tors. eta vs tors. theta energy: -4.372
Dist. restrs. and SS energy: 19.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -511.608780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.608780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.716889 (E_RNA)
where:
Base-Base interactions energy: -362.736
where: short stacking energy: -157.423
Base-Backbone interact. energy: -0.082
local terms energy: -156.899294
where:
bonds (distance) C4'-P energy: -29.598
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -34.894
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -38.674
Dist. restrs. and SS energy: 8.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -519.308061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.308061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.036683 (E_RNA)
where:
Base-Base interactions energy: -355.672
where: short stacking energy: -138.226
Base-Backbone interact. energy: -1.740
local terms energy: -174.179816
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -36.852
flat angles C4'-P-C4' energy: -36.269
flat angles P-C4'-P energy: -28.964
tors. eta vs tors. theta energy: -45.506
Dist. restrs. and SS energy: 11.729 (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: 10
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -431.748632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.748632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.240386 (E_RNA)
where:
Base-Base interactions energy: -297.421
where: short stacking energy: -127.254
Base-Backbone interact. energy: 0.721
local terms energy: -156.540168
where:
bonds (distance) C4'-P energy: -26.321
bonds (distance) P-C4' energy: -28.063
flat angles C4'-P-C4' energy: -37.544
flat angles P-C4'-P energy: -28.024
tors. eta vs tors. theta energy: -36.588
Dist. restrs. and SS energy: 21.492 (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: 2
=====================================
Write number: 397
Temperature: 1.050000
Total energy: -431.270091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.270091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.790399 (E_RNA)
where:
Base-Base interactions energy: -305.894
where: short stacking energy: -125.881
Base-Backbone interact. energy: -1.655
local terms energy: -139.241738
where:
bonds (distance) C4'-P energy: -32.532
bonds (distance) P-C4' energy: -18.192
flat angles C4'-P-C4' energy: -36.360
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -36.837
Dist. restrs. and SS energy: 15.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 397
Temperature: 1.100000
Total energy: -392.827094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.827094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.717116 (E_RNA)
where:
Base-Base interactions energy: -267.162
where: short stacking energy: -121.417
Base-Backbone interact. energy: -0.649
local terms energy: -139.905365
where:
bonds (distance) C4'-P energy: -33.064
bonds (distance) P-C4' energy: -28.601
flat angles C4'-P-C4' energy: -28.190
flat angles P-C4'-P energy: -16.490
tors. eta vs tors. theta energy: -33.561
Dist. restrs. and SS energy: 14.890 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -381.838368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.838368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.085581 (E_RNA)
where:
Base-Base interactions energy: -236.944
where: short stacking energy: -103.605
Base-Backbone interact. energy: -1.943
local terms energy: -152.198722
where:
bonds (distance) C4'-P energy: -28.193
bonds (distance) P-C4' energy: -36.123
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -20.646
tors. eta vs tors. theta energy: -36.909
Dist. restrs. and SS energy: 9.247 (S_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: 397
Temperature: 1.200000
Total energy: -299.833668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.833668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.555027 (E_RNA)
where:
Base-Base interactions energy: -201.379
where: short stacking energy: -73.469
Base-Backbone interact. energy: -1.562
local terms energy: -112.613973
where:
bonds (distance) C4'-P energy: -29.977
bonds (distance) P-C4' energy: -30.148
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -9.235
Dist. restrs. and SS energy: 15.721 (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: 7
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -172.799811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.799811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.393084 (E_RNA)
where:
Base-Base interactions energy: -82.960
where: short stacking energy: -37.836
Base-Backbone interact. energy: -0.761
local terms energy: -103.672269
where:
bonds (distance) C4'-P energy: -32.273
bonds (distance) P-C4' energy: -30.597
flat angles C4'-P-C4' energy: -26.025
flat angles P-C4'-P energy: -14.405
tors. eta vs tors. theta energy: -0.372
Dist. restrs. and SS energy: 14.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 397
Temperature: 1.300000
Total energy: -154.478689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.478689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.720092 (E_RNA)
where:
Base-Base interactions energy: -83.975
where: short stacking energy: -28.617
Base-Backbone interact. energy: -0.804
local terms energy: -84.941056
where:
bonds (distance) C4'-P energy: -23.227
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -21.000
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: 5.273
Dist. restrs. and SS energy: 15.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 397
Temperature: 1.350000
Total energy: -164.641928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.641928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.245206 (E_RNA)
where:
Base-Base interactions energy: -69.792
where: short stacking energy: -32.403
Base-Backbone interact. energy: -0.607
local terms energy: -103.846646
where:
bonds (distance) C4'-P energy: -31.338
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -26.950
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: 2.516
Dist. restrs. and SS energy: 9.603 (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: 3
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -540.309641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.309641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.332633 (E_RNA)
where:
Base-Base interactions energy: -379.431
where: short stacking energy: -156.684
Base-Backbone interact. energy: -1.609
local terms energy: -173.219463
where:
bonds (distance) C4'-P energy: -30.237
bonds (distance) P-C4' energy: -36.932
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -26.477
tors. eta vs tors. theta energy: -45.860
Dist. restrs. and SS energy: 13.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.926 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -498.068249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.068249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.936957 (E_RNA)
where:
Base-Base interactions energy: -346.798
where: short stacking energy: -152.095
Base-Backbone interact. energy: -1.127
local terms energy: -160.012204
where:
bonds (distance) C4'-P energy: -30.594
bonds (distance) P-C4' energy: -36.246
flat angles C4'-P-C4' energy: -36.238
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -39.658
Dist. restrs. and SS energy: 9.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -455.161376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.161376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.817716 (E_RNA)
where:
Base-Base interactions energy: -302.156
where: short stacking energy: -131.804
Base-Backbone interact. energy: -1.628
local terms energy: -166.092326
where:
bonds (distance) C4'-P energy: -33.636
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -38.308
flat angles P-C4'-P energy: -24.985
tors. eta vs tors. theta energy: -36.593
Dist. restrs. and SS energy: 14.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -435.679303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.679303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.523891 (E_RNA)
where:
Base-Base interactions energy: -291.170
where: short stacking energy: -117.907
Base-Backbone interact. energy: -1.669
local terms energy: -161.685750
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -37.715
flat angles C4'-P-C4' energy: -32.756
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -38.577
Dist. restrs. and SS energy: 18.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -381.959997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.959997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.898952 (E_RNA)
where:
Base-Base interactions energy: -248.191
where: short stacking energy: -111.476
Base-Backbone interact. energy: -3.715
local terms energy: -142.993189
where:
bonds (distance) C4'-P energy: -26.721
bonds (distance) P-C4' energy: -26.425
flat angles C4'-P-C4' energy: -32.996
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -32.554
Dist. restrs. and SS energy: 12.939 (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: 398
Temperature: 1.150000
Total energy: -352.891486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.891486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.083030 (E_RNA)
where:
Base-Base interactions energy: -221.316
where: short stacking energy: -106.259
Base-Backbone interact. energy: 0.566
local terms energy: -142.333368
where:
bonds (distance) C4'-P energy: -31.798
bonds (distance) P-C4' energy: -34.452
flat angles C4'-P-C4' energy: -31.006
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -25.203
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: 7, replica: 7
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -183.483825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.483825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.999272 (E_RNA)
where:
Base-Base interactions energy: -91.459
where: short stacking energy: -42.108
Base-Backbone interact. energy: -0.949
local terms energy: -100.591092
where:
bonds (distance) C4'-P energy: -31.764
bonds (distance) P-C4' energy: -32.453
flat angles C4'-P-C4' energy: -15.449
flat angles P-C4'-P energy: -13.565
tors. eta vs tors. theta energy: -7.361
Dist. restrs. and SS energy: 9.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -270.973163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.973163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.536003 (E_RNA)
where:
Base-Base interactions energy: -157.854
where: short stacking energy: -81.400
Base-Backbone interact. energy: -2.073
local terms energy: -122.608522
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -22.432
flat angles C4'-P-C4' energy: -30.595
flat angles P-C4'-P energy: -26.864
tors. eta vs tors. theta energy: -15.640
Dist. restrs. and SS energy: 11.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -174.585096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.585096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.287907 (E_RNA)
where:
Base-Base interactions energy: -84.197
where: short stacking energy: -68.268
Base-Backbone interact. energy: -0.319
local terms energy: -107.772015
where:
bonds (distance) C4'-P energy: -21.976
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -32.637
flat angles P-C4'-P energy: -12.586
tors. eta vs tors. theta energy: -7.479
Dist. restrs. and SS energy: 17.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -138.870548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.870548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.987417 (E_RNA)
where:
Base-Base interactions energy: -82.632
where: short stacking energy: -36.392
Base-Backbone interact. energy: 7.129
local terms energy: -76.484559
where:
bonds (distance) C4'-P energy: -18.157
bonds (distance) P-C4' energy: -30.703
flat angles C4'-P-C4' energy: -19.943
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: 9.346
Dist. restrs. and SS energy: 13.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -546.961508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.961508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.192228 (E_RNA)
where:
Base-Base interactions energy: -393.055
where: short stacking energy: -153.225
Base-Backbone interact. energy: -0.338
local terms energy: -168.798652
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -33.972
flat angles P-C4'-P energy: -21.459
tors. eta vs tors. theta energy: -47.381
Dist. restrs. and SS energy: 15.231 (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: 1
=====================================
Write number: 399
Temperature: 0.950000
Total energy: -501.304776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.304776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.717519 (E_RNA)
where:
Base-Base interactions energy: -343.365
where: short stacking energy: -136.532
Base-Backbone interact. energy: 0.982
local terms energy: -166.333777
where:
bonds (distance) C4'-P energy: -29.877
bonds (distance) P-C4' energy: -35.509
flat angles C4'-P-C4' energy: -36.582
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -39.174
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: 3, replica: 2
=====================================
Write number: 399
Temperature: 1.000000
Total energy: -455.463381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.463381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.037399 (E_RNA)
where:
Base-Base interactions energy: -330.588
where: short stacking energy: -142.716
Base-Backbone interact. energy: -1.001
local terms energy: -139.448849
where:
bonds (distance) C4'-P energy: -29.716
bonds (distance) P-C4' energy: -30.156
flat angles C4'-P-C4' energy: -27.218
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -36.634
Dist. restrs. and SS energy: 15.574 (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: 9
=====================================
Write number: 399
Temperature: 1.050000
Total energy: -404.431570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.431570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.953496 (E_RNA)
where:
Base-Base interactions energy: -265.883
where: short stacking energy: -108.297
Base-Backbone interact. energy: -0.965
local terms energy: -150.104572
where:
bonds (distance) C4'-P energy: -25.991
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -36.982
flat angles P-C4'-P energy: -25.329
tors. eta vs tors. theta energy: -29.688
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: 5, replica: 10
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -431.882256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.882256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.639229 (E_RNA)
where:
Base-Base interactions energy: -298.290
where: short stacking energy: -121.679
Base-Backbone interact. energy: -0.340
local terms energy: -149.009422
where:
bonds (distance) C4'-P energy: -32.137
bonds (distance) P-C4' energy: -30.788
flat angles C4'-P-C4' energy: -29.683
flat angles P-C4'-P energy: -20.998
tors. eta vs tors. theta energy: -35.403
Dist. restrs. and SS energy: 15.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -334.423698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.423698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.785720 (E_RNA)
where:
Base-Base interactions energy: -225.030
where: short stacking energy: -116.967
Base-Backbone interact. energy: -0.871
local terms energy: -119.885047
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -33.181
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: 1.964
tors. eta vs tors. theta energy: -29.672
Dist. restrs. and SS energy: 11.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -199.229403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.229403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.654813 (E_RNA)
where:
Base-Base interactions energy: -97.053
where: short stacking energy: -62.381
Base-Backbone interact. energy: 0.435
local terms energy: -116.036652
where:
bonds (distance) C4'-P energy: -31.800
bonds (distance) P-C4' energy: -33.828
flat angles C4'-P-C4' energy: -25.183
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -3.462
Dist. restrs. and SS energy: 13.425 (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: 5
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -254.679824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.679824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.529365 (E_RNA)
where:
Base-Base interactions energy: -169.885
where: short stacking energy: -66.853
Base-Backbone interact. energy: -1.419
local terms energy: -100.225545
where:
bonds (distance) C4'-P energy: -30.729
bonds (distance) P-C4' energy: -29.789
flat angles C4'-P-C4' energy: -24.064
flat angles P-C4'-P energy: -16.222
tors. eta vs tors. theta energy: 0.579
Dist. restrs. and SS energy: 16.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 399
Temperature: 1.300000
Total energy: -187.494721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.494721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.334933 (E_RNA)
where:
Base-Base interactions energy: -97.087
where: short stacking energy: -52.332
Base-Backbone interact. energy: -0.770
local terms energy: -108.477696
where:
bonds (distance) C4'-P energy: -25.210
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -23.850
flat angles P-C4'-P energy: -16.438
tors. eta vs tors. theta energy: -11.076
Dist. restrs. and SS energy: 18.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -152.864208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.864208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.355038 (E_RNA)
where:
Base-Base interactions energy: -77.782
where: short stacking energy: -48.761
Base-Backbone interact. energy: -0.681
local terms energy: -97.891641
where:
bonds (distance) C4'-P energy: -22.379
bonds (distance) P-C4' energy: -35.019
flat angles C4'-P-C4' energy: -22.717
flat angles P-C4'-P energy: -18.919
tors. eta vs tors. theta energy: 1.142
Dist. restrs. and SS energy: 23.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -541.083791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.083791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.842997 (E_RNA)
where:
Base-Base interactions energy: -383.429
where: short stacking energy: -151.708
Base-Backbone interact. energy: -2.113
local terms energy: -167.300306
where:
bonds (distance) C4'-P energy: -35.059
bonds (distance) P-C4' energy: -32.774
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -19.546
tors. eta vs tors. theta energy: -45.037
Dist. restrs. and SS energy: 11.759 (S_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: 400
Temperature: 0.950000
Total energy: -512.981216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.981216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.369791 (E_RNA)
where:
Base-Base interactions energy: -365.963
where: short stacking energy: -139.286
Base-Backbone interact. energy: -0.917
local terms energy: -157.490347
where:
bonds (distance) C4'-P energy: -32.457
bonds (distance) P-C4' energy: -31.884
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -20.680
tors. eta vs tors. theta energy: -36.901
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: 3, replica: 2
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -437.810846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.810846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.987759 (E_RNA)
where:
Base-Base interactions energy: -309.325
where: short stacking energy: -120.505
Base-Backbone interact. energy: -0.811
local terms energy: -144.297340
where:
bonds (distance) C4'-P energy: -29.656
bonds (distance) P-C4' energy: -26.721
flat angles C4'-P-C4' energy: -31.856
flat angles P-C4'-P energy: -15.357
tors. eta vs tors. theta energy: -40.707
Dist. restrs. and SS energy: 16.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.445 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -426.561821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.561821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.809799 (E_RNA)
where:
Base-Base interactions energy: -293.417
where: short stacking energy: -122.828
Base-Backbone interact. energy: -1.436
local terms energy: -143.956626
where:
bonds (distance) C4'-P energy: -24.944
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -30.505
flat angles P-C4'-P energy: -20.602
tors. eta vs tors. theta energy: -35.798
Dist. restrs. and SS energy: 12.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -434.071508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.071508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.157305 (E_RNA)
where:
Base-Base interactions energy: -301.559
where: short stacking energy: -128.060
Base-Backbone interact. energy: -0.261
local terms energy: -150.337804
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -33.097
flat angles C4'-P-C4' energy: -37.219
flat angles P-C4'-P energy: -21.225
tors. eta vs tors. theta energy: -29.357
Dist. restrs. and SS energy: 18.086 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -368.868432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.868432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.497894 (E_RNA)
where:
Base-Base interactions energy: -236.940
where: short stacking energy: -120.070
Base-Backbone interact. energy: -0.613
local terms energy: -139.945096
where:
bonds (distance) C4'-P energy: -31.632
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -20.796
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -32.354
Dist. restrs. and SS energy: 8.629 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -277.337584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.337584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.574987 (E_RNA)
where:
Base-Base interactions energy: -189.943
where: short stacking energy: -62.508
Base-Backbone interact. energy: -0.898
local terms energy: -105.901869
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -29.179
flat angles C4'-P-C4' energy: -30.724
flat angles P-C4'-P energy: -15.610
tors. eta vs tors. theta energy: -0.869
Dist. restrs. and SS energy: 19.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -155.649132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.649132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.785838 (E_RNA)
where:
Base-Base interactions energy: -57.372
where: short stacking energy: -36.269
Base-Backbone interact. energy: -0.758
local terms energy: -111.656529
where:
bonds (distance) C4'-P energy: -23.673
bonds (distance) P-C4' energy: -34.272
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -8.817
Dist. restrs. and SS energy: 14.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -196.648591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.648591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.370977 (E_RNA)
where:
Base-Base interactions energy: -104.355
where: short stacking energy: -64.775
Base-Backbone interact. energy: -0.230
local terms energy: -103.786643
where:
bonds (distance) C4'-P energy: -22.099
bonds (distance) P-C4' energy: -29.641
flat angles C4'-P-C4' energy: -22.490
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -7.302
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: 10, replica: 4
=====================================
Write number: 400
Temperature: 1.350000
Total energy: -183.987142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.987142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.246411 (E_RNA)
where:
Base-Base interactions energy: -96.720
where: short stacking energy: -56.706
Base-Backbone interact. energy: -0.824
local terms energy: -101.701947
where:
bonds (distance) C4'-P energy: -24.390
bonds (distance) P-C4' energy: -35.336
flat angles C4'-P-C4' energy: -18.774
flat angles P-C4'-P energy: -14.521
tors. eta vs tors. theta energy: -8.681
Dist. restrs. and SS energy: 15.259 (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: 3
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -544.059716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.059716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.150980 (E_RNA)
where:
Base-Base interactions energy: -382.172
where: short stacking energy: -161.308
Base-Backbone interact. energy: -2.332
local terms energy: -173.580759
where:
bonds (distance) C4'-P energy: -35.881
bonds (distance) P-C4' energy: -35.260
flat angles C4'-P-C4' energy: -32.820
flat angles P-C4'-P energy: -25.482
tors. eta vs tors. theta energy: -44.137
Dist. restrs. and SS energy: 13.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -481.654603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.654603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.227612 (E_RNA)
where:
Base-Base interactions energy: -354.275
where: short stacking energy: -142.701
Base-Backbone interact. energy: -0.857
local terms energy: -143.095441
where:
bonds (distance) C4'-P energy: -24.013
bonds (distance) P-C4' energy: -28.174
flat angles C4'-P-C4' energy: -34.007
flat angles P-C4'-P energy: -18.667
tors. eta vs tors. theta energy: -38.234
Dist. restrs. and SS energy: 16.573 (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: 1
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -495.713665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.713665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.837382 (E_RNA)
where:
Base-Base interactions energy: -355.774
where: short stacking energy: -137.377
Base-Backbone interact. energy: -0.306
local terms energy: -149.758003
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -21.700
tors. eta vs tors. theta energy: -36.639
Dist. restrs. and SS energy: 10.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -424.631464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.631464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.861525 (E_RNA)
where:
Base-Base interactions energy: -286.097
where: short stacking energy: -132.641
Base-Backbone interact. energy: 0.200
local terms energy: -151.964398
where:
bonds (distance) C4'-P energy: -32.260
bonds (distance) P-C4' energy: -28.911
flat angles C4'-P-C4' energy: -30.292
flat angles P-C4'-P energy: -21.383
tors. eta vs tors. theta energy: -39.119
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: 5, replica: 10
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -427.003922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.003922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.444532 (E_RNA)
where:
Base-Base interactions energy: -299.557
where: short stacking energy: -129.925
Base-Backbone interact. energy: -0.352
local terms energy: -142.535419
where:
bonds (distance) C4'-P energy: -25.253
bonds (distance) P-C4' energy: -32.729
flat angles C4'-P-C4' energy: -36.023
flat angles P-C4'-P energy: -19.516
tors. eta vs tors. theta energy: -29.014
Dist. restrs. and SS energy: 15.441 (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: 5
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -260.500375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.500375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.871359 (E_RNA)
where:
Base-Base interactions energy: -166.364
where: short stacking energy: -61.833
Base-Backbone interact. energy: 0.595
local terms energy: -113.103128
where:
bonds (distance) C4'-P energy: -25.851
bonds (distance) P-C4' energy: -35.406
flat angles C4'-P-C4' energy: -27.559
flat angles P-C4'-P energy: -14.684
tors. eta vs tors. theta energy: -9.602
Dist. restrs. and SS energy: 18.371 (S_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: 401
Temperature: 1.200000
Total energy: -339.781837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.781837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.497251 (E_RNA)
where:
Base-Base interactions energy: -220.859
where: short stacking energy: -101.922
Base-Backbone interact. energy: -1.464
local terms energy: -131.173643
where:
bonds (distance) C4'-P energy: -31.399
bonds (distance) P-C4' energy: -29.984
flat angles C4'-P-C4' energy: -22.886
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -25.847
Dist. restrs. and SS energy: 13.715 (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: 6
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -189.941889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.941889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.639918 (E_RNA)
where:
Base-Base interactions energy: -90.494
where: short stacking energy: -52.296
Base-Backbone interact. energy: -0.560
local terms energy: -113.585606
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -26.929
flat angles C4'-P-C4' energy: -33.961
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -3.161
Dist. restrs. and SS energy: 14.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 401
Temperature: 1.300000
Total energy: -147.554664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.554664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.958909 (E_RNA)
where:
Base-Base interactions energy: -67.598
where: short stacking energy: -42.800
Base-Backbone interact. energy: 2.538
local terms energy: -103.899272
where:
bonds (distance) C4'-P energy: -29.005
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -28.698
flat angles P-C4'-P energy: -15.042
tors. eta vs tors. theta energy: -0.146
Dist. restrs. and SS energy: 21.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 401
Temperature: 1.350000
Total energy: -146.967736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.967736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.031411 (E_RNA)
where:
Base-Base interactions energy: -91.910
where: short stacking energy: -43.809
Base-Backbone interact. energy: -0.982
local terms energy: -71.139879
where:
bonds (distance) C4'-P energy: -33.566
bonds (distance) P-C4' energy: -24.312
flat angles C4'-P-C4' energy: -17.613
flat angles P-C4'-P energy: 1.468
tors. eta vs tors. theta energy: 2.882
Dist. restrs. and SS energy: 17.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -536.599479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.599479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.988422 (E_RNA)
where:
Base-Base interactions energy: -374.731
where: short stacking energy: -157.125
Base-Backbone interact. energy: -3.627
local terms energy: -173.103407
where:
bonds (distance) C4'-P energy: -33.047
bonds (distance) P-C4' energy: -33.986
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -49.175
Dist. restrs. and SS energy: 14.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.473 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -493.681042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.681042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.998393 (E_RNA)
where:
Base-Base interactions energy: -340.499
where: short stacking energy: -144.735
Base-Backbone interact. energy: -0.869
local terms energy: -164.832822
where:
bonds (distance) C4'-P energy: -29.227
bonds (distance) P-C4' energy: -33.512
flat angles C4'-P-C4' energy: -35.995
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -42.749
Dist. restrs. and SS energy: 12.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -493.917508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.917508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.263467 (E_RNA)
where:
Base-Base interactions energy: -348.215
where: short stacking energy: -136.428
Base-Backbone interact. energy: -1.018
local terms energy: -155.030196
where:
bonds (distance) C4'-P energy: -26.502
bonds (distance) P-C4' energy: -31.876
flat angles C4'-P-C4' energy: -36.296
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -35.827
Dist. restrs. and SS energy: 10.346 (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: 9
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -435.188733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.188733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.857162 (E_RNA)
where:
Base-Base interactions energy: -298.038
where: short stacking energy: -129.052
Base-Backbone interact. energy: -0.150
local terms energy: -148.669374
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -32.357
flat angles C4'-P-C4' energy: -35.827
flat angles P-C4'-P energy: -21.053
tors. eta vs tors. theta energy: -30.446
Dist. restrs. and SS energy: 11.668 (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: 10
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -434.601140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.601140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.851851 (E_RNA)
where:
Base-Base interactions energy: -305.909
where: short stacking energy: -110.395
Base-Backbone interact. energy: -0.687
local terms energy: -145.256179
where:
bonds (distance) C4'-P energy: -26.024
bonds (distance) P-C4' energy: -36.176
flat angles C4'-P-C4' energy: -38.282
flat angles P-C4'-P energy: -13.908
tors. eta vs tors. theta energy: -30.867
Dist. restrs. and SS energy: 17.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -286.120415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.120415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.670275 (E_RNA)
where:
Base-Base interactions energy: -178.425
where: short stacking energy: -60.071
Base-Backbone interact. energy: -2.021
local terms energy: -114.224373
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -32.404
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -16.388
tors. eta vs tors. theta energy: -7.322
Dist. restrs. and SS energy: 8.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -341.155323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.155323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.910877 (E_RNA)
where:
Base-Base interactions energy: -217.067
where: short stacking energy: -95.396
Base-Backbone interact. energy: -0.237
local terms energy: -134.607193
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -21.782
flat angles C4'-P-C4' energy: -37.766
flat angles P-C4'-P energy: -21.221
tors. eta vs tors. theta energy: -24.902
Dist. restrs. and SS energy: 10.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -243.489029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.489029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.467601 (E_RNA)
where:
Base-Base interactions energy: -130.786
where: short stacking energy: -63.126
Base-Backbone interact. energy: -1.109
local terms energy: -120.572356
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -33.090
flat angles C4'-P-C4' energy: -22.919
flat angles P-C4'-P energy: -23.497
tors. eta vs tors. theta energy: -11.971
Dist. restrs. and SS energy: 8.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 402
Temperature: 1.300000
Total energy: -168.058471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.058471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.915300 (E_RNA)
where:
Base-Base interactions energy: -85.576
where: short stacking energy: -55.091
Base-Backbone interact. energy: -1.236
local terms energy: -97.103469
where:
bonds (distance) C4'-P energy: -25.255
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -15.360
tors. eta vs tors. theta energy: 0.625
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: 10, replica: 7
=====================================
Write number: 402
Temperature: 1.350000
Total energy: -143.943794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.943794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.842441 (E_RNA)
where:
Base-Base interactions energy: -68.634
where: short stacking energy: -46.188
Base-Backbone interact. energy: -0.178
local terms energy: -88.597482
where:
bonds (distance) C4'-P energy: -21.046
bonds (distance) P-C4' energy: -29.408
flat angles C4'-P-C4' energy: -27.207
flat angles P-C4'-P energy: -14.811
tors. eta vs tors. theta energy: 3.874
Dist. restrs. and SS energy: 12.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.567 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -531.925675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.925675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.844194 (E_RNA)
where:
Base-Base interactions energy: -380.137
where: short stacking energy: -147.519
Base-Backbone interact. energy: -1.193
local terms energy: -168.515336
where:
bonds (distance) C4'-P energy: -33.625
bonds (distance) P-C4' energy: -27.421
flat angles C4'-P-C4' energy: -35.957
flat angles P-C4'-P energy: -25.825
tors. eta vs tors. theta energy: -45.687
Dist. restrs. and SS energy: 13.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.001 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -501.310569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.208596 (E_RNA)
where:
Base-Base interactions energy: -336.257
where: short stacking energy: -139.595
Base-Backbone interact. energy: -0.371
local terms energy: -172.580760
where:
bonds (distance) C4'-P energy: -33.480
bonds (distance) P-C4' energy: -38.477
flat angles C4'-P-C4' energy: -37.330
flat angles P-C4'-P energy: -26.173
tors. eta vs tors. theta energy: -37.121
Dist. restrs. and SS energy: 7.898 (S_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: 1.000000
Total energy: -486.765872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.765872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.597172 (E_RNA)
where:
Base-Base interactions energy: -338.997
where: short stacking energy: -125.970
Base-Backbone interact. energy: -1.082
local terms energy: -158.565981
where:
bonds (distance) C4'-P energy: -28.544
bonds (distance) P-C4' energy: -38.758
flat angles C4'-P-C4' energy: -31.599
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -41.426
Dist. restrs. and SS energy: 11.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.047 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -433.777374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.777374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.252568 (E_RNA)
where:
Base-Base interactions energy: -309.579
where: short stacking energy: -124.195
Base-Backbone interact. energy: -0.337
local terms energy: -140.335961
where:
bonds (distance) C4'-P energy: -24.113
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -34.248
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: -35.540
Dist. restrs. and SS energy: 16.475 (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: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -408.789439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.789439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.213869 (E_RNA)
where:
Base-Base interactions energy: -284.138
where: short stacking energy: -120.589
Base-Backbone interact. energy: -0.209
local terms energy: -136.866805
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -28.339
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -29.680
Dist. restrs. and SS energy: 12.424 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -348.914163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.914163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.079477 (E_RNA)
where:
Base-Base interactions energy: -236.879
where: short stacking energy: -94.127
Base-Backbone interact. energy: 0.958
local terms energy: -123.157572
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -23.773
flat angles C4'-P-C4' energy: -27.037
flat angles P-C4'-P energy: -30.572
tors. eta vs tors. theta energy: -20.933
Dist. restrs. and SS energy: 10.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -319.416043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.416043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.414631 (E_RNA)
where:
Base-Base interactions energy: -223.541
where: short stacking energy: -102.236
Base-Backbone interact. energy: 0.471
local terms energy: -109.345013
where:
bonds (distance) C4'-P energy: -17.411
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -25.599
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -24.056
Dist. restrs. and SS energy: 12.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -236.753969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.753969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.963014 (E_RNA)
where:
Base-Base interactions energy: -134.116
where: short stacking energy: -80.081
Base-Backbone interact. energy: -0.777
local terms energy: -115.070012
where:
bonds (distance) C4'-P energy: -18.004
bonds (distance) P-C4' energy: -35.323
flat angles C4'-P-C4' energy: -26.340
flat angles P-C4'-P energy: -19.952
tors. eta vs tors. theta energy: -15.451
Dist. restrs. and SS energy: 13.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -190.237867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.237867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.938092 (E_RNA)
where:
Base-Base interactions energy: -102.627
where: short stacking energy: -64.163
Base-Backbone interact. energy: -1.557
local terms energy: -100.753282
where:
bonds (distance) C4'-P energy: -20.799
bonds (distance) P-C4' energy: -22.435
flat angles C4'-P-C4' energy: -27.156
flat angles P-C4'-P energy: -20.034
tors. eta vs tors. theta energy: -10.330
Dist. restrs. and SS energy: 14.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -151.969459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.969459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.670242 (E_RNA)
where:
Base-Base interactions energy: -69.675
where: short stacking energy: -36.321
Base-Backbone interact. energy: -1.506
local terms energy: -95.489734
where:
bonds (distance) C4'-P energy: -31.086
bonds (distance) P-C4' energy: -32.403
flat angles C4'-P-C4' energy: -23.588
flat angles P-C4'-P energy: -7.365
tors. eta vs tors. theta energy: -1.048
Dist. restrs. and SS energy: 14.701 (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: 3
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -547.606321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.606321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.971820 (E_RNA)
where:
Base-Base interactions energy: -385.481
where: short stacking energy: -155.398
Base-Backbone interact. energy: -0.035
local terms energy: -172.456004
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -37.067
flat angles C4'-P-C4' energy: -37.211
flat angles P-C4'-P energy: -28.443
tors. eta vs tors. theta energy: -43.116
Dist. restrs. and SS energy: 10.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 404
Temperature: 0.950000
Total energy: -503.866622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.866622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.318170 (E_RNA)
where:
Base-Base interactions energy: -351.410
where: short stacking energy: -147.909
Base-Backbone interact. energy: -0.302
local terms energy: -159.606039
where:
bonds (distance) C4'-P energy: -36.865
bonds (distance) P-C4' energy: -23.702
flat angles C4'-P-C4' energy: -33.900
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -37.749
Dist. restrs. and SS energy: 7.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -489.807930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.807930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.822123 (E_RNA)
where:
Base-Base interactions energy: -341.608
where: short stacking energy: -129.906
Base-Backbone interact. energy: -1.247
local terms energy: -161.213986
where:
bonds (distance) C4'-P energy: -31.064
bonds (distance) P-C4' energy: -34.099
flat angles C4'-P-C4' energy: -33.362
flat angles P-C4'-P energy: -18.843
tors. eta vs tors. theta energy: -43.846
Dist. restrs. and SS energy: 14.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -430.850615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.850615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.199969 (E_RNA)
where:
Base-Base interactions energy: -291.553
where: short stacking energy: -127.369
Base-Backbone interact. energy: 0.318
local terms energy: -153.964365
where:
bonds (distance) C4'-P energy: -26.577
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -25.699
tors. eta vs tors. theta energy: -38.216
Dist. restrs. and SS energy: 14.349 (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: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -408.188283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.188283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.995915 (E_RNA)
where:
Base-Base interactions energy: -270.907
where: short stacking energy: -110.173
Base-Backbone interact. energy: -0.931
local terms energy: -147.157905
where:
bonds (distance) C4'-P energy: -24.147
bonds (distance) P-C4' energy: -32.223
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -28.965
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: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -371.812771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.812771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.904146 (E_RNA)
where:
Base-Base interactions energy: -233.109
where: short stacking energy: -110.159
Base-Backbone interact. energy: 0.498
local terms energy: -143.293280
where:
bonds (distance) C4'-P energy: -30.612
bonds (distance) P-C4' energy: -35.670
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -15.491
tors. eta vs tors. theta energy: -31.339
Dist. restrs. and SS energy: 4.091 (S_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: 404
Temperature: 1.200000
Total energy: -284.615413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.615413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.916423 (E_RNA)
where:
Base-Base interactions energy: -165.755
where: short stacking energy: -70.653
Base-Backbone interact. energy: -0.165
local terms energy: -136.482075
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -34.302
flat angles C4'-P-C4' energy: -33.211
flat angles P-C4'-P energy: -26.693
tors. eta vs tors. theta energy: -13.746
Dist. restrs. and SS energy: 17.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -240.956323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.956323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.229617 (E_RNA)
where:
Base-Base interactions energy: -141.024
where: short stacking energy: -82.322
Base-Backbone interact. energy: -1.266
local terms energy: -110.939576
where:
bonds (distance) C4'-P energy: -30.262
bonds (distance) P-C4' energy: -16.402
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -14.933
Dist. restrs. and SS energy: 12.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -183.636881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.636881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.081487 (E_RNA)
where:
Base-Base interactions energy: -80.749
where: short stacking energy: -57.009
Base-Backbone interact. energy: -1.266
local terms energy: -114.066086
where:
bonds (distance) C4'-P energy: -29.654
bonds (distance) P-C4' energy: -35.225
flat angles C4'-P-C4' energy: -24.915
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -7.430
Dist. restrs. and SS energy: 12.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -154.712729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.712729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.045322 (E_RNA)
where:
Base-Base interactions energy: -77.189
where: short stacking energy: -33.076
Base-Backbone interact. energy: -0.594
local terms energy: -93.071733
where:
bonds (distance) C4'-P energy: -31.980
bonds (distance) P-C4' energy: -31.305
flat angles C4'-P-C4' energy: -23.490
flat angles P-C4'-P energy: -11.600
tors. eta vs tors. theta energy: 5.304
Dist. restrs. and SS energy: 13.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.810 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -539.557868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.557868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.131743 (E_RNA)
where:
Base-Base interactions energy: -388.669
where: short stacking energy: -147.322
Base-Backbone interact. energy: -1.702
local terms energy: -161.781452
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -33.938
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -44.202
Dist. restrs. and SS energy: 12.574 (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: 2
=====================================
Write number: 405
Temperature: 0.950000
Total energy: -487.413168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.413168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.728737 (E_RNA)
where:
Base-Base interactions energy: -350.013
where: short stacking energy: -146.336
Base-Backbone interact. energy: -0.654
local terms energy: -153.128106
where:
bonds (distance) C4'-P energy: -26.648
bonds (distance) P-C4' energy: -32.242
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -16.139
tors. eta vs tors. theta energy: -44.913
Dist. restrs. and SS energy: 16.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -494.989537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.989537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.658581 (E_RNA)
where:
Base-Base interactions energy: -332.816
where: short stacking energy: -131.257
Base-Backbone interact. energy: -1.480
local terms energy: -168.361803
where:
bonds (distance) C4'-P energy: -37.883
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -40.118
Dist. restrs. and SS energy: 7.669 (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: 10
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -425.981671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.981671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.496177 (E_RNA)
where:
Base-Base interactions energy: -292.096
where: short stacking energy: -124.050
Base-Backbone interact. energy: -1.253
local terms energy: -146.147283
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -18.506
flat angles C4'-P-C4' energy: -38.178
flat angles P-C4'-P energy: -22.921
tors. eta vs tors. theta energy: -35.753
Dist. restrs. and SS energy: 13.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -403.259395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.259395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.671456 (E_RNA)
where:
Base-Base interactions energy: -272.032
where: short stacking energy: -119.350
Base-Backbone interact. energy: -1.631
local terms energy: -144.007716
where:
bonds (distance) C4'-P energy: -30.501
bonds (distance) P-C4' energy: -26.983
flat angles C4'-P-C4' energy: -27.577
flat angles P-C4'-P energy: -22.061
tors. eta vs tors. theta energy: -36.886
Dist. restrs. and SS energy: 14.412 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -344.844507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.844507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.234271 (E_RNA)
where:
Base-Base interactions energy: -228.948
where: short stacking energy: -102.891
Base-Backbone interact. energy: 1.094
local terms energy: -127.380550
where:
bonds (distance) C4'-P energy: -24.266
bonds (distance) P-C4' energy: -25.980
flat angles C4'-P-C4' energy: -35.304
flat angles P-C4'-P energy: -11.488
tors. eta vs tors. theta energy: -30.342
Dist. restrs. and SS energy: 10.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -304.808216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.808216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.645068 (E_RNA)
where:
Base-Base interactions energy: -190.282
where: short stacking energy: -90.017
Base-Backbone interact. energy: 0.098
local terms energy: -125.780407
where:
bonds (distance) C4'-P energy: -24.875
bonds (distance) P-C4' energy: -25.991
flat angles C4'-P-C4' energy: -32.044
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -21.248
Dist. restrs. and SS energy: 10.837 (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: 6
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -259.542283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.542283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.349321 (E_RNA)
where:
Base-Base interactions energy: -146.333
where: short stacking energy: -78.099
Base-Backbone interact. energy: 1.114
local terms energy: -127.130908
where:
bonds (distance) C4'-P energy: -35.049
bonds (distance) P-C4' energy: -28.836
flat angles C4'-P-C4' energy: -27.239
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: -20.055
Dist. restrs. and SS energy: 12.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 405
Temperature: 1.300000
Total energy: -181.012721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.012721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.790547 (E_RNA)
where:
Base-Base interactions energy: -91.342
where: short stacking energy: -41.924
Base-Backbone interact. energy: 1.500
local terms energy: -103.948320
where:
bonds (distance) C4'-P energy: -36.917
bonds (distance) P-C4' energy: -25.850
flat angles C4'-P-C4' energy: -18.766
flat angles P-C4'-P energy: -14.625
tors. eta vs tors. theta energy: -7.790
Dist. restrs. and SS energy: 12.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -129.938100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.938100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.003997 (E_RNA)
where:
Base-Base interactions energy: -70.774
where: short stacking energy: -32.891
Base-Backbone interact. energy: 2.119
local terms energy: -78.349396
where:
bonds (distance) C4'-P energy: -20.761
bonds (distance) P-C4' energy: -32.000
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -11.526
tors. eta vs tors. theta energy: 12.693
Dist. restrs. and SS energy: 17.066 (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: 3
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -535.710356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.710356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.668724 (E_RNA)
where:
Base-Base interactions energy: -367.055
where: short stacking energy: -151.767
Base-Backbone interact. energy: -2.008
local terms energy: -178.606330
where:
bonds (distance) C4'-P energy: -36.124
bonds (distance) P-C4' energy: -35.773
flat angles C4'-P-C4' energy: -38.395
flat angles P-C4'-P energy: -24.082
tors. eta vs tors. theta energy: -44.232
Dist. restrs. and SS energy: 11.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -498.850197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.850197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.882950 (E_RNA)
where:
Base-Base interactions energy: -341.007
where: short stacking energy: -144.147
Base-Backbone interact. energy: -1.847
local terms energy: -169.680328
where:
bonds (distance) C4'-P energy: -33.218
bonds (distance) P-C4' energy: -35.855
flat angles C4'-P-C4' energy: -30.992
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 12.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.651 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -480.289505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.289505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.774018 (E_RNA)
where:
Base-Base interactions energy: -335.154
where: short stacking energy: -139.093
Base-Backbone interact. energy: -1.931
local terms energy: -152.689667
where:
bonds (distance) C4'-P energy: -31.397
bonds (distance) P-C4' energy: -35.577
flat angles C4'-P-C4' energy: -27.710
flat angles P-C4'-P energy: -19.532
tors. eta vs tors. theta energy: -38.474
Dist. restrs. and SS energy: 9.485 (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: 10
=====================================
Write number: 406
Temperature: 1.050000
Total energy: -429.273683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.273683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.549854 (E_RNA)
where:
Base-Base interactions energy: -303.429
where: short stacking energy: -133.771
Base-Backbone interact. energy: -0.575
local terms energy: -142.546063
where:
bonds (distance) C4'-P energy: -26.341
bonds (distance) P-C4' energy: -32.886
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: -35.183
Dist. restrs. and SS energy: 17.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -415.533407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.533407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.265619 (E_RNA)
where:
Base-Base interactions energy: -294.221
where: short stacking energy: -124.488
Base-Backbone interact. energy: -0.679
local terms energy: -136.365362
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -27.543
flat angles C4'-P-C4' energy: -28.801
flat angles P-C4'-P energy: -12.243
tors. eta vs tors. theta energy: -38.786
Dist. restrs. and SS energy: 15.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -343.676301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.676301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.697181 (E_RNA)
where:
Base-Base interactions energy: -224.322
where: short stacking energy: -98.981
Base-Backbone interact. energy: 0.137
local terms energy: -132.512674
where:
bonds (distance) C4'-P energy: -23.600
bonds (distance) P-C4' energy: -33.275
flat angles C4'-P-C4' energy: -30.046
flat angles P-C4'-P energy: -20.146
tors. eta vs tors. theta energy: -25.446
Dist. restrs. and SS energy: 13.021 (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: 5
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -287.345944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.345944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.708872 (E_RNA)
where:
Base-Base interactions energy: -183.370
where: short stacking energy: -79.235
Base-Backbone interact. energy: -1.322
local terms energy: -117.016530
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -22.654
flat angles P-C4'-P energy: -15.653
tors. eta vs tors. theta energy: -19.632
Dist. restrs. and SS energy: 14.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -240.577932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.577932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.110976 (E_RNA)
where:
Base-Base interactions energy: -148.847
where: short stacking energy: -72.746
Base-Backbone interact. energy: -1.170
local terms energy: -108.093894
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -23.426
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -8.779
Dist. restrs. and SS energy: 17.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -152.342565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.342565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.532425 (E_RNA)
where:
Base-Base interactions energy: -54.370
where: short stacking energy: -43.036
Base-Backbone interact. energy: -1.529
local terms energy: -104.633538
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -36.953
flat angles C4'-P-C4' energy: -25.486
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: 3.579
Dist. restrs. and SS energy: 8.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -142.335780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.335780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.606057 (E_RNA)
where:
Base-Base interactions energy: -51.170
where: short stacking energy: -41.087
Base-Backbone interact. energy: -1.096
local terms energy: -107.339825
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -29.868
flat angles C4'-P-C4' energy: -34.293
flat angles P-C4'-P energy: -12.461
tors. eta vs tors. theta energy: -3.691
Dist. restrs. and SS energy: 17.270 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -543.016587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.016587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.867864 (E_RNA)
where:
Base-Base interactions energy: -374.777
where: short stacking energy: -154.098
Base-Backbone interact. energy: -0.139
local terms energy: -178.951485
where:
bonds (distance) C4'-P energy: -29.974
bonds (distance) P-C4' energy: -32.299
flat angles C4'-P-C4' energy: -36.951
flat angles P-C4'-P energy: -32.138
tors. eta vs tors. theta energy: -47.590
Dist. restrs. and SS energy: 10.851 (S_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: 407
Temperature: 0.950000
Total energy: -511.828249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.828249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.477179 (E_RNA)
where:
Base-Base interactions energy: -355.761
where: short stacking energy: -148.877
Base-Backbone interact. energy: 1.394
local terms energy: -166.110495
where:
bonds (distance) C4'-P energy: -34.600
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -37.006
flat angles P-C4'-P energy: -24.765
tors. eta vs tors. theta energy: -40.265
Dist. restrs. and SS energy: 8.649 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -488.453758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.453758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.384343 (E_RNA)
where:
Base-Base interactions energy: -350.857
where: short stacking energy: -148.911
Base-Backbone interact. energy: -0.078
local terms energy: -151.449306
where:
bonds (distance) C4'-P energy: -27.236
bonds (distance) P-C4' energy: -27.397
flat angles C4'-P-C4' energy: -36.669
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -43.151
Dist. restrs. and SS energy: 13.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 407
Temperature: 1.050000
Total energy: -437.289384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.289384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.777556 (E_RNA)
where:
Base-Base interactions energy: -294.505
where: short stacking energy: -124.606
Base-Backbone interact. energy: -0.212
local terms energy: -157.059909
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -34.712
flat angles C4'-P-C4' energy: -32.223
flat angles P-C4'-P energy: -21.722
tors. eta vs tors. theta energy: -38.770
Dist. restrs. and SS energy: 14.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -431.188177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.188177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.093948 (E_RNA)
where:
Base-Base interactions energy: -292.659
where: short stacking energy: -118.902
Base-Backbone interact. energy: -0.291
local terms energy: -154.144442
where:
bonds (distance) C4'-P energy: -31.846
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -24.735
tors. eta vs tors. theta energy: -32.097
Dist. restrs. and SS energy: 15.906 (S_DIST_RNA)
chem. 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: 1.150000
Total energy: -350.527756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.527756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.552742 (E_RNA)
where:
Base-Base interactions energy: -237.567
where: short stacking energy: -108.310
Base-Backbone interact. energy: -0.103
local terms energy: -123.089332
where:
bonds (distance) C4'-P energy: -31.222
bonds (distance) P-C4' energy: -29.815
flat angles C4'-P-C4' energy: -16.710
flat angles P-C4'-P energy: -15.608
tors. eta vs tors. theta energy: -29.733
Dist. restrs. and SS energy: 10.025 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -289.048555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.048555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.764517 (E_RNA)
where:
Base-Base interactions energy: -192.730
where: short stacking energy: -84.908
Base-Backbone interact. energy: -0.677
local terms energy: -109.357297
where:
bonds (distance) C4'-P energy: -28.137
bonds (distance) P-C4' energy: -22.904
flat angles C4'-P-C4' energy: -28.102
flat angles P-C4'-P energy: -16.503
tors. eta vs tors. theta energy: -13.710
Dist. restrs. and SS energy: 13.716 (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: 6
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -222.344422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.344422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.281466 (E_RNA)
where:
Base-Base interactions energy: -106.840
where: short stacking energy: -78.305
Base-Backbone interact. energy: 1.302
local terms energy: -136.743555
where:
bonds (distance) C4'-P energy: -32.059
bonds (distance) P-C4' energy: -35.597
flat angles C4'-P-C4' energy: -32.656
flat angles P-C4'-P energy: -20.842
tors. eta vs tors. theta energy: -15.590
Dist. restrs. and SS energy: 19.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -164.579146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.579146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.688988 (E_RNA)
where:
Base-Base interactions energy: -80.277
where: short stacking energy: -60.824
Base-Backbone interact. energy: 0.350
local terms energy: -97.761701
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -34.485
flat angles C4'-P-C4' energy: -21.079
flat angles P-C4'-P energy: -12.780
tors. eta vs tors. theta energy: -0.821
Dist. restrs. and SS energy: 13.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 407
Temperature: 1.350000
Total energy: -130.216028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.216028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.627791 (E_RNA)
where:
Base-Base interactions energy: -46.355
where: short stacking energy: -25.882
Base-Backbone interact. energy: 1.425
local terms energy: -105.698306
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -37.381
flat angles C4'-P-C4' energy: -21.417
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: 0.987
Dist. restrs. and SS energy: 20.412 (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: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -516.711921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.711921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.959071 (E_RNA)
where:
Base-Base interactions energy: -366.437
where: short stacking energy: -153.370
Base-Backbone interact. energy: -2.230
local terms energy: -156.291868
where:
bonds (distance) C4'-P energy: -27.227
bonds (distance) P-C4' energy: -33.922
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -46.079
Dist. restrs. and SS energy: 8.247 (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: 3
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -521.599462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.599462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.137736 (E_RNA)
where:
Base-Base interactions energy: -375.305
where: short stacking energy: -148.316
Base-Backbone interact. energy: -2.125
local terms energy: -159.708105
where:
bonds (distance) C4'-P energy: -31.780
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -23.075
tors. eta vs tors. theta energy: -43.807
Dist. restrs. and SS energy: 15.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -473.287666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.287666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.928953 (E_RNA)
where:
Base-Base interactions energy: -332.988
where: short stacking energy: -139.287
Base-Backbone interact. energy: 1.586
local terms energy: -159.526529
where:
bonds (distance) C4'-P energy: -28.113
bonds (distance) P-C4' energy: -32.831
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -25.488
tors. eta vs tors. theta energy: -40.925
Dist. restrs. and SS energy: 17.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -429.236253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.236253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.078438 (E_RNA)
where:
Base-Base interactions energy: -287.373
where: short stacking energy: -119.819
Base-Backbone interact. energy: -0.860
local terms energy: -159.791445
where:
bonds (distance) C4'-P energy: -36.802
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -37.189
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -38.329
Dist. restrs. and SS energy: 17.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.946 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -425.469972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.469972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.429352 (E_RNA)
where:
Base-Base interactions energy: -304.867
where: short stacking energy: -115.271
Base-Backbone interact. energy: -0.854
local terms energy: -141.708642
where:
bonds (distance) C4'-P energy: -28.371
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -34.680
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -37.368
Dist. restrs. and SS energy: 21.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -391.619471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.619471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.317302 (E_RNA)
where:
Base-Base interactions energy: -256.570
where: short stacking energy: -114.701
Base-Backbone interact. energy: -1.001
local terms energy: -142.746415
where:
bonds (distance) C4'-P energy: -30.052
bonds (distance) P-C4' energy: -25.999
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -18.324
tors. eta vs tors. theta energy: -36.076
Dist. restrs. and SS energy: 8.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 408
Temperature: 1.200000
Total energy: -288.448189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.448189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.396269 (E_RNA)
where:
Base-Base interactions energy: -181.117
where: short stacking energy: -70.617
Base-Backbone interact. energy: -0.719
local terms energy: -121.560281
where:
bonds (distance) C4'-P energy: -30.957
bonds (distance) P-C4' energy: -39.105
flat angles C4'-P-C4' energy: -26.472
flat angles P-C4'-P energy: -13.681
tors. eta vs tors. theta energy: -11.346
Dist. restrs. and SS energy: 14.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -197.022198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.022198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.421494 (E_RNA)
where:
Base-Base interactions energy: -107.529
where: short stacking energy: -59.563
Base-Backbone interact. energy: -0.495
local terms energy: -105.397837
where:
bonds (distance) C4'-P energy: -32.126
bonds (distance) P-C4' energy: -36.544
flat angles C4'-P-C4' energy: -26.201
flat angles P-C4'-P energy: -9.339
tors. eta vs tors. theta energy: -1.187
Dist. restrs. and SS energy: 16.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 408
Temperature: 1.300000
Total energy: -153.227256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.227256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.232184 (E_RNA)
where:
Base-Base interactions energy: -77.829
where: short stacking energy: -44.360
Base-Backbone interact. energy: -0.910
local terms energy: -98.493075
where:
bonds (distance) C4'-P energy: -20.160
bonds (distance) P-C4' energy: -36.118
flat angles C4'-P-C4' energy: -26.594
flat angles P-C4'-P energy: -13.413
tors. eta vs tors. theta energy: -2.209
Dist. restrs. and SS energy: 24.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -138.653657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.653657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.325200 (E_RNA)
where:
Base-Base interactions energy: -74.772
where: short stacking energy: -48.886
Base-Backbone interact. energy: -0.797
local terms energy: -74.755558
where:
bonds (distance) C4'-P energy: -27.692
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -19.103
flat angles P-C4'-P energy: -12.711
tors. eta vs tors. theta energy: 12.767
Dist. restrs. and SS energy: 11.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -522.351674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.351674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.199019 (E_RNA)
where:
Base-Base interactions energy: -362.396
where: short stacking energy: -147.499
Base-Backbone interact. energy: -0.118
local terms energy: -169.685675
where:
bonds (distance) C4'-P energy: -34.400
bonds (distance) P-C4' energy: -34.093
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -24.047
tors. eta vs tors. theta energy: -41.524
Dist. restrs. and SS energy: 9.847 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -520.122826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.122826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.876049 (E_RNA)
where:
Base-Base interactions energy: -367.731
where: short stacking energy: -137.681
Base-Backbone interact. energy: -2.684
local terms energy: -162.461843
where:
bonds (distance) C4'-P energy: -31.729
bonds (distance) P-C4' energy: -38.446
flat angles C4'-P-C4' energy: -33.982
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -40.579
Dist. restrs. and SS energy: 12.753 (S_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: 1.000000
Total energy: -475.290089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.290089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.671003 (E_RNA)
where:
Base-Base interactions energy: -332.334
where: short stacking energy: -139.621
Base-Backbone interact. energy: -3.195
local terms energy: -154.141276
where:
bonds (distance) C4'-P energy: -30.691
bonds (distance) P-C4' energy: -28.086
flat angles C4'-P-C4' energy: -35.090
flat angles P-C4'-P energy: -21.131
tors. eta vs tors. theta energy: -39.143
Dist. restrs. and SS energy: 14.381 (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: 10
=====================================
Write number: 409
Temperature: 1.050000
Total energy: -450.530337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.530337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.323362 (E_RNA)
where:
Base-Base interactions energy: -299.488
where: short stacking energy: -133.196
Base-Backbone interact. energy: -0.624
local terms energy: -168.211555
where:
bonds (distance) C4'-P energy: -27.917
bonds (distance) P-C4' energy: -31.619
flat angles C4'-P-C4' energy: -37.701
flat angles P-C4'-P energy: -26.655
tors. eta vs tors. theta energy: -44.319
Dist. restrs. and SS energy: 17.793 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -408.226785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.226785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.810286 (E_RNA)
where:
Base-Base interactions energy: -292.707
where: short stacking energy: -121.352
Base-Backbone interact. energy: -0.271
local terms energy: -136.825551
where:
bonds (distance) C4'-P energy: -22.058
bonds (distance) P-C4' energy: -24.590
flat angles C4'-P-C4' energy: -32.118
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -41.208
Dist. restrs. and SS energy: 20.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 409
Temperature: 1.150000
Total energy: -397.303279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.303279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.660968 (E_RNA)
where:
Base-Base interactions energy: -258.624
where: short stacking energy: -108.992
Base-Backbone interact. energy: -0.624
local terms energy: -147.412562
where:
bonds (distance) C4'-P energy: -28.755
bonds (distance) P-C4' energy: -32.024
flat angles C4'-P-C4' energy: -31.715
flat angles P-C4'-P energy: -18.290
tors. eta vs tors. theta energy: -36.629
Dist. restrs. and SS energy: 9.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -301.861416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.861416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.341108 (E_RNA)
where:
Base-Base interactions energy: -199.873
where: short stacking energy: -68.945
Base-Backbone interact. energy: 0.269
local terms energy: -120.737404
where:
bonds (distance) C4'-P energy: -22.300
bonds (distance) P-C4' energy: -37.119
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -18.657
tors. eta vs tors. theta energy: -12.337
Dist. restrs. and SS energy: 18.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -154.878533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.878533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.114573 (E_RNA)
where:
Base-Base interactions energy: -62.876
where: short stacking energy: -42.723
Base-Backbone interact. energy: 0.759
local terms energy: -107.997177
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -22.309
flat angles P-C4'-P energy: -24.999
tors. eta vs tors. theta energy: 4.680
Dist. restrs. and SS energy: 15.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 409
Temperature: 1.300000
Total energy: -148.581867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.581867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.892955 (E_RNA)
where:
Base-Base interactions energy: -61.360
where: short stacking energy: -45.300
Base-Backbone interact. energy: -1.221
local terms energy: -102.312000
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -27.236
flat angles C4'-P-C4' energy: -30.121
flat angles P-C4'-P energy: -18.756
tors. eta vs tors. theta energy: 3.167
Dist. restrs. and SS energy: 16.311 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 409
Temperature: 1.350000
Total energy: -145.455463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.455463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.643127 (E_RNA)
where:
Base-Base interactions energy: -51.387
where: short stacking energy: -40.140
Base-Backbone interact. energy: 3.134
local terms energy: -109.389993
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -36.281
flat angles C4'-P-C4' energy: -25.359
flat angles P-C4'-P energy: -12.934
tors. eta vs tors. theta energy: -4.536
Dist. restrs. and SS energy: 12.188 (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: 3
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -533.155910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.155910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.427724 (E_RNA)
where:
Base-Base interactions energy: -364.271
where: short stacking energy: -152.354
Base-Backbone interact. energy: -1.536
local terms energy: -178.621123
where:
bonds (distance) C4'-P energy: -36.374
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -39.526
flat angles P-C4'-P energy: -22.499
tors. eta vs tors. theta energy: -46.826
Dist. restrs. and SS energy: 11.272 (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: 1
=====================================
Write number: 410
Temperature: 0.950000
Total energy: -512.067861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.067861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.664760 (E_RNA)
where:
Base-Base interactions energy: -363.589
where: short stacking energy: -153.675
Base-Backbone interact. energy: 0.090
local terms energy: -157.166552
where:
bonds (distance) C4'-P energy: -32.671
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -25.688
tors. eta vs tors. theta energy: -42.120
Dist. restrs. and SS energy: 8.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -463.596857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.596857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.482604 (E_RNA)
where:
Base-Base interactions energy: -321.779
where: short stacking energy: -135.195
Base-Backbone interact. energy: -0.863
local terms energy: -160.840241
where:
bonds (distance) C4'-P energy: -36.401
bonds (distance) P-C4' energy: -30.886
flat angles C4'-P-C4' energy: -34.396
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -42.088
Dist. restrs. and SS energy: 19.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -458.359436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.359436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.042571 (E_RNA)
where:
Base-Base interactions energy: -321.999
where: short stacking energy: -137.644
Base-Backbone interact. energy: -1.076
local terms energy: -150.364295
where:
bonds (distance) C4'-P energy: -23.350
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -25.156
tors. eta vs tors. theta energy: -40.933
Dist. restrs. and SS energy: 14.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.397 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -427.752974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.752974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.212345 (E_RNA)
where:
Base-Base interactions energy: -310.536
where: short stacking energy: -118.867
Base-Backbone interact. energy: -1.167
local terms energy: -124.508741
where:
bonds (distance) C4'-P energy: -20.259
bonds (distance) P-C4' energy: -25.758
flat angles C4'-P-C4' energy: -26.352
flat angles P-C4'-P energy: -12.485
tors. eta vs tors. theta energy: -39.655
Dist. restrs. and SS energy: 8.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -373.608444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.608444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.363489 (E_RNA)
where:
Base-Base interactions energy: -250.421
where: short stacking energy: -112.150
Base-Backbone interact. energy: 0.044
local terms energy: -141.986109
where:
bonds (distance) C4'-P energy: -31.929
bonds (distance) P-C4' energy: -33.474
flat angles C4'-P-C4' energy: -25.066
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -28.047
Dist. restrs. and SS energy: 18.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 410
Temperature: 1.200000
Total energy: -282.476367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.476367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.748351 (E_RNA)
where:
Base-Base interactions energy: -181.483
where: short stacking energy: -77.728
Base-Backbone interact. energy: 2.544
local terms energy: -125.809046
where:
bonds (distance) C4'-P energy: -31.164
bonds (distance) P-C4' energy: -28.832
flat angles C4'-P-C4' energy: -30.498
flat angles P-C4'-P energy: -14.515
tors. eta vs tors. theta energy: -20.799
Dist. restrs. and SS energy: 22.272 (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: 4
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -152.655090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.655090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.729349 (E_RNA)
where:
Base-Base interactions energy: -76.533
where: short stacking energy: -47.029
Base-Backbone interact. energy: -0.744
local terms energy: -90.452528
where:
bonds (distance) C4'-P energy: -22.932
bonds (distance) P-C4' energy: -31.593
flat angles C4'-P-C4' energy: -24.503
flat angles P-C4'-P energy: -14.069
tors. eta vs tors. theta energy: 2.644
Dist. restrs. and SS energy: 15.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -151.907704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.907704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.094549 (E_RNA)
where:
Base-Base interactions energy: -63.055
where: short stacking energy: -49.649
Base-Backbone interact. energy: -0.486
local terms energy: -108.553183
where:
bonds (distance) C4'-P energy: -24.983
bonds (distance) P-C4' energy: -36.086
flat angles C4'-P-C4' energy: -24.020
flat angles P-C4'-P energy: -22.203
tors. eta vs tors. theta energy: -1.262
Dist. restrs. and SS energy: 20.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -146.605687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.605687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.422638 (E_RNA)
where:
Base-Base interactions energy: -70.366
where: short stacking energy: -41.789
Base-Backbone interact. energy: -0.912
local terms energy: -90.145068
where:
bonds (distance) C4'-P energy: -26.572
bonds (distance) P-C4' energy: -25.854
flat angles C4'-P-C4' energy: -21.827
flat angles P-C4'-P energy: -18.231
tors. eta vs tors. theta energy: 2.339
Dist. restrs. and SS energy: 14.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -527.169985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.169985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.623400 (E_RNA)
where:
Base-Base interactions energy: -364.538
where: short stacking energy: -123.720
Base-Backbone interact. energy: 2.018
local terms energy: -178.103175
where:
bonds (distance) C4'-P energy: -37.117
bonds (distance) P-C4' energy: -37.005
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -25.069
tors. eta vs tors. theta energy: -45.551
Dist. restrs. and SS energy: 13.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -484.254580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.254580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.907582 (E_RNA)
where:
Base-Base interactions energy: -331.246
where: short stacking energy: -136.182
Base-Backbone interact. energy: -1.189
local terms energy: -169.472910
where:
bonds (distance) C4'-P energy: -28.638
bonds (distance) P-C4' energy: -34.189
flat angles C4'-P-C4' energy: -38.975
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -45.103
Dist. restrs. and SS energy: 17.653 (S_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: 411
Temperature: 1.000000
Total energy: -519.848215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.848215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.558608 (E_RNA)
where:
Base-Base interactions energy: -362.254
where: short stacking energy: -149.440
Base-Backbone interact. energy: -0.819
local terms energy: -166.485367
where:
bonds (distance) C4'-P energy: -33.611
bonds (distance) P-C4' energy: -34.068
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -25.433
tors. eta vs tors. theta energy: -42.008
Dist. restrs. and SS energy: 9.710 (S_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: 411
Temperature: 1.050000
Total energy: -448.874548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.874548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.122162 (E_RNA)
where:
Base-Base interactions energy: -316.548
where: short stacking energy: -116.819
Base-Backbone interact. energy: -0.746
local terms energy: -141.827324
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -33.327
flat angles C4'-P-C4' energy: -25.853
flat angles P-C4'-P energy: -16.968
tors. eta vs tors. theta energy: -41.119
Dist. restrs. and SS energy: 10.248 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -448.614630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.614630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.682468 (E_RNA)
where:
Base-Base interactions energy: -312.751
where: short stacking energy: -129.166
Base-Backbone interact. energy: -0.888
local terms energy: -147.948015
where:
bonds (distance) C4'-P energy: -24.951
bonds (distance) P-C4' energy: -30.561
flat angles C4'-P-C4' energy: -34.052
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -36.821
Dist. restrs. and SS energy: 11.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.905 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -355.428184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.428184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.815968 (E_RNA)
where:
Base-Base interactions energy: -231.951
where: short stacking energy: -97.924
Base-Backbone interact. energy: -0.490
local terms energy: -142.374614
where:
bonds (distance) C4'-P energy: -33.355
bonds (distance) P-C4' energy: -34.975
flat angles C4'-P-C4' energy: -31.748
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -17.641
Dist. restrs. and SS energy: 19.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 411
Temperature: 1.200000
Total energy: -261.407732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.407732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.955182 (E_RNA)
where:
Base-Base interactions energy: -168.331
where: short stacking energy: -80.091
Base-Backbone interact. energy: -1.075
local terms energy: -102.549482
where:
bonds (distance) C4'-P energy: -21.740
bonds (distance) P-C4' energy: -21.639
flat angles C4'-P-C4' energy: -28.656
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -11.563
Dist. restrs. and SS energy: 10.547 (S_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: 411
Temperature: 1.250000
Total energy: -174.844428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.844428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.886596 (E_RNA)
where:
Base-Base interactions energy: -73.494
where: short stacking energy: -60.531
Base-Backbone interact. energy: -0.809
local terms energy: -115.583427
where:
bonds (distance) C4'-P energy: -28.733
bonds (distance) P-C4' energy: -35.851
flat angles C4'-P-C4' energy: -26.720
flat angles P-C4'-P energy: -17.829
tors. eta vs tors. theta energy: -6.451
Dist. restrs. and SS energy: 15.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 411
Temperature: 1.300000
Total energy: -179.054127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.316821 (E_RNA)
where:
Base-Base interactions energy: -91.272
where: short stacking energy: -45.863
Base-Backbone interact. energy: -0.101
local terms energy: -98.942852
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -16.597
flat angles C4'-P-C4' energy: -31.069
flat angles P-C4'-P energy: -15.085
tors. eta vs tors. theta energy: -3.782
Dist. restrs. and SS energy: 11.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -185.866430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.866430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.154685 (E_RNA)
where:
Base-Base interactions energy: -110.464
where: short stacking energy: -61.873
Base-Backbone interact. energy: -0.456
local terms energy: -103.235121
where:
bonds (distance) C4'-P energy: -28.786
bonds (distance) P-C4' energy: -32.000
flat angles C4'-P-C4' energy: -25.160
flat angles P-C4'-P energy: -7.375
tors. eta vs tors. theta energy: -9.914
Dist. restrs. and SS energy: 28.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -545.123348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.123348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.453484 (E_RNA)
where:
Base-Base interactions energy: -386.571
where: short stacking energy: -142.821
Base-Backbone interact. energy: -0.019
local terms energy: -170.863312
where:
bonds (distance) C4'-P energy: -35.232
bonds (distance) P-C4' energy: -35.877
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -26.753
tors. eta vs tors. theta energy: -42.411
Dist. restrs. and SS energy: 12.330 (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: 10
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -484.252944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.252944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.838688 (E_RNA)
where:
Base-Base interactions energy: -326.730
where: short stacking energy: -134.616
Base-Backbone interact. energy: -1.245
local terms energy: -171.863795
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -37.271
flat angles C4'-P-C4' energy: -35.113
flat angles P-C4'-P energy: -26.906
tors. eta vs tors. theta energy: -42.637
Dist. restrs. and SS energy: 15.586 (S_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: 412
Temperature: 1.000000
Total energy: -510.872560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.872560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.001540 (E_RNA)
where:
Base-Base interactions energy: -357.962
where: short stacking energy: -151.117
Base-Backbone interact. energy: -0.875
local terms energy: -160.164206
where:
bonds (distance) C4'-P energy: -30.666
bonds (distance) P-C4' energy: -37.080
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -22.359
tors. eta vs tors. theta energy: -38.628
Dist. restrs. and SS energy: 8.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 412
Temperature: 1.050000
Total energy: -441.843297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.843297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.455049 (E_RNA)
where:
Base-Base interactions energy: -302.769
where: short stacking energy: -124.555
Base-Backbone interact. energy: -0.754
local terms energy: -150.932477
where:
bonds (distance) C4'-P energy: -33.841
bonds (distance) P-C4' energy: -39.217
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -11.822
tors. eta vs tors. theta energy: -36.157
Dist. restrs. and SS energy: 12.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -434.741085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.741085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.294667 (E_RNA)
where:
Base-Base interactions energy: -300.162
where: short stacking energy: -129.828
Base-Backbone interact. energy: -1.444
local terms energy: -148.688583
where:
bonds (distance) C4'-P energy: -30.256
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -24.922
flat angles P-C4'-P energy: -21.125
tors. eta vs tors. theta energy: -38.253
Dist. restrs. and SS energy: 15.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -354.696888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.696888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.079661 (E_RNA)
where:
Base-Base interactions energy: -225.283
where: short stacking energy: -110.791
Base-Backbone interact. energy: -0.278
local terms energy: -144.518235
where:
bonds (distance) C4'-P energy: -24.875
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -32.316
flat angles P-C4'-P energy: -19.277
tors. eta vs tors. theta energy: -35.409
Dist. restrs. and SS energy: 15.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 412
Temperature: 1.200000
Total energy: -253.016879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.016879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.746093 (E_RNA)
where:
Base-Base interactions energy: -158.480
where: short stacking energy: -78.487
Base-Backbone interact. energy: -0.547
local terms energy: -107.279668
where:
bonds (distance) C4'-P energy: -31.505
bonds (distance) P-C4' energy: -14.175
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -9.547
Dist. restrs. and SS energy: 12.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -159.613737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.613737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.863533 (E_RNA)
where:
Base-Base interactions energy: -64.103
where: short stacking energy: -55.268
Base-Backbone interact. energy: -0.685
local terms energy: -105.075847
where:
bonds (distance) C4'-P energy: -27.131
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -23.143
flat angles P-C4'-P energy: -13.088
tors. eta vs tors. theta energy: -10.836
Dist. restrs. and SS energy: 10.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -194.031164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.031164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.151860 (E_RNA)
where:
Base-Base interactions energy: -110.544
where: short stacking energy: -57.167
Base-Backbone interact. energy: 1.828
local terms energy: -99.435270
where:
bonds (distance) C4'-P energy: -26.193
bonds (distance) P-C4' energy: -25.487
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -17.293
tors. eta vs tors. theta energy: -1.831
Dist. restrs. and SS energy: 14.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -171.265751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.265751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.875119 (E_RNA)
where:
Base-Base interactions energy: -88.879
where: short stacking energy: -63.729
Base-Backbone interact. energy: -1.582
local terms energy: -95.414153
where:
bonds (distance) C4'-P energy: -28.990
bonds (distance) P-C4' energy: -29.169
flat angles C4'-P-C4' energy: -17.749
flat angles P-C4'-P energy: -17.290
tors. eta vs tors. theta energy: -2.216
Dist. restrs. and SS energy: 14.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -535.181990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.181990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.765659 (E_RNA)
where:
Base-Base interactions energy: -389.058
where: short stacking energy: -136.939
Base-Backbone interact. energy: -1.909
local terms energy: -157.799467
where:
bonds (distance) C4'-P energy: -30.507
bonds (distance) P-C4' energy: -31.674
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -19.804
tors. eta vs tors. theta energy: -45.134
Dist. restrs. and SS energy: 13.584 (S_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: 413
Temperature: 0.950000
Total energy: -497.611536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.611536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.628223 (E_RNA)
where:
Base-Base interactions energy: -345.882
where: short stacking energy: -144.514
Base-Backbone interact. energy: 0.703
local terms energy: -164.449438
where:
bonds (distance) C4'-P energy: -30.254
bonds (distance) P-C4' energy: -34.393
flat angles C4'-P-C4' energy: -35.638
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -38.946
Dist. restrs. and SS energy: 12.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -469.851005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.851005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.745770 (E_RNA)
where:
Base-Base interactions energy: -325.324
where: short stacking energy: -131.755
Base-Backbone interact. energy: -0.172
local terms energy: -160.249500
where:
bonds (distance) C4'-P energy: -26.395
bonds (distance) P-C4' energy: -32.502
flat angles C4'-P-C4' energy: -35.972
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -40.533
Dist. restrs. and SS energy: 15.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -439.747407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.747407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.158465 (E_RNA)
where:
Base-Base interactions energy: -303.626
where: short stacking energy: -114.233
Base-Backbone interact. energy: -1.121
local terms energy: -156.411900
where:
bonds (distance) C4'-P energy: -32.194
bonds (distance) P-C4' energy: -38.351
flat angles C4'-P-C4' energy: -31.164
flat angles P-C4'-P energy: -20.018
tors. eta vs tors. theta energy: -34.684
Dist. restrs. and SS energy: 21.411 (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: 8
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -422.296343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.296343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.924268 (E_RNA)
where:
Base-Base interactions energy: -282.104
where: short stacking energy: -116.672
Base-Backbone interact. energy: -0.622
local terms energy: -149.198211
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -33.289
flat angles C4'-P-C4' energy: -34.602
flat angles P-C4'-P energy: -21.190
tors. eta vs tors. theta energy: -36.176
Dist. restrs. and SS energy: 9.628 (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: 5
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -271.613885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.613885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.482338 (E_RNA)
where:
Base-Base interactions energy: -172.075
where: short stacking energy: -80.917
Base-Backbone interact. energy: 0.161
local terms energy: -114.568429
where:
bonds (distance) C4'-P energy: -26.514
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -23.717
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -20.381
Dist. restrs. and SS energy: 14.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -344.644562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.644562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.624922 (E_RNA)
where:
Base-Base interactions energy: -228.952
where: short stacking energy: -86.789
Base-Backbone interact. energy: -0.769
local terms energy: -126.904078
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -36.352
flat angles C4'-P-C4' energy: -26.421
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -14.593
Dist. restrs. and SS energy: 11.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 413
Temperature: 1.250000
Total energy: -172.362983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.362983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.148815 (E_RNA)
where:
Base-Base interactions energy: -74.900
where: short stacking energy: -34.647
Base-Backbone interact. energy: 0.030
local terms energy: -113.279476
where:
bonds (distance) C4'-P energy: -34.668
bonds (distance) P-C4' energy: -30.077
flat angles C4'-P-C4' energy: -28.570
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -0.313
Dist. restrs. and SS energy: 15.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -162.465093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.465093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.904706 (E_RNA)
where:
Base-Base interactions energy: -79.205
where: short stacking energy: -46.824
Base-Backbone interact. energy: -0.565
local terms energy: -100.134368
where:
bonds (distance) C4'-P energy: -23.432
bonds (distance) P-C4' energy: -30.001
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -4.073
Dist. restrs. and SS energy: 17.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -134.628745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.628745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.319764 (E_RNA)
where:
Base-Base interactions energy: -50.899
where: short stacking energy: -29.686
Base-Backbone interact. energy: -1.734
local terms energy: -95.686940
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -33.432
flat angles C4'-P-C4' energy: -28.526
flat angles P-C4'-P energy: -16.639
tors. eta vs tors. theta energy: 14.259
Dist. restrs. and SS energy: 13.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -536.505515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.505515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.181432 (E_RNA)
where:
Base-Base interactions energy: -387.766
where: short stacking energy: -148.513
Base-Backbone interact. energy: -1.103
local terms energy: -160.313076
where:
bonds (distance) C4'-P energy: -34.475
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -33.830
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 12.676 (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: 414
Temperature: 0.950000
Total energy: -511.873173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.873173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.664161 (E_RNA)
where:
Base-Base interactions energy: -360.816
where: short stacking energy: -154.609
Base-Backbone interact. energy: -0.741
local terms energy: -160.107412
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -29.819
flat angles C4'-P-C4' energy: -33.090
flat angles P-C4'-P energy: -22.154
tors. eta vs tors. theta energy: -46.058
Dist. restrs. and SS energy: 9.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -458.952157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.952157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.113798 (E_RNA)
where:
Base-Base interactions energy: -302.449
where: short stacking energy: -115.682
Base-Backbone interact. energy: -0.201
local terms energy: -170.464213
where:
bonds (distance) C4'-P energy: -34.376
bonds (distance) P-C4' energy: -35.937
flat angles C4'-P-C4' energy: -32.564
flat angles P-C4'-P energy: -27.062
tors. eta vs tors. theta energy: -40.525
Dist. restrs. and SS energy: 14.162 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 414
Temperature: 1.050000
Total energy: -456.499304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.499304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.824496 (E_RNA)
where:
Base-Base interactions energy: -320.061
where: short stacking energy: -123.183
Base-Backbone interact. energy: -2.505
local terms energy: -149.392165
where:
bonds (distance) C4'-P energy: -28.404
bonds (distance) P-C4' energy: -35.131
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -30.615
Dist. restrs. and SS energy: 15.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -385.414154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.414154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.269870 (E_RNA)
where:
Base-Base interactions energy: -256.665
where: short stacking energy: -117.780
Base-Backbone interact. energy: -2.581
local terms energy: -138.024643
where:
bonds (distance) C4'-P energy: -25.785
bonds (distance) P-C4' energy: -26.698
flat angles C4'-P-C4' energy: -37.736
flat angles P-C4'-P energy: -18.113
tors. eta vs tors. theta energy: -29.693
Dist. restrs. and SS energy: 11.856 (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: 5
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -286.905378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.905378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.238451 (E_RNA)
where:
Base-Base interactions energy: -164.511
where: short stacking energy: -90.390
Base-Backbone interact. energy: -0.004
local terms energy: -137.911028
where:
bonds (distance) C4'-P energy: -35.039
bonds (distance) P-C4' energy: -36.212
flat angles C4'-P-C4' energy: -32.694
flat angles P-C4'-P energy: -12.215
tors. eta vs tors. theta energy: -21.751
Dist. restrs. and SS energy: 15.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -401.702384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.702384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.094186 (E_RNA)
where:
Base-Base interactions energy: -274.320
where: short stacking energy: -124.116
Base-Backbone interact. energy: -0.567
local terms energy: -144.206802
where:
bonds (distance) C4'-P energy: -30.381
bonds (distance) P-C4' energy: -37.051
flat angles C4'-P-C4' energy: -26.118
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -27.432
Dist. restrs. and SS energy: 17.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 414
Temperature: 1.250000
Total energy: -169.228705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.228705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.675452 (E_RNA)
where:
Base-Base interactions energy: -82.650
where: short stacking energy: -55.877
Base-Backbone interact. energy: -0.705
local terms energy: -100.320813
where:
bonds (distance) C4'-P energy: -20.413
bonds (distance) P-C4' energy: -30.763
flat angles C4'-P-C4' energy: -22.962
flat angles P-C4'-P energy: -20.683
tors. eta vs tors. theta energy: -5.500
Dist. restrs. and SS energy: 14.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 414
Temperature: 1.300000
Total energy: -140.803433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.803433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.126831 (E_RNA)
where:
Base-Base interactions energy: -58.461
where: short stacking energy: -44.084
Base-Backbone interact. energy: 0.273
local terms energy: -95.938107
where:
bonds (distance) C4'-P energy: -26.439
bonds (distance) P-C4' energy: -33.390
flat angles C4'-P-C4' energy: -18.184
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: 6.451
Dist. restrs. and SS energy: 13.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -138.009455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.009455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.750905 (E_RNA)
where:
Base-Base interactions energy: -45.535
where: short stacking energy: -36.264
Base-Backbone interact. energy: -0.068
local terms energy: -108.208649
where:
bonds (distance) C4'-P energy: -33.615
bonds (distance) P-C4' energy: -36.318
flat angles C4'-P-C4' energy: -24.165
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: 0.366
Dist. restrs. and SS energy: 13.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.061 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -538.652272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.652272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.402349 (E_RNA)
where:
Base-Base interactions energy: -390.421
where: short stacking energy: -155.369
Base-Backbone interact. energy: -1.199
local terms energy: -161.782202
where:
bonds (distance) C4'-P energy: -32.012
bonds (distance) P-C4' energy: -30.313
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -22.877
tors. eta vs tors. theta energy: -42.514
Dist. restrs. and SS energy: 14.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -496.172520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.172520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.108822 (E_RNA)
where:
Base-Base interactions energy: -335.812
where: short stacking energy: -139.759
Base-Backbone interact. energy: -1.549
local terms energy: -167.747564
where:
bonds (distance) C4'-P energy: -29.042
bonds (distance) P-C4' energy: -34.925
flat angles C4'-P-C4' energy: -37.049
flat angles P-C4'-P energy: -25.221
tors. eta vs tors. theta energy: -41.510
Dist. restrs. and SS energy: 8.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -460.364906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.364906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.263423 (E_RNA)
where:
Base-Base interactions energy: -312.542
where: short stacking energy: -132.029
Base-Backbone interact. energy: -0.254
local terms energy: -163.467397
where:
bonds (distance) C4'-P energy: -34.515
bonds (distance) P-C4' energy: -30.302
flat angles C4'-P-C4' energy: -36.836
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -38.145
Dist. restrs. and SS energy: 15.899 (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: 415
Temperature: 1.050000
Total energy: -459.587860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.587860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.078606 (E_RNA)
where:
Base-Base interactions energy: -317.859
where: short stacking energy: -127.092
Base-Backbone interact. energy: -1.382
local terms energy: -159.838045
where:
bonds (distance) C4'-P energy: -29.982
bonds (distance) P-C4' energy: -36.104
flat angles C4'-P-C4' energy: -35.114
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -36.772
Dist. restrs. and SS energy: 19.491 (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: 8
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -429.490356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.490356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.655794 (E_RNA)
where:
Base-Base interactions energy: -294.644
where: short stacking energy: -125.832
Base-Backbone interact. energy: -0.461
local terms energy: -151.550482
where:
bonds (distance) C4'-P energy: -34.343
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -35.007
flat angles P-C4'-P energy: -13.617
tors. eta vs tors. theta energy: -40.108
Dist. restrs. and SS energy: 17.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -365.930789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.930789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.855751 (E_RNA)
where:
Base-Base interactions energy: -245.134
where: short stacking energy: -99.282
Base-Backbone interact. energy: -0.727
local terms energy: -135.788041
where:
bonds (distance) C4'-P energy: -27.627
bonds (distance) P-C4' energy: -33.796
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -15.875
tors. eta vs tors. theta energy: -29.471
Dist. restrs. and SS energy: 14.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.793 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -237.344281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.344281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.617196 (E_RNA)
where:
Base-Base interactions energy: -145.229
where: short stacking energy: -64.211
Base-Backbone interact. energy: -0.749
local terms energy: -108.639237
where:
bonds (distance) C4'-P energy: -15.417
bonds (distance) P-C4' energy: -34.435
flat angles C4'-P-C4' energy: -27.968
flat angles P-C4'-P energy: -13.357
tors. eta vs tors. theta energy: -17.462
Dist. restrs. and SS energy: 17.273 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -213.672908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.672908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.844862 (E_RNA)
where:
Base-Base interactions energy: -100.658
where: short stacking energy: -63.535
Base-Backbone interact. energy: -0.582
local terms energy: -124.604644
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -35.128
flat angles C4'-P-C4' energy: -23.973
flat angles P-C4'-P energy: -19.755
tors. eta vs tors. theta energy: -13.799
Dist. restrs. and SS energy: 12.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -148.977484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.977484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.143712 (E_RNA)
where:
Base-Base interactions energy: -56.450
where: short stacking energy: -44.674
Base-Backbone interact. energy: -1.077
local terms energy: -103.616544
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -21.881
flat angles P-C4'-P energy: -14.598
tors. eta vs tors. theta energy: -7.070
Dist. restrs. and SS energy: 12.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -148.107248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.107248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.745038 (E_RNA)
where:
Base-Base interactions energy: -55.946
where: short stacking energy: -32.527
Base-Backbone interact. energy: -0.329
local terms energy: -109.166437
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -11.929
tors. eta vs tors. theta energy: -4.576
Dist. restrs. and SS energy: 16.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -512.243887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.243887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.591740 (E_RNA)
where:
Base-Base interactions energy: -366.011
where: short stacking energy: -130.338
Base-Backbone interact. energy: -1.000
local terms energy: -154.580695
where:
bonds (distance) C4'-P energy: -26.414
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -33.893
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -35.078
Dist. restrs. and SS energy: 9.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -518.782588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.782588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.893653 (E_RNA)
where:
Base-Base interactions energy: -368.563
where: short stacking energy: -137.506
Base-Backbone interact. energy: 1.758
local terms energy: -166.415461
where:
bonds (distance) C4'-P energy: -32.220
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -33.000
flat angles P-C4'-P energy: -25.544
tors. eta vs tors. theta energy: -45.402
Dist. restrs. and SS energy: 12.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.326 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -468.284090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.284090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.627923 (E_RNA)
where:
Base-Base interactions energy: -324.103
where: short stacking energy: -138.889
Base-Backbone interact. energy: -0.500
local terms energy: -161.024925
where:
bonds (distance) C4'-P energy: -36.202
bonds (distance) P-C4' energy: -35.597
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -20.209
tors. eta vs tors. theta energy: -36.244
Dist. restrs. and SS energy: 17.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -468.752341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.752341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.912722 (E_RNA)
where:
Base-Base interactions energy: -334.743
where: short stacking energy: -133.738
Base-Backbone interact. energy: -1.289
local terms energy: -147.612844
where:
bonds (distance) C4'-P energy: -25.816
bonds (distance) P-C4' energy: -32.613
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -20.318
tors. eta vs tors. theta energy: -40.051
Dist. restrs. and SS energy: 14.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.732 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -440.908619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.908619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.048305 (E_RNA)
where:
Base-Base interactions energy: -312.383
where: short stacking energy: -135.150
Base-Backbone interact. energy: -0.287
local terms energy: -140.117979
where:
bonds (distance) C4'-P energy: -22.331
bonds (distance) P-C4' energy: -29.608
flat angles C4'-P-C4' energy: -32.281
flat angles P-C4'-P energy: -18.877
tors. eta vs tors. theta energy: -37.022
Dist. restrs. and SS energy: 10.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.740 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -362.004445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.004445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.942667 (E_RNA)
where:
Base-Base interactions energy: -224.340
where: short stacking energy: -109.447
Base-Backbone interact. energy: -1.016
local terms energy: -150.873074
where:
bonds (distance) C4'-P energy: -28.261
bonds (distance) P-C4' energy: -35.611
flat angles C4'-P-C4' energy: -34.993
flat angles P-C4'-P energy: -14.559
tors. eta vs tors. theta energy: -37.448
Dist. restrs. and SS energy: 13.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -251.345530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.345530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.033355 (E_RNA)
where:
Base-Base interactions energy: -136.285
where: short stacking energy: -58.419
Base-Backbone interact. energy: -0.362
local terms energy: -125.440986
where:
bonds (distance) C4'-P energy: -30.728
bonds (distance) P-C4' energy: -36.351
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -10.323
Dist. restrs. and SS energy: 10.688 (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: 7
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -237.662496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.662496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.028730 (E_RNA)
where:
Base-Base interactions energy: -150.726
where: short stacking energy: -66.551
Base-Backbone interact. energy: -0.882
local terms energy: -97.420484
where:
bonds (distance) C4'-P energy: -16.224
bonds (distance) P-C4' energy: -27.604
flat angles C4'-P-C4' energy: -29.337
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -7.110
Dist. restrs. and SS energy: 11.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 416
Temperature: 1.300000
Total energy: -166.724168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.724168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.747445 (E_RNA)
where:
Base-Base interactions energy: -97.440
where: short stacking energy: -51.938
Base-Backbone interact. energy: 1.519
local terms energy: -90.825983
where:
bonds (distance) C4'-P energy: -17.620
bonds (distance) P-C4' energy: -29.995
flat angles C4'-P-C4' energy: -27.129
flat angles P-C4'-P energy: -8.314
tors. eta vs tors. theta energy: -7.768
Dist. restrs. and SS energy: 20.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -140.758435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.758435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.221139 (E_RNA)
where:
Base-Base interactions energy: -61.220
where: short stacking energy: -38.661
Base-Backbone interact. energy: -0.432
local terms energy: -94.569065
where:
bonds (distance) C4'-P energy: -24.480
bonds (distance) P-C4' energy: -34.741
flat angles C4'-P-C4' energy: -17.146
flat angles P-C4'-P energy: -21.865
tors. eta vs tors. theta energy: 3.663
Dist. restrs. and SS energy: 15.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -521.694273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.694273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.093927 (E_RNA)
where:
Base-Base interactions energy: -359.362
where: short stacking energy: -152.248
Base-Backbone interact. energy: -2.333
local terms energy: -166.398918
where:
bonds (distance) C4'-P energy: -33.655
bonds (distance) P-C4' energy: -34.901
flat angles C4'-P-C4' energy: -34.302
flat angles P-C4'-P energy: -24.057
tors. eta vs tors. theta energy: -39.483
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: 2, replica: 3
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -510.077745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.077745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.273284 (E_RNA)
where:
Base-Base interactions energy: -352.172
where: short stacking energy: -143.454
Base-Backbone interact. energy: -1.729
local terms energy: -168.371965
where:
bonds (distance) C4'-P energy: -35.521
bonds (distance) P-C4' energy: -33.081
flat angles C4'-P-C4' energy: -26.044
flat angles P-C4'-P energy: -24.974
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 12.196 (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: 10
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -458.592336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.592336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.310490 (E_RNA)
where:
Base-Base interactions energy: -309.901
where: short stacking energy: -130.351
Base-Backbone interact. energy: 1.454
local terms energy: -163.862726
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -37.632
flat angles C4'-P-C4' energy: -38.902
flat angles P-C4'-P energy: -23.124
tors. eta vs tors. theta energy: -37.034
Dist. restrs. and SS energy: 13.718 (S_DIST_RNA)
chem. 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: 1.050000
Total energy: -461.279277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.279277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.629771 (E_RNA)
where:
Base-Base interactions energy: -328.641
where: short stacking energy: -134.106
Base-Backbone interact. energy: -0.168
local terms energy: -151.061301
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -39.537
flat angles P-C4'-P energy: -18.484
tors. eta vs tors. theta energy: -39.463
Dist. restrs. and SS energy: 18.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -448.367525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.367525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.501283 (E_RNA)
where:
Base-Base interactions energy: -315.348
where: short stacking energy: -130.649
Base-Backbone interact. energy: 0.247
local terms energy: -142.399968
where:
bonds (distance) C4'-P energy: -32.365
bonds (distance) P-C4' energy: -27.816
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -31.894
Dist. restrs. and SS energy: 9.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -334.768248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.768248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.825082 (E_RNA)
where:
Base-Base interactions energy: -208.818
where: short stacking energy: -92.774
Base-Backbone interact. energy: -0.318
local terms energy: -131.689023
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -26.349
flat angles C4'-P-C4' energy: -22.073
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -26.006
Dist. restrs. and SS energy: 6.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -272.829295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.829295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.314028 (E_RNA)
where:
Base-Base interactions energy: -171.647
where: short stacking energy: -76.730
Base-Backbone interact. energy: -1.658
local terms energy: -110.009289
where:
bonds (distance) C4'-P energy: -24.798
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -27.175
flat angles P-C4'-P energy: -11.076
tors. eta vs tors. theta energy: -21.063
Dist. restrs. and SS energy: 10.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -237.784802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.784802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.848911 (E_RNA)
where:
Base-Base interactions energy: -140.891
where: short stacking energy: -78.495
Base-Backbone interact. energy: -0.819
local terms energy: -107.139191
where:
bonds (distance) C4'-P energy: -32.591
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -20.465
flat angles P-C4'-P energy: -12.713
tors. eta vs tors. theta energy: -16.972
Dist. restrs. and SS energy: 11.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 417
Temperature: 1.300000
Total energy: -163.453722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.453722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.364789 (E_RNA)
where:
Base-Base interactions energy: -69.498
where: short stacking energy: -41.893
Base-Backbone interact. energy: -2.100
local terms energy: -104.009614
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -29.866
flat angles C4'-P-C4' energy: -27.980
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: -0.911
Dist. restrs. and SS energy: 9.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -153.341316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.341316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.931957 (E_RNA)
where:
Base-Base interactions energy: -95.349
where: short stacking energy: -43.160
Base-Backbone interact. energy: 1.757
local terms energy: -80.340735
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -15.503
flat angles P-C4'-P energy: -8.881
tors. eta vs tors. theta energy: 3.062
Dist. restrs. and SS energy: 20.591 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -526.067864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.067864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.595207 (E_RNA)
where:
Base-Base interactions energy: -371.304
where: short stacking energy: -139.625
Base-Backbone interact. energy: -1.496
local terms energy: -165.795346
where:
bonds (distance) C4'-P energy: -32.495
bonds (distance) P-C4' energy: -35.331
flat angles C4'-P-C4' energy: -23.721
flat angles P-C4'-P energy: -27.482
tors. eta vs tors. theta energy: -46.766
Dist. restrs. and SS energy: 12.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -500.280635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.280635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.217635 (E_RNA)
where:
Base-Base interactions energy: -341.319
where: short stacking energy: -135.556
Base-Backbone interact. energy: -1.137
local terms energy: -166.761682
where:
bonds (distance) C4'-P energy: -37.782
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -36.975
flat angles P-C4'-P energy: -25.408
tors. eta vs tors. theta energy: -39.829
Dist. restrs. and SS energy: 8.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -463.801902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.801902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.453978 (E_RNA)
where:
Base-Base interactions energy: -324.667
where: short stacking energy: -135.081
Base-Backbone interact. energy: -0.165
local terms energy: -155.622521
where:
bonds (distance) C4'-P energy: -31.988
bonds (distance) P-C4' energy: -27.474
flat angles C4'-P-C4' energy: -32.814
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -40.649
Dist. restrs. and SS energy: 16.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -447.156118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.156118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.567711 (E_RNA)
where:
Base-Base interactions energy: -306.833
where: short stacking energy: -107.152
Base-Backbone interact. energy: -1.044
local terms energy: -158.690612
where:
bonds (distance) C4'-P energy: -36.041
bonds (distance) P-C4' energy: -29.323
flat angles C4'-P-C4' energy: -31.223
flat angles P-C4'-P energy: -22.515
tors. eta vs tors. theta energy: -39.589
Dist. restrs. and SS energy: 19.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -438.916834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.916834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.005770 (E_RNA)
where:
Base-Base interactions energy: -298.977
where: short stacking energy: -129.700
Base-Backbone interact. energy: -1.507
local terms energy: -149.521439
where:
bonds (distance) C4'-P energy: -27.516
bonds (distance) P-C4' energy: -32.967
flat angles C4'-P-C4' energy: -29.941
flat angles P-C4'-P energy: -20.945
tors. eta vs tors. theta energy: -38.153
Dist. restrs. and SS energy: 11.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -354.000908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.000908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.181139 (E_RNA)
where:
Base-Base interactions energy: -235.130
where: short stacking energy: -102.018
Base-Backbone interact. energy: 0.310
local terms energy: -133.360949
where:
bonds (distance) C4'-P energy: -30.835
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -27.121
flat angles P-C4'-P energy: -27.390
tors. eta vs tors. theta energy: -20.905
Dist. restrs. and SS energy: 14.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -248.522922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.522922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.415904 (E_RNA)
where:
Base-Base interactions energy: -153.800
where: short stacking energy: -82.853
Base-Backbone interact. energy: -0.330
local terms energy: -117.286207
where:
bonds (distance) C4'-P energy: -28.279
bonds (distance) P-C4' energy: -27.161
flat angles C4'-P-C4' energy: -24.891
flat angles P-C4'-P energy: -12.906
tors. eta vs tors. theta energy: -24.049
Dist. restrs. and SS energy: 22.893 (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: 5
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -203.499491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.499491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.082468 (E_RNA)
where:
Base-Base interactions energy: -122.002
where: short stacking energy: -65.732
Base-Backbone interact. energy: -2.396
local terms energy: -93.685198
where:
bonds (distance) C4'-P energy: -27.762
bonds (distance) P-C4' energy: -21.687
flat angles C4'-P-C4' energy: -25.585
flat angles P-C4'-P energy: -9.436
tors. eta vs tors. theta energy: -9.216
Dist. restrs. and SS energy: 14.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -179.867288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.867288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.301040 (E_RNA)
where:
Base-Base interactions energy: -93.217
where: short stacking energy: -43.151
Base-Backbone interact. energy: -0.386
local terms energy: -102.697634
where:
bonds (distance) C4'-P energy: -20.223
bonds (distance) P-C4' energy: -30.891
flat angles C4'-P-C4' energy: -35.232
flat angles P-C4'-P energy: -16.615
tors. eta vs tors. theta energy: 0.264
Dist. restrs. and SS energy: 16.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 418
Temperature: 1.350000
Total energy: -139.830488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.830488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.207574 (E_RNA)
where:
Base-Base interactions energy: -49.774
where: short stacking energy: -25.172
Base-Backbone interact. energy: -1.253
local terms energy: -103.181264
where:
bonds (distance) C4'-P energy: -31.063
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -30.943
flat angles P-C4'-P energy: -14.419
tors. eta vs tors. theta energy: 6.045
Dist. restrs. and SS energy: 14.377 (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: 3
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -525.752961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.752961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.666998 (E_RNA)
where:
Base-Base interactions energy: -377.051
where: short stacking energy: -140.078
Base-Backbone interact. energy: -1.239
local terms energy: -158.376791
where:
bonds (distance) C4'-P energy: -34.953
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -26.110
flat angles P-C4'-P energy: -20.784
tors. eta vs tors. theta energy: -44.885
Dist. restrs. and SS energy: 10.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -510.496024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.496024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.701680 (E_RNA)
where:
Base-Base interactions energy: -354.988
where: short stacking energy: -137.742
Base-Backbone interact. energy: -2.277
local terms energy: -160.436294
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -31.297
flat angles C4'-P-C4' energy: -38.595
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -40.879
Dist. restrs. and SS energy: 7.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -461.889493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.889493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.143211 (E_RNA)
where:
Base-Base interactions energy: -307.458
where: short stacking energy: -140.341
Base-Backbone interact. energy: -0.319
local terms energy: -172.366312
where:
bonds (distance) C4'-P energy: -32.660
bonds (distance) P-C4' energy: -35.236
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -25.974
tors. eta vs tors. theta energy: -42.734
Dist. restrs. and SS energy: 18.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 419
Temperature: 1.050000
Total energy: -443.690528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.690528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.536114 (E_RNA)
where:
Base-Base interactions energy: -310.259
where: short stacking energy: -130.782
Base-Backbone interact. energy: 3.673
local terms energy: -150.949821
where:
bonds (distance) C4'-P energy: -31.801
bonds (distance) P-C4' energy: -27.780
flat angles C4'-P-C4' energy: -35.348
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: -37.499
Dist. restrs. and SS energy: 13.846 (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: 2
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -404.382880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.382880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.264902 (E_RNA)
where:
Base-Base interactions energy: -277.803
where: short stacking energy: -103.551
Base-Backbone interact. energy: -2.210
local terms energy: -141.251966
where:
bonds (distance) C4'-P energy: -30.311
bonds (distance) P-C4' energy: -34.671
flat angles C4'-P-C4' energy: -31.962
flat angles P-C4'-P energy: -14.377
tors. eta vs tors. theta energy: -29.931
Dist. restrs. and SS energy: 16.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -376.201861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.201861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.119922 (E_RNA)
where:
Base-Base interactions energy: -242.191
where: short stacking energy: -104.410
Base-Backbone interact. energy: -0.810
local terms energy: -143.119284
where:
bonds (distance) C4'-P energy: -30.773
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -32.147
flat angles P-C4'-P energy: -18.465
tors. eta vs tors. theta energy: -28.724
Dist. restrs. and SS energy: 9.918 (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: 7
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -270.171278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.171278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.051847 (E_RNA)
where:
Base-Base interactions energy: -152.401
where: short stacking energy: -76.104
Base-Backbone interact. energy: -0.195
local terms energy: -133.455835
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -37.511
flat angles C4'-P-C4' energy: -33.633
flat angles P-C4'-P energy: -21.923
tors. eta vs tors. theta energy: -16.928
Dist. restrs. and SS energy: 15.881 (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: 5
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -160.304555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.304555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.182621 (E_RNA)
where:
Base-Base interactions energy: -61.796
where: short stacking energy: -45.015
Base-Backbone interact. energy: -0.542
local terms energy: -111.844598
where:
bonds (distance) C4'-P energy: -33.215
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -24.348
flat angles P-C4'-P energy: -18.870
tors. eta vs tors. theta energy: -3.678
Dist. restrs. and SS energy: 13.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -181.451677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.451677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.665211 (E_RNA)
where:
Base-Base interactions energy: -83.880
where: short stacking energy: -47.898
Base-Backbone interact. energy: -1.157
local terms energy: -104.628231
where:
bonds (distance) C4'-P energy: -20.565
bonds (distance) P-C4' energy: -33.211
flat angles C4'-P-C4' energy: -25.556
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -7.659
Dist. restrs. and SS energy: 8.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -133.298050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.298050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.930891 (E_RNA)
where:
Base-Base interactions energy: -64.061
where: short stacking energy: -39.250
Base-Backbone interact. energy: -1.567
local terms energy: -84.302446
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -20.976
flat angles C4'-P-C4' energy: -27.066
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: 10.508
Dist. restrs. and SS energy: 16.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -513.106460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.106460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.290268 (E_RNA)
where:
Base-Base interactions energy: -367.556
where: short stacking energy: -151.514
Base-Backbone interact. energy: 0.070
local terms energy: -155.804299
where:
bonds (distance) C4'-P energy: -29.341
bonds (distance) P-C4' energy: -33.467
flat angles C4'-P-C4' energy: -34.275
flat angles P-C4'-P energy: -21.200
tors. eta vs tors. theta energy: -37.522
Dist. restrs. and SS energy: 10.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -522.174098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.174098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.067442 (E_RNA)
where:
Base-Base interactions energy: -373.809
where: short stacking energy: -135.359
Base-Backbone interact. energy: -1.589
local terms energy: -157.669775
where:
bonds (distance) C4'-P energy: -34.322
bonds (distance) P-C4' energy: -27.646
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -42.746
Dist. restrs. and SS energy: 10.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 420
Temperature: 1.000000
Total energy: -456.617156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.617156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.705848 (E_RNA)
where:
Base-Base interactions energy: -323.287
where: short stacking energy: -132.085
Base-Backbone interact. energy: -0.684
local terms energy: -149.734558
where:
bonds (distance) C4'-P energy: -31.440
bonds (distance) P-C4' energy: -34.993
flat angles C4'-P-C4' energy: -32.196
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: -39.638
Dist. restrs. and SS energy: 17.089 (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: 8
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -444.158402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.158402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.683157 (E_RNA)
where:
Base-Base interactions energy: -301.694
where: short stacking energy: -130.857
Base-Backbone interact. energy: -0.437
local terms energy: -152.552030
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -24.156
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -21.961
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 10.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -419.460212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.460212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.525091 (E_RNA)
where:
Base-Base interactions energy: -293.545
where: short stacking energy: -116.580
Base-Backbone interact. energy: -0.650
local terms energy: -140.329743
where:
bonds (distance) C4'-P energy: -28.284
bonds (distance) P-C4' energy: -22.387
flat angles C4'-P-C4' energy: -35.061
flat angles P-C4'-P energy: -20.470
tors. eta vs tors. theta energy: -34.128
Dist. restrs. and SS energy: 15.065 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -338.266868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.266868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.334763 (E_RNA)
where:
Base-Base interactions energy: -209.642
where: short stacking energy: -93.433
Base-Backbone interact. energy: -0.124
local terms energy: -139.568354
where:
bonds (distance) C4'-P energy: -32.325
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -30.685
flat angles P-C4'-P energy: -21.764
tors. eta vs tors. theta energy: -27.506
Dist. restrs. and SS energy: 11.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -266.357459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.357459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.582553 (E_RNA)
where:
Base-Base interactions energy: -149.269
where: short stacking energy: -73.426
Base-Backbone interact. energy: -1.652
local terms energy: -136.661899
where:
bonds (distance) C4'-P energy: -28.726
bonds (distance) P-C4' energy: -35.711
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -20.456
tors. eta vs tors. theta energy: -17.525
Dist. restrs. and SS energy: 21.225 (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: 5
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -162.228004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.228004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.900128 (E_RNA)
where:
Base-Base interactions energy: -69.947
where: short stacking energy: -49.182
Base-Backbone interact. energy: -1.314
local terms energy: -104.639513
where:
bonds (distance) C4'-P energy: -33.689
bonds (distance) P-C4' energy: -35.864
flat angles C4'-P-C4' energy: -29.170
flat angles P-C4'-P energy: -10.073
tors. eta vs tors. theta energy: 4.157
Dist. restrs. and SS energy: 13.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 420
Temperature: 1.300000
Total energy: -190.548975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.548975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.278188 (E_RNA)
where:
Base-Base interactions energy: -109.144
where: short stacking energy: -49.873
Base-Backbone interact. energy: -3.390
local terms energy: -95.744443
where:
bonds (distance) C4'-P energy: -30.153
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -26.308
flat angles P-C4'-P energy: -14.369
tors. eta vs tors. theta energy: 2.562
Dist. restrs. and SS energy: 17.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 420
Temperature: 1.350000
Total energy: -145.439782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.439782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.111967 (E_RNA)
where:
Base-Base interactions energy: -63.223
where: short stacking energy: -50.376
Base-Backbone interact. energy: 0.773
local terms energy: -100.662349
where:
bonds (distance) C4'-P energy: -27.060
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -23.919
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -2.576
Dist. restrs. and SS energy: 17.672 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -506.684965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.684965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.521599 (E_RNA)
where:
Base-Base interactions energy: -353.151
where: short stacking energy: -136.243
Base-Backbone interact. energy: -0.775
local terms energy: -161.596150
where:
bonds (distance) C4'-P energy: -35.839
bonds (distance) P-C4' energy: -34.042
flat angles C4'-P-C4' energy: -34.322
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: -40.551
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: 2, replica: 3
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -512.564498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.564498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.371390 (E_RNA)
where:
Base-Base interactions energy: -360.419
where: short stacking energy: -127.774
Base-Backbone interact. energy: -2.229
local terms energy: -161.723407
where:
bonds (distance) C4'-P energy: -32.927
bonds (distance) P-C4' energy: -35.707
flat angles C4'-P-C4' energy: -31.798
flat angles P-C4'-P energy: -21.924
tors. eta vs tors. theta energy: -39.367
Dist. restrs. and SS energy: 11.807 (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: 10
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -461.154277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.154277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.732374 (E_RNA)
where:
Base-Base interactions energy: -322.019
where: short stacking energy: -146.983
Base-Backbone interact. energy: -0.419
local terms energy: -156.294356
where:
bonds (distance) C4'-P energy: -27.032
bonds (distance) P-C4' energy: -29.788
flat angles C4'-P-C4' energy: -35.978
flat angles P-C4'-P energy: -17.121
tors. eta vs tors. theta energy: -46.374
Dist. restrs. and SS energy: 17.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -419.069489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.069489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.456823 (E_RNA)
where:
Base-Base interactions energy: -291.310
where: short stacking energy: -107.812
Base-Backbone interact. energy: -0.267
local terms energy: -144.718518
where:
bonds (distance) C4'-P energy: -25.199
bonds (distance) P-C4' energy: -34.486
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -16.863
tors. eta vs tors. theta energy: -34.901
Dist. restrs. and SS energy: 15.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.839 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -415.134324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.134324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.634772 (E_RNA)
where:
Base-Base interactions energy: -279.398
where: short stacking energy: -114.919
Base-Backbone interact. energy: -1.231
local terms energy: -145.006557
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -31.879
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -18.552
tors. eta vs tors. theta energy: -34.557
Dist. restrs. and SS energy: 10.500 (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: 9
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -343.934824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.934824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.411870 (E_RNA)
where:
Base-Base interactions energy: -234.358
where: short stacking energy: -91.197
Base-Backbone interact. energy: -0.367
local terms energy: -127.686780
where:
bonds (distance) C4'-P energy: -22.307
bonds (distance) P-C4' energy: -30.878
flat angles C4'-P-C4' energy: -29.191
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -26.054
Dist. restrs. and SS energy: 18.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -221.735698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.735698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.383689 (E_RNA)
where:
Base-Base interactions energy: -112.567
where: short stacking energy: -62.021
Base-Backbone interact. energy: -0.433
local terms energy: -116.383257
where:
bonds (distance) C4'-P energy: -26.262
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -31.096
flat angles P-C4'-P energy: -18.682
tors. eta vs tors. theta energy: -10.984
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: 4
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -212.414212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.414212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.779924 (E_RNA)
where:
Base-Base interactions energy: -119.055
where: short stacking energy: -47.119
Base-Backbone interact. energy: 1.971
local terms energy: -110.695499
where:
bonds (distance) C4'-P energy: -26.853
bonds (distance) P-C4' energy: -34.232
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -15.250
tors. eta vs tors. theta energy: -7.990
Dist. restrs. and SS energy: 15.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 421
Temperature: 1.300000
Total energy: -157.590120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.590120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.425612 (E_RNA)
where:
Base-Base interactions energy: -82.448
where: short stacking energy: -47.391
Base-Backbone interact. energy: -0.985
local terms energy: -90.993212
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -25.262
flat angles P-C4'-P energy: -11.347
tors. eta vs tors. theta energy: 3.505
Dist. restrs. and SS energy: 16.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 421
Temperature: 1.350000
Total energy: -133.437803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.437803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.612226 (E_RNA)
where:
Base-Base interactions energy: -44.980
where: short stacking energy: -30.609
Base-Backbone interact. energy: 1.867
local terms energy: -100.499711
where:
bonds (distance) C4'-P energy: -31.678
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -20.705
flat angles P-C4'-P energy: -14.425
tors. eta vs tors. theta energy: -2.486
Dist. restrs. and SS energy: 10.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -535.432076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.432076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.540803 (E_RNA)
where:
Base-Base interactions energy: -379.164
where: short stacking energy: -137.866
Base-Backbone interact. energy: -1.702
local terms energy: -164.674234
where:
bonds (distance) C4'-P energy: -32.038
bonds (distance) P-C4' energy: -33.080
flat angles C4'-P-C4' energy: -35.162
flat angles P-C4'-P energy: -27.280
tors. eta vs tors. theta energy: -37.114
Dist. restrs. and SS energy: 10.109 (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: 1
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -499.893495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.893495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.956404 (E_RNA)
where:
Base-Base interactions energy: -344.924
where: short stacking energy: -133.649
Base-Backbone interact. energy: -2.488
local terms energy: -161.543892
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -38.074
flat angles C4'-P-C4' energy: -37.226
flat angles P-C4'-P energy: -23.578
tors. eta vs tors. theta energy: -35.360
Dist. restrs. and SS energy: 9.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -433.572894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.572894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.221731 (E_RNA)
where:
Base-Base interactions energy: -298.092
where: short stacking energy: -130.428
Base-Backbone interact. energy: -0.746
local terms energy: -155.382779
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -36.621
flat angles C4'-P-C4' energy: -30.147
flat angles P-C4'-P energy: -22.754
tors. eta vs tors. theta energy: -37.306
Dist. restrs. and SS energy: 20.649 (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: 422
Temperature: 1.050000
Total energy: -436.244273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.244273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.528448 (E_RNA)
where:
Base-Base interactions energy: -288.395
where: short stacking energy: -118.560
Base-Backbone interact. energy: 0.586
local terms energy: -165.719699
where:
bonds (distance) C4'-P energy: -33.988
bonds (distance) P-C4' energy: -34.403
flat angles C4'-P-C4' energy: -37.201
flat angles P-C4'-P energy: -21.812
tors. eta vs tors. theta energy: -38.316
Dist. restrs. and SS energy: 17.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -442.404323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.404323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.807597 (E_RNA)
where:
Base-Base interactions energy: -282.236
where: short stacking energy: -127.730
Base-Backbone interact. energy: -1.899
local terms energy: -167.672230
where:
bonds (distance) C4'-P energy: -37.344
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -38.053
flat angles P-C4'-P energy: -21.569
tors. eta vs tors. theta energy: -39.623
Dist. restrs. and SS energy: 9.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -313.051107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.051107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.390775 (E_RNA)
where:
Base-Base interactions energy: -210.693
where: short stacking energy: -87.235
Base-Backbone interact. energy: -0.931
local terms energy: -115.766860
where:
bonds (distance) C4'-P energy: -30.464
bonds (distance) P-C4' energy: -22.160
flat angles C4'-P-C4' energy: -23.030
flat angles P-C4'-P energy: -18.189
tors. eta vs tors. theta energy: -21.925
Dist. restrs. and SS energy: 14.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -240.421283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.421283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.840262 (E_RNA)
where:
Base-Base interactions energy: -149.924
where: short stacking energy: -81.281
Base-Backbone interact. energy: 1.368
local terms energy: -109.284011
where:
bonds (distance) C4'-P energy: -23.134
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -22.556
flat angles P-C4'-P energy: -18.235
tors. eta vs tors. theta energy: -15.947
Dist. restrs. and SS energy: 17.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -242.782143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.782143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.000034 (E_RNA)
where:
Base-Base interactions energy: -141.199
where: short stacking energy: -82.810
Base-Backbone interact. energy: -0.473
local terms energy: -111.328306
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -25.301
flat angles C4'-P-C4' energy: -22.467
flat angles P-C4'-P energy: -19.524
tors. eta vs tors. theta energy: -16.045
Dist. restrs. and SS energy: 10.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -152.438140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.438140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.134024 (E_RNA)
where:
Base-Base interactions energy: -66.939
where: short stacking energy: -58.696
Base-Backbone interact. energy: 0.412
local terms energy: -106.606921
where:
bonds (distance) C4'-P energy: -24.792
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -29.454
flat angles P-C4'-P energy: -15.058
tors. eta vs tors. theta energy: -6.033
Dist. restrs. and SS energy: 20.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 422
Temperature: 1.350000
Total energy: -131.861209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.861209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.038265 (E_RNA)
where:
Base-Base interactions energy: -61.256
where: short stacking energy: -41.877
Base-Backbone interact. energy: 1.615
local terms energy: -90.397080
where:
bonds (distance) C4'-P energy: -28.377
bonds (distance) P-C4' energy: -29.188
flat angles C4'-P-C4' energy: -20.605
flat angles P-C4'-P energy: -14.258
tors. eta vs tors. theta energy: 2.030
Dist. restrs. and SS energy: 18.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -531.482297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.482297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.837659 (E_RNA)
where:
Base-Base interactions energy: -395.109
where: short stacking energy: -140.557
Base-Backbone interact. energy: -1.832
local terms energy: -148.895815
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -40.370
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: 2, replica: 1
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -498.687374 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.687374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.643085 (E_RNA)
where:
Base-Base interactions energy: -348.622
where: short stacking energy: -140.720
Base-Backbone interact. energy: -0.901
local terms energy: -158.120723
where:
bonds (distance) C4'-P energy: -32.629
bonds (distance) P-C4' energy: -29.344
flat angles C4'-P-C4' energy: -33.035
flat angles P-C4'-P energy: -21.036
tors. eta vs tors. theta energy: -42.076
Dist. restrs. and SS energy: 8.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -450.028734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.028734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.879520 (E_RNA)
where:
Base-Base interactions energy: -303.053
where: short stacking energy: -135.417
Base-Backbone interact. energy: 0.936
local terms energy: -166.762009
where:
bonds (distance) C4'-P energy: -30.709
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -35.862
flat angles P-C4'-P energy: -25.997
tors. eta vs tors. theta energy: -41.621
Dist. restrs. and SS energy: 18.851 (S_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: 423
Temperature: 1.050000
Total energy: -451.985462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.985462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.076423 (E_RNA)
where:
Base-Base interactions energy: -309.386
where: short stacking energy: -127.991
Base-Backbone interact. energy: -1.090
local terms energy: -153.600566
where:
bonds (distance) C4'-P energy: -26.838
bonds (distance) P-C4' energy: -34.453
flat angles C4'-P-C4' energy: -35.493
flat angles P-C4'-P energy: -16.792
tors. eta vs tors. theta energy: -40.024
Dist. restrs. and SS energy: 12.091 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -420.198400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.198400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.783492 (E_RNA)
where:
Base-Base interactions energy: -285.439
where: short stacking energy: -113.843
Base-Backbone interact. energy: -0.746
local terms energy: -156.598671
where:
bonds (distance) C4'-P energy: -23.875
bonds (distance) P-C4' energy: -34.638
flat angles C4'-P-C4' energy: -35.328
flat angles P-C4'-P energy: -27.119
tors. eta vs tors. theta energy: -35.639
Dist. restrs. and SS energy: 22.585 (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: 9
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -316.924772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.924772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.625502 (E_RNA)
where:
Base-Base interactions energy: -207.533
where: short stacking energy: -98.381
Base-Backbone interact. energy: -1.225
local terms energy: -127.868063
where:
bonds (distance) C4'-P energy: -28.387
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -30.432
flat angles P-C4'-P energy: -17.714
tors. eta vs tors. theta energy: -18.529
Dist. restrs. and SS energy: 19.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -266.332330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.332330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.225612 (E_RNA)
where:
Base-Base interactions energy: -153.786
where: short stacking energy: -70.673
Base-Backbone interact. energy: 1.400
local terms energy: -131.838948
where:
bonds (distance) C4'-P energy: -33.268
bonds (distance) P-C4' energy: -34.607
flat angles C4'-P-C4' energy: -30.782
flat angles P-C4'-P energy: -22.215
tors. eta vs tors. theta energy: -10.967
Dist. restrs. and SS energy: 17.893 (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: 7
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -234.371610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.371610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.144736 (E_RNA)
where:
Base-Base interactions energy: -140.213
where: short stacking energy: -63.869
Base-Backbone interact. energy: -0.166
local terms energy: -102.764740
where:
bonds (distance) C4'-P energy: -24.549
bonds (distance) P-C4' energy: -32.451
flat angles C4'-P-C4' energy: -22.184
flat angles P-C4'-P energy: -12.397
tors. eta vs tors. theta energy: -11.184
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: 9, replica: 6
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -156.359495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.359495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.538540 (E_RNA)
where:
Base-Base interactions energy: -80.283
where: short stacking energy: -45.150
Base-Backbone interact. energy: 3.305
local terms energy: -98.560236
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -32.310
flat angles C4'-P-C4' energy: -23.340
flat angles P-C4'-P energy: -19.595
tors. eta vs tors. theta energy: -0.031
Dist. restrs. and SS energy: 19.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 423
Temperature: 1.350000
Total energy: -133.302020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.302020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.982785 (E_RNA)
where:
Base-Base interactions energy: -76.154
where: short stacking energy: -46.022
Base-Backbone interact. energy: -0.909
local terms energy: -69.919805
where:
bonds (distance) C4'-P energy: -15.505
bonds (distance) P-C4' energy: -21.588
flat angles C4'-P-C4' energy: -33.575
flat angles P-C4'-P energy: -6.060
tors. eta vs tors. theta energy: 6.808
Dist. restrs. and SS energy: 13.681 (S_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: 424
Temperature: 0.900000
Total energy: -527.897788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.897788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.633497 (E_RNA)
where:
Base-Base interactions energy: -376.379
where: short stacking energy: -158.204
Base-Backbone interact. energy: -0.568
local terms energy: -159.686206
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -33.543
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -41.960
Dist. restrs. and SS energy: 8.736 (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: 3
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -528.825066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.825066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.177347 (E_RNA)
where:
Base-Base interactions energy: -372.820
where: short stacking energy: -131.856
Base-Backbone interact. energy: -0.594
local terms energy: -168.224656
where:
bonds (distance) C4'-P energy: -36.033
bonds (distance) P-C4' energy: -34.378
flat angles C4'-P-C4' energy: -33.664
flat angles P-C4'-P energy: -25.651
tors. eta vs tors. theta energy: -38.499
Dist. restrs. and SS energy: 12.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 424
Temperature: 1.000000
Total energy: -463.684159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.684159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.551867 (E_RNA)
where:
Base-Base interactions energy: -325.746
where: short stacking energy: -137.221
Base-Backbone interact. energy: -0.179
local terms energy: -153.627311
where:
bonds (distance) C4'-P energy: -28.082
bonds (distance) P-C4' energy: -27.194
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -25.624
tors. eta vs tors. theta energy: -40.882
Dist. restrs. and SS energy: 15.868 (S_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: 424
Temperature: 1.050000
Total energy: -438.247459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.247459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.723728 (E_RNA)
where:
Base-Base interactions energy: -300.762
where: short stacking energy: -114.329
Base-Backbone interact. energy: 0.133
local terms energy: -149.095288
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -24.089
tors. eta vs tors. theta energy: -28.443
Dist. restrs. and SS energy: 11.476 (S_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: 424
Temperature: 1.100000
Total energy: -418.904494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.904494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.334621 (E_RNA)
where:
Base-Base interactions energy: -290.769
where: short stacking energy: -113.128
Base-Backbone interact. energy: -0.469
local terms energy: -144.096941
where:
bonds (distance) C4'-P energy: -33.044
bonds (distance) P-C4' energy: -30.251
flat angles C4'-P-C4' energy: -26.403
flat angles P-C4'-P energy: -24.443
tors. eta vs tors. theta energy: -29.956
Dist. restrs. and SS energy: 16.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -333.678957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.678957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.807629 (E_RNA)
where:
Base-Base interactions energy: -223.096
where: short stacking energy: -82.152
Base-Backbone interact. energy: -1.716
local terms energy: -130.996235
where:
bonds (distance) C4'-P energy: -35.589
bonds (distance) P-C4' energy: -32.795
flat angles C4'-P-C4' energy: -29.772
flat angles P-C4'-P energy: -15.071
tors. eta vs tors. theta energy: -17.768
Dist. restrs. and SS energy: 22.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -246.401314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.401314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.509699 (E_RNA)
where:
Base-Base interactions energy: -138.514
where: short stacking energy: -80.194
Base-Backbone interact. energy: -1.206
local terms energy: -120.789701
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -35.874
flat angles C4'-P-C4' energy: -25.505
flat angles P-C4'-P energy: -22.229
tors. eta vs tors. theta energy: -11.987
Dist. restrs. and SS energy: 14.108 (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: 7
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -210.318490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.318490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.744562 (E_RNA)
where:
Base-Base interactions energy: -119.827
where: short stacking energy: -66.981
Base-Backbone interact. energy: 2.128
local terms energy: -108.045179
where:
bonds (distance) C4'-P energy: -30.385
bonds (distance) P-C4' energy: -19.756
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -19.596
tors. eta vs tors. theta energy: -7.521
Dist. restrs. and SS energy: 15.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 424
Temperature: 1.300000
Total energy: -160.833869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.833869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.165354 (E_RNA)
where:
Base-Base interactions energy: -83.131
where: short stacking energy: -48.228
Base-Backbone interact. energy: -1.026
local terms energy: -93.008570
where:
bonds (distance) C4'-P energy: -32.252
bonds (distance) P-C4' energy: -30.110
flat angles C4'-P-C4' energy: -19.705
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: -1.055
Dist. restrs. and SS energy: 16.331 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -157.976969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.976969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.917319 (E_RNA)
where:
Base-Base interactions energy: -75.706
where: short stacking energy: -34.465
Base-Backbone interact. energy: -2.323
local terms energy: -92.888757
where:
bonds (distance) C4'-P energy: -24.398
bonds (distance) P-C4' energy: -23.185
flat angles C4'-P-C4' energy: -28.308
flat angles P-C4'-P energy: -12.258
tors. eta vs tors. theta energy: -4.740
Dist. restrs. and SS energy: 12.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -509.516860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.516860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.248211 (E_RNA)
where:
Base-Base interactions energy: -360.658
where: short stacking energy: -148.960
Base-Backbone interact. energy: -0.238
local terms energy: -156.351905
where:
bonds (distance) C4'-P energy: -23.343
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -38.427
flat angles P-C4'-P energy: -19.589
tors. eta vs tors. theta energy: -41.869
Dist. restrs. and SS energy: 7.731 (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: 3
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -514.990830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.990830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.558945 (E_RNA)
where:
Base-Base interactions energy: -392.066
where: short stacking energy: -131.118
Base-Backbone interact. energy: -0.005
local terms energy: -135.487155
where:
bonds (distance) C4'-P energy: -25.013
bonds (distance) P-C4' energy: -20.051
flat angles C4'-P-C4' energy: -33.748
flat angles P-C4'-P energy: -22.609
tors. eta vs tors. theta energy: -34.066
Dist. restrs. and SS energy: 12.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -460.779042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.779042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.181486 (E_RNA)
where:
Base-Base interactions energy: -317.676
where: short stacking energy: -136.083
Base-Backbone interact. energy: -0.743
local terms energy: -156.762229
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -34.284
flat angles C4'-P-C4' energy: -35.306
flat angles P-C4'-P energy: -15.859
tors. eta vs tors. theta energy: -44.480
Dist. restrs. and SS energy: 14.402 (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: 2
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -414.544186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.544186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.330559 (E_RNA)
where:
Base-Base interactions energy: -274.360
where: short stacking energy: -122.730
Base-Backbone interact. energy: 1.394
local terms energy: -160.364036
where:
bonds (distance) C4'-P energy: -32.103
bonds (distance) P-C4' energy: -32.724
flat angles C4'-P-C4' energy: -33.084
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -39.556
Dist. restrs. and SS energy: 18.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -436.277985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.277985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.030018 (E_RNA)
where:
Base-Base interactions energy: -305.676
where: short stacking energy: -116.311
Base-Backbone interact. energy: 1.483
local terms energy: -141.837131
where:
bonds (distance) C4'-P energy: -34.554
bonds (distance) P-C4' energy: -32.455
flat angles C4'-P-C4' energy: -28.738
flat angles P-C4'-P energy: -15.007
tors. eta vs tors. theta energy: -31.084
Dist. restrs. and SS energy: 9.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -300.386510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.386510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.957630 (E_RNA)
where:
Base-Base interactions energy: -191.762
where: short stacking energy: -77.542
Base-Backbone interact. energy: -0.364
local terms energy: -129.832097
where:
bonds (distance) C4'-P energy: -23.158
bonds (distance) P-C4' energy: -35.620
flat angles C4'-P-C4' energy: -34.589
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -14.869
Dist. restrs. and SS energy: 21.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -223.768174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.768174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.038198 (E_RNA)
where:
Base-Base interactions energy: -132.615
where: short stacking energy: -79.071
Base-Backbone interact. energy: -0.198
local terms energy: -112.224873
where:
bonds (distance) C4'-P energy: -24.684
bonds (distance) P-C4' energy: -39.282
flat angles C4'-P-C4' energy: -28.465
flat angles P-C4'-P energy: -10.822
tors. eta vs tors. theta energy: -8.971
Dist. restrs. and SS energy: 21.270 (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: 5
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -208.524230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.524230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.277004 (E_RNA)
where:
Base-Base interactions energy: -121.865
where: short stacking energy: -72.025
Base-Backbone interact. energy: -0.378
local terms energy: -106.033950
where:
bonds (distance) C4'-P energy: -26.535
bonds (distance) P-C4' energy: -20.616
flat angles C4'-P-C4' energy: -22.070
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -15.879
Dist. restrs. and SS energy: 19.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -175.778955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.778955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.193452 (E_RNA)
where:
Base-Base interactions energy: -84.457
where: short stacking energy: -50.685
Base-Backbone interact. energy: -1.241
local terms energy: -108.496078
where:
bonds (distance) C4'-P energy: -29.458
bonds (distance) P-C4' energy: -34.389
flat angles C4'-P-C4' energy: -26.150
flat angles P-C4'-P energy: -12.340
tors. eta vs tors. theta energy: -6.160
Dist. restrs. and SS energy: 18.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -137.751022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.751022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.128299 (E_RNA)
where:
Base-Base interactions energy: -57.001
where: short stacking energy: -29.130
Base-Backbone interact. energy: 2.400
local terms energy: -98.527747
where:
bonds (distance) C4'-P energy: -25.391
bonds (distance) P-C4' energy: -35.618
flat angles C4'-P-C4' energy: -26.694
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: 3.703
Dist. restrs. and SS energy: 15.377 (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: 3
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -536.911831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.911831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.993101 (E_RNA)
where:
Base-Base interactions energy: -388.298
where: short stacking energy: -142.136
Base-Backbone interact. energy: -2.644
local terms energy: -159.050786
where:
bonds (distance) C4'-P energy: -35.619
bonds (distance) P-C4' energy: -30.539
flat angles C4'-P-C4' energy: -31.226
flat angles P-C4'-P energy: -20.963
tors. eta vs tors. theta energy: -40.704
Dist. restrs. and SS energy: 13.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -512.787627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.787627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.834740 (E_RNA)
where:
Base-Base interactions energy: -343.957
where: short stacking energy: -158.420
Base-Backbone interact. energy: -0.758
local terms energy: -177.119816
where:
bonds (distance) C4'-P energy: -33.194
bonds (distance) P-C4' energy: -36.575
flat angles C4'-P-C4' energy: -38.808
flat angles P-C4'-P energy: -25.696
tors. eta vs tors. theta energy: -42.848
Dist. restrs. and SS energy: 9.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -463.399314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.399314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.031062 (E_RNA)
where:
Base-Base interactions energy: -313.842
where: short stacking energy: -134.589
Base-Backbone interact. energy: -0.911
local terms energy: -163.277919
where:
bonds (distance) C4'-P energy: -31.627
bonds (distance) P-C4' energy: -33.638
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -22.629
tors. eta vs tors. theta energy: -41.772
Dist. restrs. and SS energy: 14.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -423.319298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.319298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.533224 (E_RNA)
where:
Base-Base interactions energy: -295.892
where: short stacking energy: -123.160
Base-Backbone interact. energy: -0.415
local terms energy: -145.225993
where:
bonds (distance) C4'-P energy: -27.652
bonds (distance) P-C4' energy: -33.916
flat angles C4'-P-C4' energy: -28.933
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -34.721
Dist. restrs. and SS energy: 18.214 (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: 8
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -433.690602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.690602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.419095 (E_RNA)
where:
Base-Base interactions energy: -290.659
where: short stacking energy: -125.695
Base-Backbone interact. energy: 2.790
local terms energy: -157.549967
where:
bonds (distance) C4'-P energy: -37.243
bonds (distance) P-C4' energy: -30.881
flat angles C4'-P-C4' energy: -27.053
flat angles P-C4'-P energy: -22.468
tors. eta vs tors. theta energy: -39.906
Dist. restrs. and SS energy: 11.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -330.702787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.702787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.663489 (E_RNA)
where:
Base-Base interactions energy: -215.890
where: short stacking energy: -98.132
Base-Backbone interact. energy: -0.340
local terms energy: -133.432914
where:
bonds (distance) C4'-P energy: -31.059
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -33.050
flat angles P-C4'-P energy: -11.687
tors. eta vs tors. theta energy: -25.586
Dist. restrs. and SS energy: 18.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -278.741617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.741617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.702736 (E_RNA)
where:
Base-Base interactions energy: -176.632
where: short stacking energy: -72.383
Base-Backbone interact. energy: -0.472
local terms energy: -119.599197
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -29.586
flat angles C4'-P-C4' energy: -27.794
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -13.648
Dist. restrs. and SS energy: 17.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -196.731348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.731348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.407670 (E_RNA)
where:
Base-Base interactions energy: -110.516
where: short stacking energy: -55.388
Base-Backbone interact. energy: -1.052
local terms energy: -104.840361
where:
bonds (distance) C4'-P energy: -25.174
bonds (distance) P-C4' energy: -28.560
flat angles C4'-P-C4' energy: -31.286
flat angles P-C4'-P energy: -16.293
tors. eta vs tors. theta energy: -3.527
Dist. restrs. and SS energy: 19.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -161.462267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.462267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.679727 (E_RNA)
where:
Base-Base interactions energy: -78.340
where: short stacking energy: -50.343
Base-Backbone interact. energy: 0.360
local terms energy: -102.699762
where:
bonds (distance) C4'-P energy: -33.629
bonds (distance) P-C4' energy: -24.643
flat angles C4'-P-C4' energy: -24.795
flat angles P-C4'-P energy: -17.236
tors. eta vs tors. theta energy: -2.397
Dist. restrs. and SS energy: 19.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 426
Temperature: 1.350000
Total energy: -127.323557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.323557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.425704 (E_RNA)
where:
Base-Base interactions energy: -43.058
where: short stacking energy: -28.023
Base-Backbone interact. energy: -0.017
local terms energy: -99.350503
where:
bonds (distance) C4'-P energy: -30.807
bonds (distance) P-C4' energy: -27.551
flat angles C4'-P-C4' energy: -29.025
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: 7.603
Dist. restrs. and SS energy: 15.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -529.665700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.665700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.460596 (E_RNA)
where:
Base-Base interactions energy: -374.784
where: short stacking energy: -141.388
Base-Backbone interact. energy: -0.574
local terms energy: -168.102744
where:
bonds (distance) C4'-P energy: -38.258
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -36.196
flat angles P-C4'-P energy: -23.122
tors. eta vs tors. theta energy: -41.704
Dist. restrs. and SS energy: 13.795 (S_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: 427
Temperature: 0.950000
Total energy: -508.338962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.338962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.792870 (E_RNA)
where:
Base-Base interactions energy: -359.808
where: short stacking energy: -143.162
Base-Backbone interact. energy: -1.130
local terms energy: -158.855611
where:
bonds (distance) C4'-P energy: -34.270
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -33.279
flat angles P-C4'-P energy: -18.289
tors. eta vs tors. theta energy: -40.603
Dist. restrs. and SS energy: 11.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -471.936720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.936720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.633138 (E_RNA)
where:
Base-Base interactions energy: -321.393
where: short stacking energy: -146.807
Base-Backbone interact. energy: 1.220
local terms energy: -167.460948
where:
bonds (distance) C4'-P energy: -35.482
bonds (distance) P-C4' energy: -27.173
flat angles C4'-P-C4' energy: -41.680
flat angles P-C4'-P energy: -18.080
tors. eta vs tors. theta energy: -45.047
Dist. restrs. and SS energy: 15.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -438.950042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.950042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.767077 (E_RNA)
where:
Base-Base interactions energy: -303.613
where: short stacking energy: -120.649
Base-Backbone interact. energy: -0.905
local terms energy: -143.249019
where:
bonds (distance) C4'-P energy: -27.848
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -19.611
tors. eta vs tors. theta energy: -32.692
Dist. restrs. and SS energy: 8.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -426.820163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.820163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.039545 (E_RNA)
where:
Base-Base interactions energy: -295.193
where: short stacking energy: -117.245
Base-Backbone interact. energy: -0.612
local terms energy: -145.234286
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -23.664
flat angles C4'-P-C4' energy: -35.005
flat angles P-C4'-P energy: -22.314
tors. eta vs tors. theta energy: -34.391
Dist. restrs. and SS energy: 14.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 427
Temperature: 1.150000
Total energy: -280.913386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.913386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.130485 (E_RNA)
where:
Base-Base interactions energy: -168.239
where: short stacking energy: -81.328
Base-Backbone interact. energy: -1.880
local terms energy: -127.011768
where:
bonds (distance) C4'-P energy: -25.436
bonds (distance) P-C4' energy: -34.929
flat angles C4'-P-C4' energy: -33.259
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -14.131
Dist. restrs. and SS energy: 16.217 (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: 9
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -310.417666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.417666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.254826 (E_RNA)
where:
Base-Base interactions energy: -199.988
where: short stacking energy: -94.506
Base-Backbone interact. energy: -0.641
local terms energy: -128.625439
where:
bonds (distance) C4'-P energy: -24.773
bonds (distance) P-C4' energy: -30.678
flat angles C4'-P-C4' energy: -28.891
flat angles P-C4'-P energy: -21.293
tors. eta vs tors. theta energy: -22.990
Dist. restrs. and SS energy: 18.837 (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: 4
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -179.748529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.748529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.204116 (E_RNA)
where:
Base-Base interactions energy: -88.747
where: short stacking energy: -55.285
Base-Backbone interact. energy: -0.829
local terms energy: -114.628426
where:
bonds (distance) C4'-P energy: -23.522
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -12.388
Dist. restrs. and SS energy: 24.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -148.994983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.994983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.476705 (E_RNA)
where:
Base-Base interactions energy: -66.723
where: short stacking energy: -43.426
Base-Backbone interact. energy: -2.455
local terms energy: -98.298383
where:
bonds (distance) C4'-P energy: -25.099
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: 1.172
Dist. restrs. and SS energy: 18.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -158.430154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.430154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.186774 (E_RNA)
where:
Base-Base interactions energy: -98.991
where: short stacking energy: -43.445
Base-Backbone interact. energy: -1.966
local terms energy: -73.229562
where:
bonds (distance) C4'-P energy: -16.882
bonds (distance) P-C4' energy: -22.519
flat angles C4'-P-C4' energy: -26.994
flat angles P-C4'-P energy: -9.892
tors. eta vs tors. theta energy: 3.056
Dist. restrs. and SS energy: 15.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -540.195381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.195381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.387321 (E_RNA)
where:
Base-Base interactions energy: -375.584
where: short stacking energy: -148.711
Base-Backbone interact. energy: -2.845
local terms energy: -175.957566
where:
bonds (distance) C4'-P energy: -35.730
bonds (distance) P-C4' energy: -32.962
flat angles C4'-P-C4' energy: -35.041
flat angles P-C4'-P energy: -29.164
tors. eta vs tors. theta energy: -43.061
Dist. restrs. and SS energy: 14.192 (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: 1
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -496.743666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.743666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.603146 (E_RNA)
where:
Base-Base interactions energy: -345.558
where: short stacking energy: -136.346
Base-Backbone interact. energy: -0.116
local terms energy: -162.928942
where:
bonds (distance) C4'-P energy: -30.245
bonds (distance) P-C4' energy: -34.230
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -25.218
tors. eta vs tors. theta energy: -39.063
Dist. restrs. and SS energy: 11.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -457.521448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.521448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.967764 (E_RNA)
where:
Base-Base interactions energy: -319.256
where: short stacking energy: -132.038
Base-Backbone interact. energy: -0.586
local terms energy: -149.125514
where:
bonds (distance) C4'-P energy: -35.916
bonds (distance) P-C4' energy: -31.007
flat angles C4'-P-C4' energy: -36.906
flat angles P-C4'-P energy: -14.575
tors. eta vs tors. theta energy: -30.721
Dist. restrs. and SS energy: 11.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -463.127980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.127980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.077036 (E_RNA)
where:
Base-Base interactions energy: -305.812
where: short stacking energy: -128.401
Base-Backbone interact. energy: -0.887
local terms energy: -171.378146
where:
bonds (distance) C4'-P energy: -30.374
bonds (distance) P-C4' energy: -36.477
flat angles C4'-P-C4' energy: -38.901
flat angles P-C4'-P energy: -23.742
tors. eta vs tors. theta energy: -41.883
Dist. restrs. and SS energy: 14.949 (S_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: 428
Temperature: 1.100000
Total energy: -403.821178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.821178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.648477 (E_RNA)
where:
Base-Base interactions energy: -275.372
where: short stacking energy: -103.089
Base-Backbone interact. energy: -1.681
local terms energy: -141.595197
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -30.683
flat angles C4'-P-C4' energy: -32.491
flat angles P-C4'-P energy: -18.367
tors. eta vs tors. theta energy: -31.688
Dist. restrs. and SS energy: 14.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -317.241676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.241676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.767697 (E_RNA)
where:
Base-Base interactions energy: -201.956
where: short stacking energy: -110.854
Base-Backbone interact. energy: 0.140
local terms energy: -133.951565
where:
bonds (distance) C4'-P energy: -26.692
bonds (distance) P-C4' energy: -31.321
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -23.523
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: 7, replica: 9
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -289.239481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.239481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.950182 (E_RNA)
where:
Base-Base interactions energy: -187.688
where: short stacking energy: -79.370
Base-Backbone interact. energy: -2.027
local terms energy: -117.235295
where:
bonds (distance) C4'-P energy: -24.497
bonds (distance) P-C4' energy: -27.052
flat angles C4'-P-C4' energy: -33.269
flat angles P-C4'-P energy: -15.008
tors. eta vs tors. theta energy: -17.409
Dist. restrs. and SS energy: 17.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -196.867025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.867025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.684554 (E_RNA)
where:
Base-Base interactions energy: -99.080
where: short stacking energy: -58.176
Base-Backbone interact. energy: -0.373
local terms energy: -112.231651
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -31.741
flat angles C4'-P-C4' energy: -23.870
flat angles P-C4'-P energy: -20.432
tors. eta vs tors. theta energy: -7.141
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: 9, replica: 7
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -146.074022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.074022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.619346 (E_RNA)
where:
Base-Base interactions energy: -61.659
where: short stacking energy: -48.995
Base-Backbone interact. energy: -1.651
local terms energy: -104.309036
where:
bonds (distance) C4'-P energy: -29.199
bonds (distance) P-C4' energy: -31.893
flat angles C4'-P-C4' energy: -29.435
flat angles P-C4'-P energy: -12.888
tors. eta vs tors. theta energy: -0.894
Dist. restrs. and SS energy: 21.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -146.533569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.533569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.496032 (E_RNA)
where:
Base-Base interactions energy: -60.255
where: short stacking energy: -49.474
Base-Backbone interact. energy: -1.034
local terms energy: -105.207097
where:
bonds (distance) C4'-P energy: -24.427
bonds (distance) P-C4' energy: -31.691
flat angles C4'-P-C4' energy: -27.837
flat angles P-C4'-P energy: -17.616
tors. eta vs tors. theta energy: -3.636
Dist. restrs. and SS energy: 19.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -544.553832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.553832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.969071 (E_RNA)
where:
Base-Base interactions energy: -377.385
where: short stacking energy: -155.439
Base-Backbone interact. energy: -1.756
local terms energy: -178.828571
where:
bonds (distance) C4'-P energy: -26.930
bonds (distance) P-C4' energy: -35.738
flat angles C4'-P-C4' energy: -38.560
flat angles P-C4'-P energy: -28.725
tors. eta vs tors. theta energy: -48.876
Dist. restrs. and SS energy: 13.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 429
Temperature: 0.950000
Total energy: -507.542414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.542414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.222215 (E_RNA)
where:
Base-Base interactions energy: -357.009
where: short stacking energy: -139.043
Base-Backbone interact. energy: 1.296
local terms energy: -160.508946
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -34.871
flat angles C4'-P-C4' energy: -37.229
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: -38.040
Dist. restrs. and SS energy: 8.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 429
Temperature: 1.000000
Total energy: -473.597619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.597619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.715935 (E_RNA)
where:
Base-Base interactions energy: -314.973
where: short stacking energy: -120.340
Base-Backbone interact. energy: -2.018
local terms energy: -165.725090
where:
bonds (distance) C4'-P energy: -31.048
bonds (distance) P-C4' energy: -41.933
flat angles C4'-P-C4' energy: -33.317
flat angles P-C4'-P energy: -26.619
tors. eta vs tors. theta energy: -32.807
Dist. restrs. and SS energy: 9.118 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -440.786098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.786098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.061684 (E_RNA)
where:
Base-Base interactions energy: -296.587
where: short stacking energy: -134.503
Base-Backbone interact. energy: -0.407
local terms energy: -162.067360
where:
bonds (distance) C4'-P energy: -35.155
bonds (distance) P-C4' energy: -33.536
flat angles C4'-P-C4' energy: -30.318
flat angles P-C4'-P energy: -20.070
tors. eta vs tors. theta energy: -42.989
Dist. restrs. and SS energy: 18.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -408.541440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.541440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.370056 (E_RNA)
where:
Base-Base interactions energy: -290.012
where: short stacking energy: -110.725
Base-Backbone interact. energy: 0.634
local terms energy: -132.991502
where:
bonds (distance) C4'-P energy: -29.515
bonds (distance) P-C4' energy: -30.985
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -24.947
tors. eta vs tors. theta energy: -22.382
Dist. restrs. and SS energy: 13.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -329.453019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.453019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.620358 (E_RNA)
where:
Base-Base interactions energy: -207.707
where: short stacking energy: -88.806
Base-Backbone interact. energy: -0.918
local terms energy: -138.276877
where:
bonds (distance) C4'-P energy: -30.201
bonds (distance) P-C4' energy: -30.746
flat angles C4'-P-C4' energy: -28.602
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -25.576
Dist. restrs. and SS energy: 17.167 (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: 9
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -304.269817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.269817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.233481 (E_RNA)
where:
Base-Base interactions energy: -183.064
where: short stacking energy: -82.585
Base-Backbone interact. energy: -1.598
local terms energy: -136.571873
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -38.282
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -21.497
Dist. restrs. and SS energy: 16.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -156.080440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.080440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.175162 (E_RNA)
where:
Base-Base interactions energy: -55.059
where: short stacking energy: -42.350
Base-Backbone interact. energy: -1.274
local terms energy: -114.841560
where:
bonds (distance) C4'-P energy: -31.526
bonds (distance) P-C4' energy: -38.132
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -18.338
tors. eta vs tors. theta energy: 3.513
Dist. restrs. and SS energy: 15.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -154.736627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.736627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.890152 (E_RNA)
where:
Base-Base interactions energy: -70.487
where: short stacking energy: -47.733
Base-Backbone interact. energy: -1.391
local terms energy: -98.012381
where:
bonds (distance) C4'-P energy: -28.393
bonds (distance) P-C4' energy: -26.664
flat angles C4'-P-C4' energy: -31.733
flat angles P-C4'-P energy: -11.807
tors. eta vs tors. theta energy: 0.584
Dist. restrs. and SS energy: 15.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 429
Temperature: 1.350000
Total energy: -123.048755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.048755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.271265 (E_RNA)
where:
Base-Base interactions energy: -50.216
where: short stacking energy: -36.009
Base-Backbone interact. energy: 2.756
local terms energy: -89.811310
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -32.254
flat angles C4'-P-C4' energy: -19.331
flat angles P-C4'-P energy: -15.941
tors. eta vs tors. theta energy: 6.194
Dist. restrs. and SS energy: 14.223 (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: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -528.972730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.972730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.817092 (E_RNA)
where:
Base-Base interactions energy: -369.737
where: short stacking energy: -141.207
Base-Backbone interact. energy: -1.601
local terms energy: -170.478778
where:
bonds (distance) C4'-P energy: -37.900
bonds (distance) P-C4' energy: -34.989
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -24.810
tors. eta vs tors. theta energy: -39.261
Dist. restrs. and SS energy: 12.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -539.745502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.745502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.986294 (E_RNA)
where:
Base-Base interactions energy: -376.063
where: short stacking energy: -142.224
Base-Backbone interact. energy: -1.231
local terms energy: -173.692387
where:
bonds (distance) C4'-P energy: -34.501
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -36.841
flat angles P-C4'-P energy: -26.087
tors. eta vs tors. theta energy: -47.060
Dist. restrs. and SS energy: 11.241 (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: 8
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -472.512903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.512903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.799412 (E_RNA)
where:
Base-Base interactions energy: -333.646
where: short stacking energy: -135.184
Base-Backbone interact. energy: -0.777
local terms energy: -149.375710
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -32.055
flat angles C4'-P-C4' energy: -34.243
flat angles P-C4'-P energy: -24.717
tors. eta vs tors. theta energy: -34.344
Dist. restrs. and SS energy: 11.287 (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: 10
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -438.993189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.993189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.742283 (E_RNA)
where:
Base-Base interactions energy: -296.938
where: short stacking energy: -129.442
Base-Backbone interact. energy: -0.485
local terms energy: -159.318736
where:
bonds (distance) C4'-P energy: -31.832
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -34.544
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -40.490
Dist. restrs. and SS energy: 17.749 (S_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: 430
Temperature: 1.100000
Total energy: -322.582629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.582629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.974008 (E_RNA)
where:
Base-Base interactions energy: -192.447
where: short stacking energy: -99.333
Base-Backbone interact. energy: -0.495
local terms energy: -146.032239
where:
bonds (distance) C4'-P energy: -30.560
bonds (distance) P-C4' energy: -34.494
flat angles C4'-P-C4' energy: -33.210
flat angles P-C4'-P energy: -16.663
tors. eta vs tors. theta energy: -31.106
Dist. restrs. and SS energy: 16.391 (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: 2
=====================================
Write number: 430
Temperature: 1.150000
Total energy: -379.783407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.783407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.470048 (E_RNA)
where:
Base-Base interactions energy: -258.095
where: short stacking energy: -113.992
Base-Backbone interact. energy: 1.306
local terms energy: -137.681016
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -30.339
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -27.943
Dist. restrs. and SS energy: 14.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -315.848718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.848718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.715382 (E_RNA)
where:
Base-Base interactions energy: -198.972
where: short stacking energy: -96.759
Base-Backbone interact. energy: -1.037
local terms energy: -128.706618
where:
bonds (distance) C4'-P energy: -23.386
bonds (distance) P-C4' energy: -25.168
flat angles C4'-P-C4' energy: -32.521
flat angles P-C4'-P energy: -24.372
tors. eta vs tors. theta energy: -23.260
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: 8, replica: 4
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -168.807152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.807152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.636859 (E_RNA)
where:
Base-Base interactions energy: -61.742
where: short stacking energy: -45.437
Base-Backbone interact. energy: -2.126
local terms energy: -117.768671
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -34.044
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -17.094
tors. eta vs tors. theta energy: -4.255
Dist. restrs. and SS energy: 12.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 430
Temperature: 1.300000
Total energy: -157.830829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.830829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.790336 (E_RNA)
where:
Base-Base interactions energy: -83.952
where: short stacking energy: -39.506
Base-Backbone interact. energy: 0.397
local terms energy: -92.235265
where:
bonds (distance) C4'-P energy: -26.767
bonds (distance) P-C4' energy: -22.031
flat angles C4'-P-C4' energy: -24.242
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: 0.639
Dist. restrs. and SS energy: 17.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -140.543863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.543863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.841372 (E_RNA)
where:
Base-Base interactions energy: -56.090
where: short stacking energy: -43.181
Base-Backbone interact. energy: -1.174
local terms energy: -97.577590
where:
bonds (distance) C4'-P energy: -29.048
bonds (distance) P-C4' energy: -36.651
flat angles C4'-P-C4' energy: -22.258
flat angles P-C4'-P energy: -14.570
tors. eta vs tors. theta energy: 4.950
Dist. restrs. and SS energy: 14.298 (S_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: 431
Temperature: 0.900000
Total energy: -505.106980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.106980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.430609 (E_RNA)
where:
Base-Base interactions energy: -351.592
where: short stacking energy: -147.256
Base-Backbone interact. energy: -1.564
local terms energy: -162.274443
where:
bonds (distance) C4'-P energy: -34.523
bonds (distance) P-C4' energy: -28.366
flat angles C4'-P-C4' energy: -39.220
flat angles P-C4'-P energy: -19.248
tors. eta vs tors. theta energy: -40.917
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: 2, replica: 3
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -501.821607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.821607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.992264 (E_RNA)
where:
Base-Base interactions energy: -354.667
where: short stacking energy: -142.329
Base-Backbone interact. energy: -1.109
local terms energy: -159.215947
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -36.941
flat angles C4'-P-C4' energy: -32.348
flat angles P-C4'-P energy: -26.205
tors. eta vs tors. theta energy: -42.068
Dist. restrs. and SS energy: 13.171 (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: 8
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -453.841902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.841902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.254181 (E_RNA)
where:
Base-Base interactions energy: -303.652
where: short stacking energy: -122.108
Base-Backbone interact. energy: -1.976
local terms energy: -159.626833
where:
bonds (distance) C4'-P energy: -31.515
bonds (distance) P-C4' energy: -31.225
flat angles C4'-P-C4' energy: -34.345
flat angles P-C4'-P energy: -26.995
tors. eta vs tors. theta energy: -35.547
Dist. restrs. and SS energy: 11.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -447.193876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.193876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.675777 (E_RNA)
where:
Base-Base interactions energy: -308.729
where: short stacking energy: -128.766
Base-Backbone interact. energy: -0.878
local terms energy: -153.068923
where:
bonds (distance) C4'-P energy: -30.306
bonds (distance) P-C4' energy: -32.648
flat angles C4'-P-C4' energy: -29.515
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -35.154
Dist. restrs. and SS energy: 15.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 431
Temperature: 1.100000
Total energy: -330.248485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.248485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.520488 (E_RNA)
where:
Base-Base interactions energy: -201.356
where: short stacking energy: -98.840
Base-Backbone interact. energy: -0.428
local terms energy: -142.736364
where:
bonds (distance) C4'-P energy: -29.549
bonds (distance) P-C4' energy: -30.207
flat angles C4'-P-C4' energy: -34.613
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -26.052
Dist. restrs. and SS energy: 14.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -388.069357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.069357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.682401 (E_RNA)
where:
Base-Base interactions energy: -266.866
where: short stacking energy: -105.527
Base-Backbone interact. energy: 0.461
local terms energy: -140.277717
where:
bonds (distance) C4'-P energy: -27.870
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -23.093
tors. eta vs tors. theta energy: -25.963
Dist. restrs. and SS energy: 18.613 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -291.055346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.055346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.612542 (E_RNA)
where:
Base-Base interactions energy: -189.600
where: short stacking energy: -78.906
Base-Backbone interact. energy: 1.251
local terms energy: -116.263690
where:
bonds (distance) C4'-P energy: -27.881
bonds (distance) P-C4' energy: -24.471
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -19.583
tors. eta vs tors. theta energy: -17.287
Dist. restrs. and SS energy: 13.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -200.236690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.236690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.684619 (E_RNA)
where:
Base-Base interactions energy: -96.539
where: short stacking energy: -48.980
Base-Backbone interact. energy: -0.075
local terms energy: -113.070452
where:
bonds (distance) C4'-P energy: -27.116
bonds (distance) P-C4' energy: -39.901
flat angles C4'-P-C4' energy: -19.962
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -10.542
Dist. restrs. and SS energy: 9.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 431
Temperature: 1.300000
Total energy: -169.471050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.471050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.561097 (E_RNA)
where:
Base-Base interactions energy: -82.445
where: short stacking energy: -55.223
Base-Backbone interact. energy: 1.339
local terms energy: -96.455287
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -20.024
flat angles C4'-P-C4' energy: -27.511
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -3.755
Dist. restrs. and SS energy: 8.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 431
Temperature: 1.350000
Total energy: -183.436481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.436481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.481427 (E_RNA)
where:
Base-Base interactions energy: -90.948
where: short stacking energy: -71.460
Base-Backbone interact. energy: 1.046
local terms energy: -108.872772
where:
bonds (distance) C4'-P energy: -30.890
bonds (distance) P-C4' energy: -26.089
flat angles C4'-P-C4' energy: -24.042
flat angles P-C4'-P energy: -17.230
tors. eta vs tors. theta energy: -10.622
Dist. restrs. and SS energy: 15.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -527.746956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.746956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.150130 (E_RNA)
where:
Base-Base interactions energy: -376.979
where: short stacking energy: -126.460
Base-Backbone interact. energy: -1.711
local terms energy: -159.460110
where:
bonds (distance) C4'-P energy: -33.060
bonds (distance) P-C4' energy: -29.020
flat angles C4'-P-C4' energy: -32.603
flat angles P-C4'-P energy: -25.446
tors. eta vs tors. theta energy: -39.332
Dist. restrs. and SS energy: 10.403 (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: 1
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -509.124219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.124219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.159712 (E_RNA)
where:
Base-Base interactions energy: -354.786
where: short stacking energy: -140.007
Base-Backbone interact. energy: -0.671
local terms energy: -166.702556
where:
bonds (distance) C4'-P energy: -35.427
bonds (distance) P-C4' energy: -32.329
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -40.696
Dist. restrs. and SS energy: 13.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 432
Temperature: 1.000000
Total energy: -458.978997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.978997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.865136 (E_RNA)
where:
Base-Base interactions energy: -310.049
where: short stacking energy: -137.268
Base-Backbone interact. energy: -0.063
local terms energy: -166.752812
where:
bonds (distance) C4'-P energy: -28.821
bonds (distance) P-C4' energy: -31.666
flat angles C4'-P-C4' energy: -35.958
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -45.807
Dist. restrs. and SS energy: 17.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -449.558191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.558191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.591285 (E_RNA)
where:
Base-Base interactions energy: -308.232
where: short stacking energy: -120.722
Base-Backbone interact. energy: 0.067
local terms energy: -151.426715
where:
bonds (distance) C4'-P energy: -32.191
bonds (distance) P-C4' energy: -29.542
flat angles C4'-P-C4' energy: -32.645
flat angles P-C4'-P energy: -22.469
tors. eta vs tors. theta energy: -34.580
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: 5, replica: 2
=====================================
Write number: 432
Temperature: 1.100000
Total energy: -405.599772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.599772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.570033 (E_RNA)
where:
Base-Base interactions energy: -284.159
where: short stacking energy: -118.224
Base-Backbone interact. energy: -0.844
local terms energy: -138.566543
where:
bonds (distance) C4'-P energy: -33.839
bonds (distance) P-C4' energy: -26.992
flat angles C4'-P-C4' energy: -25.153
flat angles P-C4'-P energy: -24.283
tors. eta vs tors. theta energy: -28.300
Dist. restrs. and SS energy: 17.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -369.369332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.369332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.632607 (E_RNA)
where:
Base-Base interactions energy: -251.947
where: short stacking energy: -108.430
Base-Backbone interact. energy: -0.759
local terms energy: -132.925784
where:
bonds (distance) C4'-P energy: -25.715
bonds (distance) P-C4' energy: -27.741
flat angles C4'-P-C4' energy: -30.982
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -34.291
Dist. restrs. and SS energy: 16.263 (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: 9
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -307.550897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.550897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.568341 (E_RNA)
where:
Base-Base interactions energy: -194.197
where: short stacking energy: -72.544
Base-Backbone interact. energy: -0.955
local terms energy: -129.415909
where:
bonds (distance) C4'-P energy: -34.669
bonds (distance) P-C4' energy: -31.348
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -16.628
Dist. restrs. and SS energy: 17.017 (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: 4
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -158.605370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.605370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.568425 (E_RNA)
where:
Base-Base interactions energy: -51.448
where: short stacking energy: -46.640
Base-Backbone interact. energy: -0.771
local terms energy: -122.355013
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -30.744
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -23.880
tors. eta vs tors. theta energy: -4.411
Dist. restrs. and SS energy: 14.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -163.292656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.292656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.803789 (E_RNA)
where:
Base-Base interactions energy: -77.257
where: short stacking energy: -45.374
Base-Backbone interact. energy: 2.508
local terms energy: -105.054722
where:
bonds (distance) C4'-P energy: -25.803
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -33.125
flat angles P-C4'-P energy: -12.712
tors. eta vs tors. theta energy: -1.568
Dist. restrs. and SS energy: 16.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -139.189223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.189223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.923847 (E_RNA)
where:
Base-Base interactions energy: -56.029
where: short stacking energy: -37.149
Base-Backbone interact. energy: 1.131
local terms energy: -96.025976
where:
bonds (distance) C4'-P energy: -27.670
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -26.191
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: 4.578
Dist. restrs. and SS energy: 11.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -523.100707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.100707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.384668 (E_RNA)
where:
Base-Base interactions energy: -374.125
where: short stacking energy: -140.024
Base-Backbone interact. energy: -1.607
local terms energy: -161.652502
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -35.309
flat angles C4'-P-C4' energy: -36.392
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -39.644
Dist. restrs. and SS energy: 14.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -506.486444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.486444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.344286 (E_RNA)
where:
Base-Base interactions energy: -348.395
where: short stacking energy: -149.963
Base-Backbone interact. energy: 0.286
local terms energy: -167.235375
where:
bonds (distance) C4'-P energy: -33.796
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -39.153
flat angles P-C4'-P energy: -24.575
tors. eta vs tors. theta energy: -37.452
Dist. restrs. and SS energy: 8.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -450.246884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.246884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.984257 (E_RNA)
where:
Base-Base interactions energy: -306.700
where: short stacking energy: -138.994
Base-Backbone interact. energy: -0.393
local terms energy: -160.891087
where:
bonds (distance) C4'-P energy: -31.152
bonds (distance) P-C4' energy: -36.946
flat angles C4'-P-C4' energy: -40.003
flat angles P-C4'-P energy: -14.373
tors. eta vs tors. theta energy: -38.417
Dist. restrs. and SS energy: 17.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -434.991095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.991095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.943126 (E_RNA)
where:
Base-Base interactions energy: -294.643
where: short stacking energy: -116.865
Base-Backbone interact. energy: -0.964
local terms energy: -149.336714
where:
bonds (distance) C4'-P energy: -25.667
bonds (distance) P-C4' energy: -38.050
flat angles C4'-P-C4' energy: -29.564
flat angles P-C4'-P energy: -26.468
tors. eta vs tors. theta energy: -29.588
Dist. restrs. and SS energy: 9.952 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -419.138281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.138281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.688075 (E_RNA)
where:
Base-Base interactions energy: -292.729
where: short stacking energy: -118.976
Base-Backbone interact. energy: 1.296
local terms energy: -143.255542
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -28.770
flat angles C4'-P-C4' energy: -33.262
flat angles P-C4'-P energy: -24.154
tors. eta vs tors. theta energy: -31.517
Dist. restrs. and SS energy: 15.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 433
Temperature: 1.150000
Total energy: -358.319965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.319965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.838928 (E_RNA)
where:
Base-Base interactions energy: -242.348
where: short stacking energy: -108.026
Base-Backbone interact. energy: -0.739
local terms energy: -135.751604
where:
bonds (distance) C4'-P energy: -32.011
bonds (distance) P-C4' energy: -33.443
flat angles C4'-P-C4' energy: -29.414
flat angles P-C4'-P energy: -15.819
tors. eta vs tors. theta energy: -25.065
Dist. restrs. and SS energy: 20.519 (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: 9
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -350.397586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.397586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.099606 (E_RNA)
where:
Base-Base interactions energy: -226.895
where: short stacking energy: -98.820
Base-Backbone interact. energy: -0.262
local terms energy: -130.943063
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -25.549
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -16.607
tors. eta vs tors. theta energy: -32.831
Dist. restrs. and SS energy: 7.702 (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: 7
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -163.423491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.423491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.204418 (E_RNA)
where:
Base-Base interactions energy: -84.544
where: short stacking energy: -52.807
Base-Backbone interact. energy: 0.639
local terms energy: -93.299662
where:
bonds (distance) C4'-P energy: -25.223
bonds (distance) P-C4' energy: -28.218
flat angles C4'-P-C4' energy: -23.795
flat angles P-C4'-P energy: -9.263
tors. eta vs tors. theta energy: -6.801
Dist. restrs. and SS energy: 13.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 433
Temperature: 1.300000
Total energy: -147.815767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.815767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.181480 (E_RNA)
where:
Base-Base interactions energy: -64.413
where: short stacking energy: -46.164
Base-Backbone interact. energy: -1.027
local terms energy: -101.741554
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -32.513
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -16.030
tors. eta vs tors. theta energy: 0.102
Dist. restrs. and SS energy: 19.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -129.343196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.343196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.365923 (E_RNA)
where:
Base-Base interactions energy: -50.831
where: short stacking energy: -42.956
Base-Backbone interact. energy: 0.188
local terms energy: -88.722136
where:
bonds (distance) C4'-P energy: -22.266
bonds (distance) P-C4' energy: -29.909
flat angles C4'-P-C4' energy: -27.175
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: 13.288
Dist. restrs. and SS energy: 10.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -527.103820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.103820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.629140 (E_RNA)
where:
Base-Base interactions energy: -369.404
where: short stacking energy: -154.574
Base-Backbone interact. energy: -0.970
local terms energy: -169.254955
where:
bonds (distance) C4'-P energy: -34.415
bonds (distance) P-C4' energy: -32.097
flat angles C4'-P-C4' energy: -35.176
flat angles P-C4'-P energy: -23.426
tors. eta vs tors. theta energy: -44.142
Dist. restrs. and SS energy: 12.525 (S_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: 434
Temperature: 0.950000
Total energy: -508.637608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.637608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.153958 (E_RNA)
where:
Base-Base interactions energy: -361.288
where: short stacking energy: -152.814
Base-Backbone interact. energy: -1.204
local terms energy: -158.662033
where:
bonds (distance) C4'-P energy: -30.025
bonds (distance) P-C4' energy: -24.914
flat angles C4'-P-C4' energy: -35.879
flat angles P-C4'-P energy: -25.838
tors. eta vs tors. theta energy: -42.006
Dist. restrs. and SS energy: 12.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -462.821606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.821606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.708854 (E_RNA)
where:
Base-Base interactions energy: -332.760
where: short stacking energy: -123.696
Base-Backbone interact. energy: -0.892
local terms energy: -138.056743
where:
bonds (distance) C4'-P energy: -26.282
bonds (distance) P-C4' energy: -26.147
flat angles C4'-P-C4' energy: -32.406
flat angles P-C4'-P energy: -18.595
tors. eta vs tors. theta energy: -34.628
Dist. restrs. and SS energy: 8.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 434
Temperature: 1.050000
Total energy: -425.782278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.782278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.015476 (E_RNA)
where:
Base-Base interactions energy: -304.571
where: short stacking energy: -119.597
Base-Backbone interact. energy: 1.010
local terms energy: -141.453782
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -29.893
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -20.515
tors. eta vs tors. theta energy: -31.026
Dist. restrs. and SS energy: 19.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 434
Temperature: 1.100000
Total energy: -410.743253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.743253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.455713 (E_RNA)
where:
Base-Base interactions energy: -265.535
where: short stacking energy: -101.799
Base-Backbone interact. energy: 0.137
local terms energy: -159.057237
where:
bonds (distance) C4'-P energy: -35.804
bonds (distance) P-C4' energy: -39.958
flat angles C4'-P-C4' energy: -37.638
flat angles P-C4'-P energy: -13.224
tors. eta vs tors. theta energy: -32.434
Dist. restrs. and SS energy: 13.712 (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: 5
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -354.794196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.794196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.468856 (E_RNA)
where:
Base-Base interactions energy: -233.201
where: short stacking energy: -96.090
Base-Backbone interact. energy: -1.571
local terms energy: -134.696138
where:
bonds (distance) C4'-P energy: -25.265
bonds (distance) P-C4' energy: -27.740
flat angles C4'-P-C4' energy: -31.356
flat angles P-C4'-P energy: -24.244
tors. eta vs tors. theta energy: -26.091
Dist. restrs. and SS energy: 14.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -339.313970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.313970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.989772 (E_RNA)
where:
Base-Base interactions energy: -230.381
where: short stacking energy: -98.544
Base-Backbone interact. energy: -0.206
local terms energy: -120.403184
where:
bonds (distance) C4'-P energy: -24.763
bonds (distance) P-C4' energy: -28.923
flat angles C4'-P-C4' energy: -28.331
flat angles P-C4'-P energy: -16.037
tors. eta vs tors. theta energy: -22.349
Dist. restrs. and SS energy: 11.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -154.214215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.214215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.472593 (E_RNA)
where:
Base-Base interactions energy: -61.260
where: short stacking energy: -40.137
Base-Backbone interact. energy: -0.842
local terms energy: -105.370825
where:
bonds (distance) C4'-P energy: -28.344
bonds (distance) P-C4' energy: -32.871
flat angles C4'-P-C4' energy: -24.173
flat angles P-C4'-P energy: -19.287
tors. eta vs tors. theta energy: -0.696
Dist. restrs. and SS energy: 13.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -141.051027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.051027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.584328 (E_RNA)
where:
Base-Base interactions energy: -69.631
where: short stacking energy: -23.030
Base-Backbone interact. energy: -0.565
local terms energy: -89.389049
where:
bonds (distance) C4'-P energy: -31.215
bonds (distance) P-C4' energy: -26.119
flat angles C4'-P-C4' energy: -28.623
flat angles P-C4'-P energy: -14.244
tors. eta vs tors. theta energy: 10.812
Dist. restrs. and SS energy: 18.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -144.568480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.568480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.823329 (E_RNA)
where:
Base-Base interactions energy: -59.213
where: short stacking energy: -31.352
Base-Backbone interact. energy: -1.425
local terms energy: -96.185771
where:
bonds (distance) C4'-P energy: -25.336
bonds (distance) P-C4' energy: -35.051
flat angles C4'-P-C4' energy: -28.402
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: 10.091
Dist. restrs. and SS energy: 12.255 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -529.908055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.908055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.764364 (E_RNA)
where:
Base-Base interactions energy: -376.212
where: short stacking energy: -146.025
Base-Backbone interact. energy: -1.527
local terms energy: -163.848292
where:
bonds (distance) C4'-P energy: -33.193
bonds (distance) P-C4' energy: -33.124
flat angles C4'-P-C4' energy: -28.117
flat angles P-C4'-P energy: -25.775
tors. eta vs tors. theta energy: -43.639
Dist. restrs. and SS energy: 10.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.823 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -500.629021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.629021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.016433 (E_RNA)
where:
Base-Base interactions energy: -334.950
where: short stacking energy: -137.909
Base-Backbone interact. energy: -1.434
local terms energy: -172.633182
where:
bonds (distance) C4'-P energy: -34.855
bonds (distance) P-C4' energy: -34.280
flat angles C4'-P-C4' energy: -37.971
flat angles P-C4'-P energy: -19.864
tors. eta vs tors. theta energy: -45.662
Dist. restrs. and SS energy: 8.387 (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: 8
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -447.907943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.907943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.894995 (E_RNA)
where:
Base-Base interactions energy: -299.107
where: short stacking energy: -122.104
Base-Backbone interact. energy: -1.085
local terms energy: -157.702633
where:
bonds (distance) C4'-P energy: -35.333
bonds (distance) P-C4' energy: -36.525
flat angles C4'-P-C4' energy: -34.929
flat angles P-C4'-P energy: -21.355
tors. eta vs tors. theta energy: -29.561
Dist. restrs. and SS energy: 9.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -420.143378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.143378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.312889 (E_RNA)
where:
Base-Base interactions energy: -294.092
where: short stacking energy: -122.803
Base-Backbone interact. energy: -0.870
local terms energy: -142.350935
where:
bonds (distance) C4'-P energy: -29.470
bonds (distance) P-C4' energy: -36.310
flat angles C4'-P-C4' energy: -28.838
flat angles P-C4'-P energy: -20.253
tors. eta vs tors. theta energy: -27.479
Dist. restrs. and SS energy: 17.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -378.084967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.084967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.819856 (E_RNA)
where:
Base-Base interactions energy: -254.249
where: short stacking energy: -111.099
Base-Backbone interact. energy: -1.381
local terms energy: -140.243914
where:
bonds (distance) C4'-P energy: -27.714
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -23.813
flat angles P-C4'-P energy: -29.020
tors. eta vs tors. theta energy: -26.909
Dist. restrs. and SS energy: 17.735 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -354.215619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.215619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.468055 (E_RNA)
where:
Base-Base interactions energy: -215.435
where: short stacking energy: -91.311
Base-Backbone interact. energy: -0.504
local terms energy: -154.528900
where:
bonds (distance) C4'-P energy: -39.870
bonds (distance) P-C4' energy: -31.146
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -23.380
tors. eta vs tors. theta energy: -31.132
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: 7, replica: 9
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -353.049154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.049154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.220023 (E_RNA)
where:
Base-Base interactions energy: -228.717
where: short stacking energy: -108.633
Base-Backbone interact. energy: -0.867
local terms energy: -129.636602
where:
bonds (distance) C4'-P energy: -31.278
bonds (distance) P-C4' energy: -32.109
flat angles C4'-P-C4' energy: -26.966
flat angles P-C4'-P energy: -9.300
tors. eta vs tors. theta energy: -29.984
Dist. restrs. and SS energy: 6.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -190.543008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.543008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.626487 (E_RNA)
where:
Base-Base interactions energy: -100.085
where: short stacking energy: -57.131
Base-Backbone interact. energy: 0.091
local terms energy: -102.632845
where:
bonds (distance) C4'-P energy: -28.956
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -23.998
flat angles P-C4'-P energy: -13.829
tors. eta vs tors. theta energy: -6.414
Dist. restrs. and SS energy: 12.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 435
Temperature: 1.300000
Total energy: -170.478980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.478980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.533857 (E_RNA)
where:
Base-Base interactions energy: -91.222
where: short stacking energy: -58.036
Base-Backbone interact. energy: -0.398
local terms energy: -91.914203
where:
bonds (distance) C4'-P energy: -20.074
bonds (distance) P-C4' energy: -33.170
flat angles C4'-P-C4' energy: -25.611
flat angles P-C4'-P energy: -7.485
tors. eta vs tors. theta energy: -5.575
Dist. restrs. and SS energy: 13.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 435
Temperature: 1.350000
Total energy: -137.395262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.395262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.665919 (E_RNA)
where:
Base-Base interactions energy: -47.556
where: short stacking energy: -33.757
Base-Backbone interact. energy: -0.395
local terms energy: -107.049882
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -34.221
flat angles C4'-P-C4' energy: -29.883
flat angles P-C4'-P energy: -11.811
tors. eta vs tors. theta energy: -3.518
Dist. restrs. and SS energy: 15.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -529.312221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.312221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.089585 (E_RNA)
where:
Base-Base interactions energy: -367.550
where: short stacking energy: -140.644
Base-Backbone interact. energy: -2.616
local terms energy: -171.923130
where:
bonds (distance) C4'-P energy: -26.833
bonds (distance) P-C4' energy: -33.227
flat angles C4'-P-C4' energy: -36.965
flat angles P-C4'-P energy: -25.276
tors. eta vs tors. theta energy: -49.622
Dist. restrs. and SS energy: 12.777 (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: 1
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -513.493814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.493814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.429815 (E_RNA)
where:
Base-Base interactions energy: -352.298
where: short stacking energy: -137.314
Base-Backbone interact. energy: 0.801
local terms energy: -172.283472
where:
bonds (distance) C4'-P energy: -33.044
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -36.748
flat angles P-C4'-P energy: -27.762
tors. eta vs tors. theta energy: -40.145
Dist. restrs. and SS energy: 9.936 (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: 10
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -429.979168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.979168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.862672 (E_RNA)
where:
Base-Base interactions energy: -298.421
where: short stacking energy: -111.899
Base-Backbone interact. energy: -0.607
local terms energy: -155.834624
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -39.449
flat angles P-C4'-P energy: -27.090
tors. eta vs tors. theta energy: -29.339
Dist. restrs. and SS energy: 24.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -443.544853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.544853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.410103 (E_RNA)
where:
Base-Base interactions energy: -293.227
where: short stacking energy: -122.737
Base-Backbone interact. energy: -0.106
local terms energy: -159.077153
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -36.887
flat angles C4'-P-C4' energy: -37.031
flat angles P-C4'-P energy: -23.252
tors. eta vs tors. theta energy: -35.407
Dist. restrs. and SS energy: 8.865 (S_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: 436
Temperature: 1.100000
Total energy: -410.294900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.294900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.819002 (E_RNA)
where:
Base-Base interactions energy: -282.861
where: short stacking energy: -120.548
Base-Backbone interact. energy: -0.799
local terms energy: -141.158218
where:
bonds (distance) C4'-P energy: -22.166
bonds (distance) P-C4' energy: -29.040
flat angles C4'-P-C4' energy: -35.112
flat angles P-C4'-P energy: -17.818
tors. eta vs tors. theta energy: -37.023
Dist. restrs. and SS energy: 14.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -327.803786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.803786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.533878 (E_RNA)
where:
Base-Base interactions energy: -201.981
where: short stacking energy: -106.708
Base-Backbone interact. energy: -0.476
local terms energy: -137.077055
where:
bonds (distance) C4'-P energy: -26.969
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -21.439
tors. eta vs tors. theta energy: -25.494
Dist. restrs. and SS energy: 11.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 436
Temperature: 1.200000
Total energy: -343.507757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.507757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.426052 (E_RNA)
where:
Base-Base interactions energy: -215.283
where: short stacking energy: -101.033
Base-Backbone interact. energy: -0.388
local terms energy: -138.755402
where:
bonds (distance) C4'-P energy: -24.509
bonds (distance) P-C4' energy: -33.644
flat angles C4'-P-C4' energy: -25.399
flat angles P-C4'-P energy: -24.615
tors. eta vs tors. theta energy: -30.587
Dist. restrs. and SS energy: 10.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -158.603057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.603057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.052530 (E_RNA)
where:
Base-Base interactions energy: -68.067
where: short stacking energy: -47.838
Base-Backbone interact. energy: 8.141
local terms energy: -112.126872
where:
bonds (distance) C4'-P energy: -26.220
bonds (distance) P-C4' energy: -34.846
flat angles C4'-P-C4' energy: -25.951
flat angles P-C4'-P energy: -24.581
tors. eta vs tors. theta energy: -0.529
Dist. restrs. and SS energy: 13.449 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 436
Temperature: 1.300000
Total energy: -172.768935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.768935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.696738 (E_RNA)
where:
Base-Base interactions energy: -89.514
where: short stacking energy: -55.885
Base-Backbone interact. energy: -1.129
local terms energy: -95.053928
where:
bonds (distance) C4'-P energy: -27.717
bonds (distance) P-C4' energy: -27.888
flat angles C4'-P-C4' energy: -24.877
flat angles P-C4'-P energy: -11.146
tors. eta vs tors. theta energy: -3.426
Dist. restrs. and SS energy: 12.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -148.022214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.022214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.883002 (E_RNA)
where:
Base-Base interactions energy: -76.038
where: short stacking energy: -44.854
Base-Backbone interact. energy: -0.265
local terms energy: -81.579939
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -27.626
flat angles C4'-P-C4' energy: -16.440
flat angles P-C4'-P energy: -7.002
tors. eta vs tors. theta energy: -4.370
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: 1, replica: 3
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -518.460707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.460707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.014159 (E_RNA)
where:
Base-Base interactions energy: -352.400
where: short stacking energy: -135.899
Base-Backbone interact. energy: -2.591
local terms energy: -176.022676
where:
bonds (distance) C4'-P energy: -32.421
bonds (distance) P-C4' energy: -34.462
flat angles C4'-P-C4' energy: -36.545
flat angles P-C4'-P energy: -27.411
tors. eta vs tors. theta energy: -45.184
Dist. restrs. and SS energy: 12.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -453.189747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.189747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.770917 (E_RNA)
where:
Base-Base interactions energy: -311.435
where: short stacking energy: -116.699
Base-Backbone interact. energy: -1.003
local terms energy: -160.333016
where:
bonds (distance) C4'-P energy: -37.161
bonds (distance) P-C4' energy: -36.227
flat angles C4'-P-C4' energy: -29.010
flat angles P-C4'-P energy: -29.837
tors. eta vs tors. theta energy: -28.097
Dist. restrs. and SS energy: 19.581 (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: 1
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -495.653645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.653645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.488535 (E_RNA)
where:
Base-Base interactions energy: -343.876
where: short stacking energy: -133.519
Base-Backbone interact. energy: -1.581
local terms energy: -160.031192
where:
bonds (distance) C4'-P energy: -33.457
bonds (distance) P-C4' energy: -28.016
flat angles C4'-P-C4' energy: -33.846
flat angles P-C4'-P energy: -24.861
tors. eta vs tors. theta energy: -39.850
Dist. restrs. and SS energy: 9.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -451.224260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.224260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.355645 (E_RNA)
where:
Base-Base interactions energy: -304.431
where: short stacking energy: -120.370
Base-Backbone interact. energy: -0.650
local terms energy: -156.274338
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -35.211
flat angles P-C4'-P energy: -20.620
tors. eta vs tors. theta energy: -33.272
Dist. restrs. and SS energy: 10.131 (S_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: 437
Temperature: 1.100000
Total energy: -386.455657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.455657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.246804 (E_RNA)
where:
Base-Base interactions energy: -251.163
where: short stacking energy: -104.251
Base-Backbone interact. energy: -0.810
local terms energy: -148.273138
where:
bonds (distance) C4'-P energy: -25.927
bonds (distance) P-C4' energy: -32.531
flat angles C4'-P-C4' energy: -35.788
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -32.443
Dist. restrs. and SS energy: 13.791 (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: 9
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -394.085940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.085940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.055196 (E_RNA)
where:
Base-Base interactions energy: -254.845
where: short stacking energy: -117.590
Base-Backbone interact. energy: -1.106
local terms energy: -148.104322
where:
bonds (distance) C4'-P energy: -28.444
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -35.553
flat angles P-C4'-P energy: -18.807
tors. eta vs tors. theta energy: -38.295
Dist. restrs. and SS energy: 9.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -272.955896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.955896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.269343 (E_RNA)
where:
Base-Base interactions energy: -157.019
where: short stacking energy: -70.819
Base-Backbone interact. energy: -0.998
local terms energy: -130.252708
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -37.368
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -17.502
tors. eta vs tors. theta energy: -19.785
Dist. restrs. and SS energy: 15.313 (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: 7
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -152.156843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.156843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.015266 (E_RNA)
where:
Base-Base interactions energy: -85.835
where: short stacking energy: -57.102
Base-Backbone interact. energy: 3.414
local terms energy: -90.594720
where:
bonds (distance) C4'-P energy: -21.320
bonds (distance) P-C4' energy: -24.086
flat angles C4'-P-C4' energy: -28.121
flat angles P-C4'-P energy: -13.235
tors. eta vs tors. theta energy: -3.832
Dist. restrs. and SS energy: 20.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 437
Temperature: 1.300000
Total energy: -157.509816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.509816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.815153 (E_RNA)
where:
Base-Base interactions energy: -71.147
where: short stacking energy: -46.576
Base-Backbone interact. energy: -0.002
local terms energy: -102.666887
where:
bonds (distance) C4'-P energy: -26.195
bonds (distance) P-C4' energy: -35.919
flat angles C4'-P-C4' energy: -24.674
flat angles P-C4'-P energy: -10.082
tors. eta vs tors. theta energy: -5.797
Dist. restrs. and SS energy: 16.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -138.048658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.048658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.250986 (E_RNA)
where:
Base-Base interactions energy: -65.559
where: short stacking energy: -35.811
Base-Backbone interact. energy: -0.504
local terms energy: -93.188052
where:
bonds (distance) C4'-P energy: -30.494
bonds (distance) P-C4' energy: -21.243
flat angles C4'-P-C4' energy: -26.705
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: 4.785
Dist. restrs. and SS energy: 21.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -529.318162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.318162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.024243 (E_RNA)
where:
Base-Base interactions energy: -379.790
where: short stacking energy: -142.134
Base-Backbone interact. energy: -0.482
local terms energy: -162.752647
where:
bonds (distance) C4'-P energy: -37.854
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -34.679
flat angles P-C4'-P energy: -17.430
tors. eta vs tors. theta energy: -46.601
Dist. restrs. and SS energy: 13.706 (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: 10
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -460.722197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.722197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.463268 (E_RNA)
where:
Base-Base interactions energy: -317.492
where: short stacking energy: -117.691
Base-Backbone interact. energy: -0.652
local terms energy: -160.319747
where:
bonds (distance) C4'-P energy: -35.821
bonds (distance) P-C4' energy: -28.332
flat angles C4'-P-C4' energy: -39.000
flat angles P-C4'-P energy: -19.173
tors. eta vs tors. theta energy: -37.994
Dist. restrs. and SS energy: 17.741 (S_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: 438
Temperature: 1.000000
Total energy: -491.214620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.214620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.177418 (E_RNA)
where:
Base-Base interactions energy: -338.220
where: short stacking energy: -144.828
Base-Backbone interact. energy: -2.385
local terms energy: -161.571995
where:
bonds (distance) C4'-P energy: -28.718
bonds (distance) P-C4' energy: -32.301
flat angles C4'-P-C4' energy: -35.599
flat angles P-C4'-P energy: -24.294
tors. eta vs tors. theta energy: -40.661
Dist. restrs. and SS energy: 10.963 (S_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: 438
Temperature: 1.050000
Total energy: -423.898409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.898409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.919565 (E_RNA)
where:
Base-Base interactions energy: -289.622
where: short stacking energy: -114.381
Base-Backbone interact. energy: -1.517
local terms energy: -139.780674
where:
bonds (distance) C4'-P energy: -26.382
bonds (distance) P-C4' energy: -34.317
flat angles C4'-P-C4' energy: -34.497
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -26.235
Dist. restrs. and SS energy: 7.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -404.605100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.605100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.987346 (E_RNA)
where:
Base-Base interactions energy: -267.270
where: short stacking energy: -121.460
Base-Backbone interact. energy: -0.370
local terms energy: -149.347042
where:
bonds (distance) C4'-P energy: -33.042
bonds (distance) P-C4' energy: -32.646
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -40.544
Dist. restrs. and SS energy: 12.382 (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: 2
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -389.731434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.731434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.132278 (E_RNA)
where:
Base-Base interactions energy: -262.555
where: short stacking energy: -113.860
Base-Backbone interact. energy: 0.310
local terms energy: -143.242212
where:
bonds (distance) C4'-P energy: -28.989
bonds (distance) P-C4' energy: -31.871
flat angles C4'-P-C4' energy: -30.065
flat angles P-C4'-P energy: -21.195
tors. eta vs tors. theta energy: -31.123
Dist. restrs. and SS energy: 15.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.355 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -309.625946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.625946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.717719 (E_RNA)
where:
Base-Base interactions energy: -196.229
where: short stacking energy: -76.784
Base-Backbone interact. energy: -1.319
local terms energy: -122.170151
where:
bonds (distance) C4'-P energy: -24.705
bonds (distance) P-C4' energy: -33.224
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -12.645
tors. eta vs tors. theta energy: -18.986
Dist. restrs. and SS energy: 10.092 (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: 7
=====================================
Write number: 438
Temperature: 1.250000
Total energy: -165.359599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.359599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.568871 (E_RNA)
where:
Base-Base interactions energy: -75.098
where: short stacking energy: -46.608
Base-Backbone interact. energy: 0.195
local terms energy: -101.666026
where:
bonds (distance) C4'-P energy: -29.806
bonds (distance) P-C4' energy: -31.558
flat angles C4'-P-C4' energy: -18.634
flat angles P-C4'-P energy: -18.030
tors. eta vs tors. theta energy: -3.638
Dist. restrs. and SS energy: 11.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -187.349175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.349175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.510471 (E_RNA)
where:
Base-Base interactions energy: -97.960
where: short stacking energy: -57.083
Base-Backbone interact. energy: -1.314
local terms energy: -101.235659
where:
bonds (distance) C4'-P energy: -36.285
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -6.626
tors. eta vs tors. theta energy: -1.930
Dist. restrs. and SS energy: 13.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -143.286980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.286980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.758124 (E_RNA)
where:
Base-Base interactions energy: -62.843
where: short stacking energy: -39.484
Base-Backbone interact. energy: 1.014
local terms energy: -94.928619
where:
bonds (distance) C4'-P energy: -23.297
bonds (distance) P-C4' energy: -35.423
flat angles C4'-P-C4' energy: -21.761
flat angles P-C4'-P energy: -16.002
tors. eta vs tors. theta energy: 1.554
Dist. restrs. and SS energy: 13.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -535.430980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.430980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.479075 (E_RNA)
where:
Base-Base interactions energy: -377.373
where: short stacking energy: -136.134
Base-Backbone interact. energy: -2.364
local terms energy: -168.741804
where:
bonds (distance) C4'-P energy: -36.300
bonds (distance) P-C4' energy: -30.593
flat angles C4'-P-C4' energy: -36.890
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -45.276
Dist. restrs. and SS energy: 13.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -491.862234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.862234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.221040 (E_RNA)
where:
Base-Base interactions energy: -342.460
where: short stacking energy: -131.328
Base-Backbone interact. energy: -1.916
local terms energy: -156.844583
where:
bonds (distance) C4'-P energy: -32.165
bonds (distance) P-C4' energy: -35.224
flat angles C4'-P-C4' energy: -32.203
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -37.064
Dist. restrs. and SS energy: 9.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -437.166689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.166689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.488392 (E_RNA)
where:
Base-Base interactions energy: -297.918
where: short stacking energy: -113.105
Base-Backbone interact. energy: 0.106
local terms energy: -155.676478
where:
bonds (distance) C4'-P energy: -25.853
bonds (distance) P-C4' energy: -36.484
flat angles C4'-P-C4' energy: -37.492
flat angles P-C4'-P energy: -23.525
tors. eta vs tors. theta energy: -32.323
Dist. restrs. and SS energy: 16.322 (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: 9
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -447.141470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.141470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.958414 (E_RNA)
where:
Base-Base interactions energy: -293.524
where: short stacking energy: -127.373
Base-Backbone interact. energy: -1.035
local terms energy: -161.400267
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -35.387
flat angles C4'-P-C4' energy: -33.319
flat angles P-C4'-P energy: -23.784
tors. eta vs tors. theta energy: -40.854
Dist. restrs. and SS energy: 8.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -402.868687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.868687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.080289 (E_RNA)
where:
Base-Base interactions energy: -284.687
where: short stacking energy: -104.902
Base-Backbone interact. energy: -0.614
local terms energy: -125.779347
where:
bonds (distance) C4'-P energy: -22.075
bonds (distance) P-C4' energy: -32.014
flat angles C4'-P-C4' energy: -31.744
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -19.265
Dist. restrs. and SS energy: 8.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -350.685367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.685367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.246400 (E_RNA)
where:
Base-Base interactions energy: -238.699
where: short stacking energy: -88.822
Base-Backbone interact. energy: -0.457
local terms energy: -131.090186
where:
bonds (distance) C4'-P energy: -26.943
bonds (distance) P-C4' energy: -33.975
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -24.014
Dist. restrs. and SS energy: 19.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 439
Temperature: 1.200000
Total energy: -316.115832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.115832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.406202 (E_RNA)
where:
Base-Base interactions energy: -207.725
where: short stacking energy: -94.952
Base-Backbone interact. energy: -1.801
local terms energy: -123.880354
where:
bonds (distance) C4'-P energy: -30.300
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -18.931
flat angles P-C4'-P energy: -16.776
tors. eta vs tors. theta energy: -31.866
Dist. restrs. and SS energy: 17.290 (S_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: 439
Temperature: 1.250000
Total energy: -199.126213 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.126213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.005290 (E_RNA)
where:
Base-Base interactions energy: -94.568
where: short stacking energy: -49.312
Base-Backbone interact. energy: -0.249
local terms energy: -115.188180
where:
bonds (distance) C4'-P energy: -26.657
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -31.221
flat angles P-C4'-P energy: -19.735
tors. eta vs tors. theta energy: -5.739
Dist. restrs. and SS energy: 10.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 439
Temperature: 1.300000
Total energy: -157.997412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.997412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.322104 (E_RNA)
where:
Base-Base interactions energy: -69.139
where: short stacking energy: -50.752
Base-Backbone interact. energy: -0.297
local terms energy: -101.886467
where:
bonds (distance) C4'-P energy: -31.600
bonds (distance) P-C4' energy: -24.203
flat angles C4'-P-C4' energy: -23.368
flat angles P-C4'-P energy: -18.350
tors. eta vs tors. theta energy: -4.365
Dist. restrs. and SS energy: 13.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 439
Temperature: 1.350000
Total energy: -140.590347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.590347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.660568 (E_RNA)
where:
Base-Base interactions energy: -68.235
where: short stacking energy: -37.441
Base-Backbone interact. energy: -0.252
local terms energy: -88.172983
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -27.317
flat angles C4'-P-C4' energy: -20.871
flat angles P-C4'-P energy: -19.639
tors. eta vs tors. theta energy: 4.756
Dist. restrs. and SS energy: 16.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -525.826218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.826218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.781677 (E_RNA)
where:
Base-Base interactions energy: -367.086
where: short stacking energy: -144.780
Base-Backbone interact. energy: -3.161
local terms energy: -166.534660
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -30.852
flat angles C4'-P-C4' energy: -30.988
flat angles P-C4'-P energy: -28.907
tors. eta vs tors. theta energy: -44.553
Dist. restrs. and SS energy: 10.955 (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: 1
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -490.587259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.587259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.733439 (E_RNA)
where:
Base-Base interactions energy: -341.297
where: short stacking energy: -129.826
Base-Backbone interact. energy: -0.975
local terms energy: -156.461868
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -30.930
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -21.072
tors. eta vs tors. theta energy: -37.189
Dist. restrs. and SS energy: 8.146 (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: 9
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -458.645210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.645210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.519115 (E_RNA)
where:
Base-Base interactions energy: -296.897
where: short stacking energy: -131.762
Base-Backbone interact. energy: -1.251
local terms energy: -169.370602
where:
bonds (distance) C4'-P energy: -37.076
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -32.544
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -44.373
Dist. restrs. and SS energy: 8.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 440
Temperature: 1.050000
Total energy: -436.890946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.890946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.333804 (E_RNA)
where:
Base-Base interactions energy: -302.584
where: short stacking energy: -126.609
Base-Backbone interact. energy: -0.557
local terms energy: -155.193386
where:
bonds (distance) C4'-P energy: -27.557
bonds (distance) P-C4' energy: -33.338
flat angles C4'-P-C4' energy: -34.812
flat angles P-C4'-P energy: -25.614
tors. eta vs tors. theta energy: -33.872
Dist. restrs. and SS energy: 21.443 (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: 440
Temperature: 1.100000
Total energy: -406.676991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.676991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.256545 (E_RNA)
where:
Base-Base interactions energy: -276.396
where: short stacking energy: -108.284
Base-Backbone interact. energy: -0.564
local terms energy: -139.296926
where:
bonds (distance) C4'-P energy: -20.392
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -30.365
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -31.644
Dist. restrs. and SS energy: 9.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -323.700630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.700630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.087864 (E_RNA)
where:
Base-Base interactions energy: -221.069
where: short stacking energy: -89.278
Base-Backbone interact. energy: -0.452
local terms energy: -119.566703
where:
bonds (distance) C4'-P energy: -30.540
bonds (distance) P-C4' energy: -26.487
flat angles C4'-P-C4' energy: -35.499
flat angles P-C4'-P energy: -7.145
tors. eta vs tors. theta energy: -19.895
Dist. restrs. and SS energy: 17.387 (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: 5
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -308.499180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.499180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.951569 (E_RNA)
where:
Base-Base interactions energy: -198.999
where: short stacking energy: -98.495
Base-Backbone interact. energy: 1.177
local terms energy: -130.129076
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -34.064
flat angles C4'-P-C4' energy: -26.293
flat angles P-C4'-P energy: -19.059
tors. eta vs tors. theta energy: -22.850
Dist. restrs. and SS energy: 19.452 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -194.994081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.994081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.249677 (E_RNA)
where:
Base-Base interactions energy: -107.134
where: short stacking energy: -61.090
Base-Backbone interact. energy: 1.279
local terms energy: -97.395475
where:
bonds (distance) C4'-P energy: -24.416
bonds (distance) P-C4' energy: -32.655
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -10.930
tors. eta vs tors. theta energy: -3.579
Dist. restrs. and SS energy: 8.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 440
Temperature: 1.300000
Total energy: -162.138461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.138461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.772524 (E_RNA)
where:
Base-Base interactions energy: -69.245
where: short stacking energy: -42.869
Base-Backbone interact. energy: -1.672
local terms energy: -105.855034
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -29.006
flat angles C4'-P-C4' energy: -19.683
flat angles P-C4'-P energy: -21.748
tors. eta vs tors. theta energy: -1.241
Dist. restrs. and SS energy: 14.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -145.165838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.165838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.077430 (E_RNA)
where:
Base-Base interactions energy: -49.775
where: short stacking energy: -39.080
Base-Backbone interact. energy: -0.723
local terms energy: -107.579475
where:
bonds (distance) C4'-P energy: -26.647
bonds (distance) P-C4' energy: -35.378
flat angles C4'-P-C4' energy: -24.226
flat angles P-C4'-P energy: -18.827
tors. eta vs tors. theta energy: -2.501
Dist. restrs. and SS energy: 12.912 (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: 3
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -536.156739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.156739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.646753 (E_RNA)
where:
Base-Base interactions energy: -379.666
where: short stacking energy: -137.980
Base-Backbone interact. energy: -2.224
local terms energy: -167.756648
where:
bonds (distance) C4'-P energy: -34.897
bonds (distance) P-C4' energy: -35.832
flat angles C4'-P-C4' energy: -30.488
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -42.414
Dist. restrs. and SS energy: 13.490 (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: 1
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -508.043736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.043736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.962266 (E_RNA)
where:
Base-Base interactions energy: -347.281
where: short stacking energy: -139.124
Base-Backbone interact. energy: -1.296
local terms energy: -169.384994
where:
bonds (distance) C4'-P energy: -33.647
bonds (distance) P-C4' energy: -34.523
flat angles C4'-P-C4' energy: -32.133
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -43.637
Dist. restrs. and SS energy: 9.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 441
Temperature: 1.000000
Total energy: -459.262586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.262586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.031536 (E_RNA)
where:
Base-Base interactions energy: -302.445
where: short stacking energy: -132.727
Base-Backbone interact. energy: 0.341
local terms energy: -166.926972
where:
bonds (distance) C4'-P energy: -31.468
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -23.884
tors. eta vs tors. theta energy: -44.574
Dist. restrs. and SS energy: 9.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -431.638841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.638841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.791376 (E_RNA)
where:
Base-Base interactions energy: -288.529
where: short stacking energy: -114.801
Base-Backbone interact. energy: 0.203
local terms energy: -160.465088
where:
bonds (distance) C4'-P energy: -33.319
bonds (distance) P-C4' energy: -35.720
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -22.464
tors. eta vs tors. theta energy: -38.174
Dist. restrs. and SS energy: 17.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -400.570834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.570834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.172321 (E_RNA)
where:
Base-Base interactions energy: -273.447
where: short stacking energy: -104.690
Base-Backbone interact. energy: 0.132
local terms energy: -138.857250
where:
bonds (distance) C4'-P energy: -32.526
bonds (distance) P-C4' energy: -30.688
flat angles C4'-P-C4' energy: -35.792
flat angles P-C4'-P energy: -9.909
tors. eta vs tors. theta energy: -29.942
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: 6, replica: 5
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -340.773983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.773983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.011324 (E_RNA)
where:
Base-Base interactions energy: -216.694
where: short stacking energy: -116.571
Base-Backbone interact. energy: 1.168
local terms energy: -145.484592
where:
bonds (distance) C4'-P energy: -29.231
bonds (distance) P-C4' energy: -32.337
flat angles C4'-P-C4' energy: -27.550
flat angles P-C4'-P energy: -22.535
tors. eta vs tors. theta energy: -33.831
Dist. restrs. and SS energy: 20.237 (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: 2
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -337.380860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.380860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.219305 (E_RNA)
where:
Base-Base interactions energy: -208.757
where: short stacking energy: -106.027
Base-Backbone interact. energy: -1.770
local terms energy: -140.692251
where:
bonds (distance) C4'-P energy: -26.459
bonds (distance) P-C4' energy: -22.605
flat angles C4'-P-C4' energy: -34.889
flat angles P-C4'-P energy: -23.886
tors. eta vs tors. theta energy: -32.852
Dist. restrs. and SS energy: 13.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -189.388106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.388106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.576298 (E_RNA)
where:
Base-Base interactions energy: -101.233
where: short stacking energy: -48.745
Base-Backbone interact. energy: -1.921
local terms energy: -96.421445
where:
bonds (distance) C4'-P energy: -22.627
bonds (distance) P-C4' energy: -31.294
flat angles C4'-P-C4' energy: -16.451
flat angles P-C4'-P energy: -20.953
tors. eta vs tors. theta energy: -5.097
Dist. restrs. and SS energy: 10.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -172.899240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.899240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.633085 (E_RNA)
where:
Base-Base interactions energy: -90.847
where: short stacking energy: -51.696
Base-Backbone interact. energy: 3.039
local terms energy: -96.392637
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -26.738
flat angles C4'-P-C4' energy: -24.701
flat angles P-C4'-P energy: -10.552
tors. eta vs tors. theta energy: -0.204
Dist. restrs. and SS energy: 9.734 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -180.605027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.605027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.962320 (E_RNA)
where:
Base-Base interactions energy: -87.813
where: short stacking energy: -49.409
Base-Backbone interact. energy: -0.403
local terms energy: -109.746541
where:
bonds (distance) C4'-P energy: -26.398
bonds (distance) P-C4' energy: -31.720
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -16.764
tors. eta vs tors. theta energy: -5.024
Dist. restrs. and SS energy: 17.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -544.953909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.953909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.264648 (E_RNA)
where:
Base-Base interactions energy: -385.571
where: short stacking energy: -145.098
Base-Backbone interact. energy: -2.551
local terms energy: -170.142039
where:
bonds (distance) C4'-P energy: -30.455
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -40.451
flat angles P-C4'-P energy: -24.210
tors. eta vs tors. theta energy: -44.199
Dist. restrs. and SS energy: 13.311 (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: 1
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -506.052692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.052692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.608400 (E_RNA)
where:
Base-Base interactions energy: -366.652
where: short stacking energy: -146.010
Base-Backbone interact. energy: -1.760
local terms energy: -147.196541
where:
bonds (distance) C4'-P energy: -23.631
bonds (distance) P-C4' energy: -26.293
flat angles C4'-P-C4' energy: -34.916
flat angles P-C4'-P energy: -23.846
tors. eta vs tors. theta energy: -38.511
Dist. restrs. and SS energy: 9.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -434.054397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.054397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.403574 (E_RNA)
where:
Base-Base interactions energy: -295.254
where: short stacking energy: -109.359
Base-Backbone interact. energy: -1.322
local terms energy: -153.827955
where:
bonds (distance) C4'-P energy: -32.368
bonds (distance) P-C4' energy: -30.781
flat angles C4'-P-C4' energy: -25.832
flat angles P-C4'-P energy: -28.381
tors. eta vs tors. theta energy: -36.466
Dist. restrs. and SS energy: 16.349 (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: 9
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -405.105664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.105664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.883735 (E_RNA)
where:
Base-Base interactions energy: -276.180
where: short stacking energy: -106.952
Base-Backbone interact. energy: -1.406
local terms energy: -135.297755
where:
bonds (distance) C4'-P energy: -28.378
bonds (distance) P-C4' energy: -31.579
flat angles C4'-P-C4' energy: -26.675
flat angles P-C4'-P energy: -20.929
tors. eta vs tors. theta energy: -27.737
Dist. restrs. and SS energy: 7.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -428.675305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.675305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.682980 (E_RNA)
where:
Base-Base interactions energy: -286.251
where: short stacking energy: -111.497
Base-Backbone interact. energy: -1.137
local terms energy: -148.294508
where:
bonds (distance) C4'-P energy: -30.985
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -24.583
tors. eta vs tors. theta energy: -28.650
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: 6, replica: 5
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -329.469990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.469990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.455554 (E_RNA)
where:
Base-Base interactions energy: -210.248
where: short stacking energy: -97.405
Base-Backbone interact. energy: -0.720
local terms energy: -131.486944
where:
bonds (distance) C4'-P energy: -32.533
bonds (distance) P-C4' energy: -36.311
flat angles C4'-P-C4' energy: -22.973
flat angles P-C4'-P energy: -16.586
tors. eta vs tors. theta energy: -23.083
Dist. restrs. and SS energy: 12.986 (S_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: 442
Temperature: 1.200000
Total energy: -329.958765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.958765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.068962 (E_RNA)
where:
Base-Base interactions energy: -217.642
where: short stacking energy: -88.836
Base-Backbone interact. energy: -0.678
local terms energy: -122.749499
where:
bonds (distance) C4'-P energy: -30.754
bonds (distance) P-C4' energy: -25.631
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -18.581
tors. eta vs tors. theta energy: -18.139
Dist. restrs. and SS energy: 11.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -192.556503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.556503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.487973 (E_RNA)
where:
Base-Base interactions energy: -109.771
where: short stacking energy: -56.995
Base-Backbone interact. energy: -0.885
local terms energy: -95.831819
where:
bonds (distance) C4'-P energy: -20.096
bonds (distance) P-C4' energy: -35.065
flat angles C4'-P-C4' energy: -27.005
flat angles P-C4'-P energy: -13.510
tors. eta vs tors. theta energy: -0.156
Dist. restrs. and SS energy: 13.931 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -165.068754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.068754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.641627 (E_RNA)
where:
Base-Base interactions energy: -73.269
where: short stacking energy: -52.554
Base-Backbone interact. energy: -0.244
local terms energy: -103.128743
where:
bonds (distance) C4'-P energy: -26.068
bonds (distance) P-C4' energy: -17.733
flat angles C4'-P-C4' energy: -27.628
flat angles P-C4'-P energy: -27.503
tors. eta vs tors. theta energy: -4.196
Dist. restrs. and SS energy: 11.573 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -165.436116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.436116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.444653 (E_RNA)
where:
Base-Base interactions energy: -81.564
where: short stacking energy: -47.879
Base-Backbone interact. energy: -0.872
local terms energy: -92.008101
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -25.665
flat angles C4'-P-C4' energy: -23.864
flat angles P-C4'-P energy: -11.939
tors. eta vs tors. theta energy: -3.906
Dist. restrs. and SS energy: 9.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -532.583678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.583678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.237348 (E_RNA)
where:
Base-Base interactions energy: -374.676
where: short stacking energy: -131.553
Base-Backbone interact. energy: -1.289
local terms energy: -170.272618
where:
bonds (distance) C4'-P energy: -27.533
bonds (distance) P-C4' energy: -37.073
flat angles C4'-P-C4' energy: -40.903
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -41.165
Dist. restrs. and SS energy: 13.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -502.137402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.137402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.223190 (E_RNA)
where:
Base-Base interactions energy: -348.340
where: short stacking energy: -140.740
Base-Backbone interact. energy: -2.298
local terms energy: -161.585390
where:
bonds (distance) C4'-P energy: -28.006
bonds (distance) P-C4' energy: -29.594
flat angles C4'-P-C4' energy: -35.319
flat angles P-C4'-P energy: -25.830
tors. eta vs tors. theta energy: -42.836
Dist. restrs. and SS energy: 10.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -461.655896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.655896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.994933 (E_RNA)
where:
Base-Base interactions energy: -320.266
where: short stacking energy: -151.326
Base-Backbone interact. energy: 1.157
local terms energy: -158.886357
where:
bonds (distance) C4'-P energy: -24.021
bonds (distance) P-C4' energy: -34.891
flat angles C4'-P-C4' energy: -32.026
flat angles P-C4'-P energy: -20.367
tors. eta vs tors. theta energy: -47.581
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: 4, replica: 9
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -416.167603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.167603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.324054 (E_RNA)
where:
Base-Base interactions energy: -281.259
where: short stacking energy: -123.479
Base-Backbone interact. energy: -1.156
local terms energy: -140.908491
where:
bonds (distance) C4'-P energy: -27.727
bonds (distance) P-C4' energy: -28.220
flat angles C4'-P-C4' energy: -27.006
flat angles P-C4'-P energy: -20.927
tors. eta vs tors. theta energy: -37.028
Dist. restrs. and SS energy: 7.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -416.056286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.056286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.766932 (E_RNA)
where:
Base-Base interactions energy: -275.478
where: short stacking energy: -115.278
Base-Backbone interact. energy: -0.925
local terms energy: -148.364032
where:
bonds (distance) C4'-P energy: -32.614
bonds (distance) P-C4' energy: -33.369
flat angles C4'-P-C4' energy: -26.293
flat angles P-C4'-P energy: -23.099
tors. eta vs tors. theta energy: -32.990
Dist. restrs. and SS energy: 8.711 (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: 5
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -320.582565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.582565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.797459 (E_RNA)
where:
Base-Base interactions energy: -195.460
where: short stacking energy: -89.945
Base-Backbone interact. energy: -0.884
local terms energy: -140.453106
where:
bonds (distance) C4'-P energy: -33.279
bonds (distance) P-C4' energy: -36.031
flat angles C4'-P-C4' energy: -31.931
flat angles P-C4'-P energy: -12.941
tors. eta vs tors. theta energy: -26.271
Dist. restrs. and SS energy: 16.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -322.955655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.955655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.648773 (E_RNA)
where:
Base-Base interactions energy: -215.339
where: short stacking energy: -107.112
Base-Backbone interact. energy: -1.615
local terms energy: -118.774914
where:
bonds (distance) C4'-P energy: -23.989
bonds (distance) P-C4' energy: -28.127
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -7.816
tors. eta vs tors. theta energy: -28.476
Dist. restrs. and SS energy: 11.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.080 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -183.843530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.843530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.814306 (E_RNA)
where:
Base-Base interactions energy: -97.955
where: short stacking energy: -59.813
Base-Backbone interact. energy: 0.284
local terms energy: -103.143445
where:
bonds (distance) C4'-P energy: -24.681
bonds (distance) P-C4' energy: -29.713
flat angles C4'-P-C4' energy: -26.244
flat angles P-C4'-P energy: -16.225
tors. eta vs tors. theta energy: -6.281
Dist. restrs. and SS energy: 16.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -148.644437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.644437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.141076 (E_RNA)
where:
Base-Base interactions energy: -51.077
where: short stacking energy: -32.732
Base-Backbone interact. energy: -0.460
local terms energy: -111.603615
where:
bonds (distance) C4'-P energy: -36.735
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -31.915
flat angles P-C4'-P energy: -17.083
tors. eta vs tors. theta energy: 3.531
Dist. restrs. and SS energy: 14.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -150.868865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.868865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.261149 (E_RNA)
where:
Base-Base interactions energy: -84.019
where: short stacking energy: -53.833
Base-Backbone interact. energy: 3.422
local terms energy: -82.663979
where:
bonds (distance) C4'-P energy: -22.800
bonds (distance) P-C4' energy: -32.029
flat angles C4'-P-C4' energy: -17.806
flat angles P-C4'-P energy: -8.558
tors. eta vs tors. theta energy: -1.471
Dist. restrs. and SS energy: 12.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -524.723703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.723703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.398490 (E_RNA)
where:
Base-Base interactions energy: -376.313
where: short stacking energy: -133.011
Base-Backbone interact. energy: 1.317
local terms energy: -163.403146
where:
bonds (distance) C4'-P energy: -30.845
bonds (distance) P-C4' energy: -35.022
flat angles C4'-P-C4' energy: -34.798
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -39.143
Dist. restrs. and SS energy: 13.675 (S_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: 444
Temperature: 0.950000
Total energy: -502.845248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.845248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.922455 (E_RNA)
where:
Base-Base interactions energy: -348.563
where: short stacking energy: -149.107
Base-Backbone interact. energy: -0.561
local terms energy: -163.798838
where:
bonds (distance) C4'-P energy: -32.741
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -24.382
tors. eta vs tors. theta energy: -42.858
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: 3, replica: 9
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -434.805071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.805071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.329353 (E_RNA)
where:
Base-Base interactions energy: -292.479
where: short stacking energy: -123.957
Base-Backbone interact. energy: -0.244
local terms energy: -150.607167
where:
bonds (distance) C4'-P energy: -28.662
bonds (distance) P-C4' energy: -31.954
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -37.531
Dist. restrs. and SS energy: 8.524 (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: 10
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -431.888781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.888781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.988025 (E_RNA)
where:
Base-Base interactions energy: -296.068
where: short stacking energy: -136.357
Base-Backbone interact. energy: -1.107
local terms energy: -151.813455
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -34.309
flat angles C4'-P-C4' energy: -30.055
flat angles P-C4'-P energy: -19.648
tors. eta vs tors. theta energy: -37.140
Dist. restrs. and SS energy: 17.099 (S_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: 444
Temperature: 1.100000
Total energy: -414.603755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.603755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.357531 (E_RNA)
where:
Base-Base interactions energy: -279.417
where: short stacking energy: -119.783
Base-Backbone interact. energy: -0.206
local terms energy: -145.734489
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -17.827
tors. eta vs tors. theta energy: -37.853
Dist. restrs. and SS energy: 10.754 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -320.657964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.657964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.356495 (E_RNA)
where:
Base-Base interactions energy: -203.286
where: short stacking energy: -98.255
Base-Backbone interact. energy: -0.441
local terms energy: -131.630123
where:
bonds (distance) C4'-P energy: -30.070
bonds (distance) P-C4' energy: -32.345
flat angles C4'-P-C4' energy: -30.580
flat angles P-C4'-P energy: -19.862
tors. eta vs tors. theta energy: -18.773
Dist. restrs. and SS energy: 14.699 (S_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: 444
Temperature: 1.200000
Total energy: -340.732887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.732887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.832686 (E_RNA)
where:
Base-Base interactions energy: -237.673
where: short stacking energy: -103.162
Base-Backbone interact. energy: 1.093
local terms energy: -115.252065
where:
bonds (distance) C4'-P energy: -17.736
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -25.524
flat angles P-C4'-P energy: -21.530
tors. eta vs tors. theta energy: -22.625
Dist. restrs. and SS energy: 11.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -145.333021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.333021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.365272 (E_RNA)
where:
Base-Base interactions energy: -73.556
where: short stacking energy: -42.030
Base-Backbone interact. energy: 0.390
local terms energy: -90.829411
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -29.365
flat angles C4'-P-C4' energy: -26.261
flat angles P-C4'-P energy: -13.501
tors. eta vs tors. theta energy: 6.206
Dist. restrs. and SS energy: 18.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.630 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 444
Temperature: 1.300000
Total energy: -168.131934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.131934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.854022 (E_RNA)
where:
Base-Base interactions energy: -76.721
where: short stacking energy: -36.771
Base-Backbone interact. energy: -0.064
local terms energy: -108.068723
where:
bonds (distance) C4'-P energy: -28.090
bonds (distance) P-C4' energy: -31.002
flat angles C4'-P-C4' energy: -28.374
flat angles P-C4'-P energy: -16.809
tors. eta vs tors. theta energy: -3.793
Dist. restrs. and SS energy: 16.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 444
Temperature: 1.350000
Total energy: -127.146680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.146680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.827440 (E_RNA)
where:
Base-Base interactions energy: -42.098
where: short stacking energy: -27.957
Base-Backbone interact. energy: -0.082
local terms energy: -96.646842
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -32.642
flat angles C4'-P-C4' energy: -24.096
flat angles P-C4'-P energy: -9.431
tors. eta vs tors. theta energy: 1.985
Dist. restrs. and SS energy: 11.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -531.307438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.307438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.335148 (E_RNA)
where:
Base-Base interactions energy: -376.205
where: short stacking energy: -148.135
Base-Backbone interact. energy: -2.732
local terms energy: -164.398092
where:
bonds (distance) C4'-P energy: -32.095
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -28.918
flat angles P-C4'-P energy: -28.870
tors. eta vs tors. theta energy: -42.984
Dist. restrs. and SS energy: 12.028 (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: 1
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -493.630742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.630742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.123999 (E_RNA)
where:
Base-Base interactions energy: -335.544
where: short stacking energy: -140.119
Base-Backbone interact. energy: -0.225
local terms energy: -167.355562
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -35.611
flat angles C4'-P-C4' energy: -35.790
flat angles P-C4'-P energy: -27.002
tors. eta vs tors. theta energy: -38.350
Dist. restrs. and SS energy: 9.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -448.008687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.008687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.257532 (E_RNA)
where:
Base-Base interactions energy: -300.657
where: short stacking energy: -122.487
Base-Backbone interact. energy: -0.952
local terms energy: -154.649345
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -36.644
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -36.964
Dist. restrs. and SS energy: 8.249 (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: 8
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -420.041362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.041362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.893130 (E_RNA)
where:
Base-Base interactions energy: -292.167
where: short stacking energy: -94.651
Base-Backbone interact. energy: -0.565
local terms energy: -137.160368
where:
bonds (distance) C4'-P energy: -24.012
bonds (distance) P-C4' energy: -32.509
flat angles C4'-P-C4' energy: -30.712
flat angles P-C4'-P energy: -21.283
tors. eta vs tors. theta energy: -28.644
Dist. restrs. and SS energy: 9.852 (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: 10
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -408.030100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.030100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.396958 (E_RNA)
where:
Base-Base interactions energy: -282.496
where: short stacking energy: -113.382
Base-Backbone interact. energy: 0.938
local terms energy: -143.466023
where:
bonds (distance) C4'-P energy: -25.248
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -35.227
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -30.009
Dist. restrs. and SS energy: 16.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -345.801672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.801672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.725258 (E_RNA)
where:
Base-Base interactions energy: -217.998
where: short stacking energy: -108.311
Base-Backbone interact. energy: 0.371
local terms energy: -142.098341
where:
bonds (distance) C4'-P energy: -27.065
bonds (distance) P-C4' energy: -26.616
flat angles C4'-P-C4' energy: -37.223
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -26.009
Dist. restrs. and SS energy: 13.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -328.368979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.368979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.009144 (E_RNA)
where:
Base-Base interactions energy: -224.122
where: short stacking energy: -86.587
Base-Backbone interact. energy: -0.551
local terms energy: -117.335857
where:
bonds (distance) C4'-P energy: -31.545
bonds (distance) P-C4' energy: -23.633
flat angles C4'-P-C4' energy: -31.294
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -19.900
Dist. restrs. and SS energy: 13.640 (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: 4
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -148.504997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.504997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.728571 (E_RNA)
where:
Base-Base interactions energy: -67.585
where: short stacking energy: -55.841
Base-Backbone interact. energy: -1.273
local terms energy: -89.870700
where:
bonds (distance) C4'-P energy: -22.384
bonds (distance) P-C4' energy: -25.175
flat angles C4'-P-C4' energy: -18.114
flat angles P-C4'-P energy: -20.869
tors. eta vs tors. theta energy: -3.328
Dist. restrs. and SS energy: 10.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 445
Temperature: 1.300000
Total energy: -156.395538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.395538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.887086 (E_RNA)
where:
Base-Base interactions energy: -83.321
where: short stacking energy: -22.748
Base-Backbone interact. energy: 0.840
local terms energy: -87.406516
where:
bonds (distance) C4'-P energy: -18.477
bonds (distance) P-C4' energy: -29.902
flat angles C4'-P-C4' energy: -19.101
flat angles P-C4'-P energy: -21.782
tors. eta vs tors. theta energy: 1.856
Dist. restrs. and SS energy: 13.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -146.480397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.480397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.379647 (E_RNA)
where:
Base-Base interactions energy: -54.953
where: short stacking energy: -31.388
Base-Backbone interact. energy: 2.225
local terms energy: -109.651535
where:
bonds (distance) C4'-P energy: -31.621
bonds (distance) P-C4' energy: -32.758
flat angles C4'-P-C4' energy: -20.910
flat angles P-C4'-P energy: -17.641
tors. eta vs tors. theta energy: -6.721
Dist. restrs. and SS energy: 15.899 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -529.258483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.258483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.995502 (E_RNA)
where:
Base-Base interactions energy: -378.382
where: short stacking energy: -154.055
Base-Backbone interact. energy: -1.511
local terms energy: -162.102512
where:
bonds (distance) C4'-P energy: -33.898
bonds (distance) P-C4' energy: -34.229
flat angles C4'-P-C4' energy: -28.883
flat angles P-C4'-P energy: -21.866
tors. eta vs tors. theta energy: -43.226
Dist. restrs. and SS energy: 12.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -495.478761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.478761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.639995 (E_RNA)
where:
Base-Base interactions energy: -333.176
where: short stacking energy: -135.003
Base-Backbone interact. energy: -0.601
local terms energy: -172.862959
where:
bonds (distance) C4'-P energy: -26.603
bonds (distance) P-C4' energy: -40.571
flat angles C4'-P-C4' energy: -37.358
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -42.334
Dist. restrs. and SS energy: 11.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -434.429329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.429329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.322514 (E_RNA)
where:
Base-Base interactions energy: -277.591
where: short stacking energy: -113.976
Base-Backbone interact. energy: -1.091
local terms energy: -161.640397
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -37.205
flat angles C4'-P-C4' energy: -35.425
flat angles P-C4'-P energy: -19.720
tors. eta vs tors. theta energy: -35.700
Dist. restrs. and SS energy: 5.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -454.516112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.516112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.433793 (E_RNA)
where:
Base-Base interactions energy: -298.082
where: short stacking energy: -125.452
Base-Backbone interact. energy: -0.023
local terms energy: -162.328537
where:
bonds (distance) C4'-P energy: -24.559
bonds (distance) P-C4' energy: -34.411
flat angles C4'-P-C4' energy: -37.151
flat angles P-C4'-P energy: -21.964
tors. eta vs tors. theta energy: -44.243
Dist. restrs. and SS energy: 5.918 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -425.544529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.544529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.014040 (E_RNA)
where:
Base-Base interactions energy: -294.521
where: short stacking energy: -106.964
Base-Backbone interact. energy: -0.366
local terms energy: -146.126191
where:
bonds (distance) C4'-P energy: -32.053
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -28.269
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -30.207
Dist. restrs. and SS energy: 15.470 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -344.693687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.693687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.694480 (E_RNA)
where:
Base-Base interactions energy: -230.438
where: short stacking energy: -87.647
Base-Backbone interact. energy: -1.158
local terms energy: -130.097845
where:
bonds (distance) C4'-P energy: -30.390
bonds (distance) P-C4' energy: -27.570
flat angles C4'-P-C4' energy: -30.151
flat angles P-C4'-P energy: -20.815
tors. eta vs tors. theta energy: -21.171
Dist. restrs. and SS energy: 17.001 (S_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: 446
Temperature: 1.200000
Total energy: -314.203524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.203524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.513120 (E_RNA)
where:
Base-Base interactions energy: -203.026
where: short stacking energy: -97.267
Base-Backbone interact. energy: -0.334
local terms energy: -126.162112
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -31.824
flat angles C4'-P-C4' energy: -26.236
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -21.213
Dist. restrs. and SS energy: 15.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -176.949607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.949607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.531473 (E_RNA)
where:
Base-Base interactions energy: -86.167
where: short stacking energy: -60.804
Base-Backbone interact. energy: -0.131
local terms energy: -110.233053
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -29.075
flat angles P-C4'-P energy: -17.161
tors. eta vs tors. theta energy: 2.006
Dist. restrs. and SS energy: 19.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -155.983534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.983534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.211151 (E_RNA)
where:
Base-Base interactions energy: -77.004
where: short stacking energy: -46.444
Base-Backbone interact. energy: 4.335
local terms energy: -96.542040
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -26.835
flat angles P-C4'-P energy: -5.444
tors. eta vs tors. theta energy: -2.811
Dist. restrs. and SS energy: 13.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 446
Temperature: 1.350000
Total energy: -151.501610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.692632 (E_RNA)
where:
Base-Base interactions energy: -71.586
where: short stacking energy: -54.021
Base-Backbone interact. energy: -0.352
local terms energy: -88.089619
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -15.360
flat angles P-C4'-P energy: -10.132
tors. eta vs tors. theta energy: -3.623
Dist. restrs. and SS energy: 8.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -529.407417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.407417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.557691 (E_RNA)
where:
Base-Base interactions energy: -369.467
where: short stacking energy: -138.588
Base-Backbone interact. energy: -1.140
local terms energy: -172.950589
where:
bonds (distance) C4'-P energy: -35.347
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -31.698
flat angles P-C4'-P energy: -28.886
tors. eta vs tors. theta energy: -42.335
Dist. restrs. and SS energy: 14.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -495.006426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.006426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.582260 (E_RNA)
where:
Base-Base interactions energy: -351.919
where: short stacking energy: -155.014
Base-Backbone interact. energy: 0.989
local terms energy: -151.652684
where:
bonds (distance) C4'-P energy: -29.847
bonds (distance) P-C4' energy: -34.489
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -15.818
tors. eta vs tors. theta energy: -42.143
Dist. restrs. and SS energy: 7.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -450.196742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.196742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.948118 (E_RNA)
where:
Base-Base interactions energy: -310.032
where: short stacking energy: -124.688
Base-Backbone interact. energy: 0.068
local terms energy: -146.984036
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -34.234
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -31.912
Dist. restrs. and SS energy: 6.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -436.926480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.926480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.204813 (E_RNA)
where:
Base-Base interactions energy: -288.622
where: short stacking energy: -134.689
Base-Backbone interact. energy: 0.355
local terms energy: -157.937708
where:
bonds (distance) C4'-P energy: -31.151
bonds (distance) P-C4' energy: -30.764
flat angles C4'-P-C4' energy: -36.203
flat angles P-C4'-P energy: -17.441
tors. eta vs tors. theta energy: -42.379
Dist. restrs. and SS energy: 9.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -417.599944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.599944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.355399 (E_RNA)
where:
Base-Base interactions energy: -288.794
where: short stacking energy: -109.656
Base-Backbone interact. energy: -0.729
local terms energy: -142.832269
where:
bonds (distance) C4'-P energy: -32.637
bonds (distance) P-C4' energy: -25.823
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: -29.908
Dist. restrs. and SS energy: 14.755 (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: 2
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -353.732772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.732772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.652419 (E_RNA)
where:
Base-Base interactions energy: -250.534
where: short stacking energy: -98.284
Base-Backbone interact. energy: -0.282
local terms energy: -118.835994
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -32.103
flat angles C4'-P-C4' energy: -27.090
flat angles P-C4'-P energy: -18.155
tors. eta vs tors. theta energy: -15.356
Dist. restrs. and SS energy: 15.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -323.104045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.104045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.977819 (E_RNA)
where:
Base-Base interactions energy: -210.771
where: short stacking energy: -87.554
Base-Backbone interact. energy: -0.454
local terms energy: -127.752461
where:
bonds (distance) C4'-P energy: -31.440
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -24.937
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -23.152
Dist. restrs. and SS energy: 15.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -236.214437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.214437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.908902 (E_RNA)
where:
Base-Base interactions energy: -158.072
where: short stacking energy: -64.961
Base-Backbone interact. energy: -0.624
local terms energy: -103.213173
where:
bonds (distance) C4'-P energy: -25.981
bonds (distance) P-C4' energy: -23.719
flat angles C4'-P-C4' energy: -28.850
flat angles P-C4'-P energy: -14.426
tors. eta vs tors. theta energy: -10.237
Dist. restrs. and SS energy: 25.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -158.964905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.964905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.349151 (E_RNA)
where:
Base-Base interactions energy: -68.495
where: short stacking energy: -47.082
Base-Backbone interact. energy: 0.614
local terms energy: -101.467341
where:
bonds (distance) C4'-P energy: -24.997
bonds (distance) P-C4' energy: -34.972
flat angles C4'-P-C4' energy: -23.215
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -0.472
Dist. restrs. and SS energy: 10.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 447
Temperature: 1.350000
Total energy: -144.008028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.008028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.938053 (E_RNA)
where:
Base-Base interactions energy: -59.798
where: short stacking energy: -42.842
Base-Backbone interact. energy: 4.906
local terms energy: -99.046045
where:
bonds (distance) C4'-P energy: -30.663
bonds (distance) P-C4' energy: -30.739
flat angles C4'-P-C4' energy: -23.283
flat angles P-C4'-P energy: -9.603
tors. eta vs tors. theta energy: -4.758
Dist. restrs. and SS energy: 9.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -536.622149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.622149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.865622 (E_RNA)
where:
Base-Base interactions energy: -381.927
where: short stacking energy: -140.540
Base-Backbone interact. energy: -0.014
local terms energy: -167.924896
where:
bonds (distance) C4'-P energy: -25.709
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -38.499
flat angles P-C4'-P energy: -25.709
tors. eta vs tors. theta energy: -44.559
Dist. restrs. and SS energy: 13.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -504.287030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.287030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.979095 (E_RNA)
where:
Base-Base interactions energy: -343.618
where: short stacking energy: -141.526
Base-Backbone interact. energy: -1.391
local terms energy: -169.970063
where:
bonds (distance) C4'-P energy: -36.250
bonds (distance) P-C4' energy: -27.621
flat angles C4'-P-C4' energy: -38.317
flat angles P-C4'-P energy: -27.693
tors. eta vs tors. theta energy: -40.088
Dist. restrs. and SS energy: 10.692 (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: 9
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -438.553566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.553566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.700544 (E_RNA)
where:
Base-Base interactions energy: -280.936
where: short stacking energy: -132.441
Base-Backbone interact. energy: 0.172
local terms energy: -165.935838
where:
bonds (distance) C4'-P energy: -30.545
bonds (distance) P-C4' energy: -30.525
flat angles C4'-P-C4' energy: -37.982
flat angles P-C4'-P energy: -22.775
tors. eta vs tors. theta energy: -44.109
Dist. restrs. and SS energy: 8.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -453.340370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.340370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.703255 (E_RNA)
where:
Base-Base interactions energy: -309.243
where: short stacking energy: -125.510
Base-Backbone interact. energy: -1.139
local terms energy: -151.321441
where:
bonds (distance) C4'-P energy: -32.390
bonds (distance) P-C4' energy: -35.583
flat angles C4'-P-C4' energy: -32.561
flat angles P-C4'-P energy: -18.373
tors. eta vs tors. theta energy: -32.415
Dist. restrs. and SS energy: 8.363 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -416.786330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.786330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.845219 (E_RNA)
where:
Base-Base interactions energy: -286.640
where: short stacking energy: -113.751
Base-Backbone interact. energy: -0.556
local terms energy: -144.649488
where:
bonds (distance) C4'-P energy: -26.601
bonds (distance) P-C4' energy: -35.917
flat angles C4'-P-C4' energy: -32.470
flat angles P-C4'-P energy: -15.993
tors. eta vs tors. theta energy: -33.669
Dist. restrs. and SS energy: 15.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -340.492446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.492446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.658015 (E_RNA)
where:
Base-Base interactions energy: -224.776
where: short stacking energy: -81.561
Base-Backbone interact. energy: -0.853
local terms energy: -134.029025
where:
bonds (distance) C4'-P energy: -32.340
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -30.080
flat angles P-C4'-P energy: -20.792
tors. eta vs tors. theta energy: -19.598
Dist. restrs. and SS energy: 19.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -298.479857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.479857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.952689 (E_RNA)
where:
Base-Base interactions energy: -198.886
where: short stacking energy: -81.216
Base-Backbone interact. energy: -0.674
local terms energy: -112.392840
where:
bonds (distance) C4'-P energy: -25.541
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -27.287
flat angles P-C4'-P energy: -14.305
tors. eta vs tors. theta energy: -12.572
Dist. restrs. and SS energy: 13.473 (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: 4
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -257.085679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.085679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.049986 (E_RNA)
where:
Base-Base interactions energy: -158.533
where: short stacking energy: -72.378
Base-Backbone interact. energy: -0.987
local terms energy: -120.530569
where:
bonds (distance) C4'-P energy: -25.496
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -19.470
Dist. restrs. and SS energy: 22.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -149.744638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.744638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.266964 (E_RNA)
where:
Base-Base interactions energy: -69.316
where: short stacking energy: -43.272
Base-Backbone interact. energy: -0.645
local terms energy: -96.485842
where:
bonds (distance) C4'-P energy: -19.793
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -28.328
flat angles P-C4'-P energy: -15.208
tors. eta vs tors. theta energy: -1.121
Dist. restrs. and SS energy: 16.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.180 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -144.301792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.301792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.433552 (E_RNA)
where:
Base-Base interactions energy: -69.275
where: short stacking energy: -45.296
Base-Backbone interact. energy: 0.377
local terms energy: -95.535346
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -26.675
flat angles C4'-P-C4' energy: -26.017
flat angles P-C4'-P energy: -14.380
tors. eta vs tors. theta energy: -2.222
Dist. restrs. and SS energy: 20.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -542.289811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.289811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.920019 (E_RNA)
where:
Base-Base interactions energy: -393.892
where: short stacking energy: -149.728
Base-Backbone interact. energy: -2.064
local terms energy: -159.963870
where:
bonds (distance) C4'-P energy: -31.602
bonds (distance) P-C4' energy: -27.455
flat angles C4'-P-C4' energy: -35.099
flat angles P-C4'-P energy: -22.187
tors. eta vs tors. theta energy: -43.621
Dist. restrs. and SS energy: 13.630 (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: 1
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -494.466590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.466590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.311374 (E_RNA)
where:
Base-Base interactions energy: -343.356
where: short stacking energy: -147.833
Base-Backbone interact. energy: 0.356
local terms energy: -157.311266
where:
bonds (distance) C4'-P energy: -32.525
bonds (distance) P-C4' energy: -34.542
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -21.620
tors. eta vs tors. theta energy: -39.359
Dist. restrs. and SS energy: 5.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 449
Temperature: 1.000000
Total energy: -469.554284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.554284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.095318 (E_RNA)
where:
Base-Base interactions energy: -298.979
where: short stacking energy: -146.809
Base-Backbone interact. energy: -1.053
local terms energy: -174.063128
where:
bonds (distance) C4'-P energy: -28.233
bonds (distance) P-C4' energy: -35.920
flat angles C4'-P-C4' energy: -35.276
flat angles P-C4'-P energy: -22.773
tors. eta vs tors. theta energy: -51.861
Dist. restrs. and SS energy: 4.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -452.557474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.557474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.611369 (E_RNA)
where:
Base-Base interactions energy: -309.743
where: short stacking energy: -135.161
Base-Backbone interact. energy: -0.697
local terms energy: -152.170812
where:
bonds (distance) C4'-P energy: -34.018
bonds (distance) P-C4' energy: -27.246
flat angles C4'-P-C4' energy: -37.270
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -33.737
Dist. restrs. and SS energy: 10.054 (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: 10
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -450.134342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.134342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.363702 (E_RNA)
where:
Base-Base interactions energy: -320.590
where: short stacking energy: -132.609
Base-Backbone interact. energy: -0.597
local terms energy: -152.176334
where:
bonds (distance) C4'-P energy: -28.125
bonds (distance) P-C4' energy: -30.154
flat angles C4'-P-C4' energy: -37.090
flat angles P-C4'-P energy: -23.488
tors. eta vs tors. theta energy: -33.319
Dist. restrs. and SS energy: 23.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -340.335495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.335495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.226223 (E_RNA)
where:
Base-Base interactions energy: -212.863
where: short stacking energy: -86.256
Base-Backbone interact. energy: -0.946
local terms energy: -134.417245
where:
bonds (distance) C4'-P energy: -28.712
bonds (distance) P-C4' energy: -34.716
flat angles C4'-P-C4' energy: -33.115
flat angles P-C4'-P energy: -22.369
tors. eta vs tors. theta energy: -15.504
Dist. restrs. and SS energy: 7.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -268.230921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.230921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.814304 (E_RNA)
where:
Base-Base interactions energy: -170.610
where: short stacking energy: -83.453
Base-Backbone interact. energy: 4.056
local terms energy: -115.260893
where:
bonds (distance) C4'-P energy: -25.711
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -23.963
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -13.412
Dist. restrs. and SS energy: 13.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -225.039418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.039418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.656701 (E_RNA)
where:
Base-Base interactions energy: -132.044
where: short stacking energy: -63.980
Base-Backbone interact. energy: -0.338
local terms energy: -107.274706
where:
bonds (distance) C4'-P energy: -16.546
bonds (distance) P-C4' energy: -38.377
flat angles C4'-P-C4' energy: -27.927
flat angles P-C4'-P energy: -17.114
tors. eta vs tors. theta energy: -7.311
Dist. restrs. and SS energy: 14.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 449
Temperature: 1.300000
Total energy: -172.185748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.185748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.222673 (E_RNA)
where:
Base-Base interactions energy: -91.381
where: short stacking energy: -49.748
Base-Backbone interact. energy: -1.219
local terms energy: -95.903567
where:
bonds (distance) C4'-P energy: -26.227
bonds (distance) P-C4' energy: -26.540
flat angles C4'-P-C4' energy: -28.277
flat angles P-C4'-P energy: -11.204
tors. eta vs tors. theta energy: -3.655
Dist. restrs. and SS energy: 15.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.281 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -133.660868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.660868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.358370 (E_RNA)
where:
Base-Base interactions energy: -60.268
where: short stacking energy: -34.497
Base-Backbone interact. energy: 0.889
local terms energy: -92.979807
where:
bonds (distance) C4'-P energy: -26.842
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -24.195
flat angles P-C4'-P energy: -16.569
tors. eta vs tors. theta energy: 3.057
Dist. restrs. and SS energy: 18.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -538.224681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.224681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.413990 (E_RNA)
where:
Base-Base interactions energy: -382.412
where: short stacking energy: -151.623
Base-Backbone interact. energy: -0.761
local terms energy: -168.240825
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -34.805
flat angles C4'-P-C4' energy: -34.182
flat angles P-C4'-P energy: -26.853
tors. eta vs tors. theta energy: -41.825
Dist. restrs. and SS energy: 13.189 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -484.171636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.171636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.298697 (E_RNA)
where:
Base-Base interactions energy: -338.692
where: short stacking energy: -136.944
Base-Backbone interact. energy: -2.111
local terms energy: -150.496305
where:
bonds (distance) C4'-P energy: -26.138
bonds (distance) P-C4' energy: -33.643
flat angles C4'-P-C4' energy: -31.677
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: -40.427
Dist. restrs. and SS energy: 7.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -454.561866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.561866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.409072 (E_RNA)
where:
Base-Base interactions energy: -318.439
where: short stacking energy: -131.654
Base-Backbone interact. energy: 0.099
local terms energy: -146.069738
where:
bonds (distance) C4'-P energy: -26.935
bonds (distance) P-C4' energy: -27.503
flat angles C4'-P-C4' energy: -31.187
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -37.628
Dist. restrs. and SS energy: 9.847 (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: 9
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -450.155969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.155969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.364379 (E_RNA)
where:
Base-Base interactions energy: -291.677
where: short stacking energy: -124.902
Base-Backbone interact. energy: -0.739
local terms energy: -167.947432
where:
bonds (distance) C4'-P energy: -36.773
bonds (distance) P-C4' energy: -33.635
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -42.537
Dist. restrs. and SS energy: 10.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -437.105171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.105171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.325050 (E_RNA)
where:
Base-Base interactions energy: -294.371
where: short stacking energy: -117.764
Base-Backbone interact. energy: -0.752
local terms energy: -158.202687
where:
bonds (distance) C4'-P energy: -34.844
bonds (distance) P-C4' energy: -35.374
flat angles C4'-P-C4' energy: -31.035
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -37.276
Dist. restrs. and SS energy: 16.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -369.628961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.628961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.203807 (E_RNA)
where:
Base-Base interactions energy: -244.166
where: short stacking energy: -104.068
Base-Backbone interact. energy: -1.051
local terms energy: -137.987323
where:
bonds (distance) C4'-P energy: -28.206
bonds (distance) P-C4' energy: -33.439
flat angles C4'-P-C4' energy: -33.659
flat angles P-C4'-P energy: -16.962
tors. eta vs tors. theta energy: -25.721
Dist. restrs. and SS energy: 13.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -223.862400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.862400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.615613 (E_RNA)
where:
Base-Base interactions energy: -129.866
where: short stacking energy: -56.195
Base-Backbone interact. energy: -1.198
local terms energy: -105.551358
where:
bonds (distance) C4'-P energy: -23.287
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -29.919
flat angles P-C4'-P energy: -12.643
tors. eta vs tors. theta energy: -5.808
Dist. restrs. and SS energy: 12.753 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -223.448745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.448745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.387836 (E_RNA)
where:
Base-Base interactions energy: -127.339
where: short stacking energy: -72.225
Base-Backbone interact. energy: 0.635
local terms energy: -118.683318
where:
bonds (distance) C4'-P energy: -28.756
bonds (distance) P-C4' energy: -28.003
flat angles C4'-P-C4' energy: -26.024
flat angles P-C4'-P energy: -16.707
tors. eta vs tors. theta energy: -19.194
Dist. restrs. and SS energy: 21.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -149.912580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.912580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.068461 (E_RNA)
where:
Base-Base interactions energy: -68.484
where: short stacking energy: -36.521
Base-Backbone interact. energy: 0.380
local terms energy: -92.965120
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -24.398
flat angles C4'-P-C4' energy: -27.492
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: 6.173
Dist. restrs. and SS energy: 11.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 450
Temperature: 1.350000
Total energy: -140.515156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.515156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.861499 (E_RNA)
where:
Base-Base interactions energy: -74.675
where: short stacking energy: -49.840
Base-Backbone interact. energy: 2.912
local terms energy: -85.098996
where:
bonds (distance) C4'-P energy: -27.423
bonds (distance) P-C4' energy: -26.930
flat angles C4'-P-C4' energy: -22.995
flat angles P-C4'-P energy: -11.240
tors. eta vs tors. theta energy: 3.489
Dist. restrs. and SS energy: 16.346 (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: 3
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -535.602821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.602821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.350619 (E_RNA)
where:
Base-Base interactions energy: -374.460
where: short stacking energy: -147.434
Base-Backbone interact. energy: -1.434
local terms energy: -170.456694
where:
bonds (distance) C4'-P energy: -32.566
bonds (distance) P-C4' energy: -27.613
flat angles C4'-P-C4' energy: -37.833
flat angles P-C4'-P energy: -22.206
tors. eta vs tors. theta energy: -50.238
Dist. restrs. and SS energy: 10.748 (S_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: 451
Temperature: 0.950000
Total energy: -502.815448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.815448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.537770 (E_RNA)
where:
Base-Base interactions energy: -354.976
where: short stacking energy: -141.952
Base-Backbone interact. energy: -0.238
local terms energy: -157.323261
where:
bonds (distance) C4'-P energy: -33.276
bonds (distance) P-C4' energy: -31.609
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -19.843
tors. eta vs tors. theta energy: -38.469
Dist. restrs. and SS energy: 9.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -480.675161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.675161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.319214 (E_RNA)
where:
Base-Base interactions energy: -324.765
where: short stacking energy: -125.744
Base-Backbone interact. energy: -0.485
local terms energy: -167.068880
where:
bonds (distance) C4'-P energy: -33.927
bonds (distance) P-C4' energy: -36.107
flat angles C4'-P-C4' energy: -33.591
flat angles P-C4'-P energy: -23.168
tors. eta vs tors. theta energy: -40.276
Dist. restrs. and SS energy: 11.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -446.938459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.938459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.441416 (E_RNA)
where:
Base-Base interactions energy: -321.506
where: short stacking energy: -138.153
Base-Backbone interact. energy: -0.243
local terms energy: -144.691819
where:
bonds (distance) C4'-P energy: -26.998
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: -40.084
Dist. restrs. and SS energy: 19.503 (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: 9
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -422.391073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.391073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.007564 (E_RNA)
where:
Base-Base interactions energy: -279.332
where: short stacking energy: -114.079
Base-Backbone interact. energy: -0.534
local terms energy: -155.142162
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -35.843
flat angles C4'-P-C4' energy: -30.977
flat angles P-C4'-P energy: -23.951
tors. eta vs tors. theta energy: -33.754
Dist. restrs. and SS energy: 12.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -334.059167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.059167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.739529 (E_RNA)
where:
Base-Base interactions energy: -214.413
where: short stacking energy: -94.737
Base-Backbone interact. energy: -1.262
local terms energy: -133.063778
where:
bonds (distance) C4'-P energy: -27.859
bonds (distance) P-C4' energy: -35.393
flat angles C4'-P-C4' energy: -23.953
flat angles P-C4'-P energy: -21.520
tors. eta vs tors. theta energy: -24.338
Dist. restrs. and SS energy: 14.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -242.000561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.000561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.682178 (E_RNA)
where:
Base-Base interactions energy: -153.769
where: short stacking energy: -74.811
Base-Backbone interact. energy: -1.076
local terms energy: -97.836578
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -19.365
flat angles P-C4'-P energy: -11.956
tors. eta vs tors. theta energy: -6.656
Dist. restrs. and SS energy: 10.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -224.510183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.510183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.542594 (E_RNA)
where:
Base-Base interactions energy: -141.161
where: short stacking energy: -74.707
Base-Backbone interact. energy: -2.468
local terms energy: -103.914284
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -29.610
flat angles C4'-P-C4' energy: -28.145
flat angles P-C4'-P energy: -9.935
tors. eta vs tors. theta energy: -6.245
Dist. restrs. and SS energy: 23.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -155.032367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.032367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.479210 (E_RNA)
where:
Base-Base interactions energy: -60.065
where: short stacking energy: -41.454
Base-Backbone interact. energy: -0.171
local terms energy: -110.242649
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -36.487
flat angles C4'-P-C4' energy: -31.633
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: 5.392
Dist. restrs. and SS energy: 15.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -146.483998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.483998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.161311 (E_RNA)
where:
Base-Base interactions energy: -75.489
where: short stacking energy: -45.627
Base-Backbone interact. energy: 0.144
local terms energy: -82.815558
where:
bonds (distance) C4'-P energy: -17.444
bonds (distance) P-C4' energy: -30.919
flat angles C4'-P-C4' energy: -24.243
flat angles P-C4'-P energy: -10.273
tors. eta vs tors. theta energy: 0.063
Dist. restrs. and SS energy: 11.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -536.015976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.015976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.634180 (E_RNA)
where:
Base-Base interactions energy: -364.663
where: short stacking energy: -137.848
Base-Backbone interact. energy: 0.367
local terms energy: -183.719536
where:
bonds (distance) C4'-P energy: -37.361
bonds (distance) P-C4' energy: -32.063
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -32.174
tors. eta vs tors. theta energy: -47.588
Dist. restrs. and SS energy: 11.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -501.610620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.610620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.778329 (E_RNA)
where:
Base-Base interactions energy: -358.258
where: short stacking energy: -139.511
Base-Backbone interact. energy: -0.630
local terms energy: -151.889866
where:
bonds (distance) C4'-P energy: -29.330
bonds (distance) P-C4' energy: -29.586
flat angles C4'-P-C4' energy: -30.247
flat angles P-C4'-P energy: -18.839
tors. eta vs tors. theta energy: -43.888
Dist. restrs. and SS energy: 9.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -465.306666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.306666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.618914 (E_RNA)
where:
Base-Base interactions energy: -315.731
where: short stacking energy: -111.575
Base-Backbone interact. energy: -0.646
local terms energy: -157.241973
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -34.335
flat angles C4'-P-C4' energy: -34.872
flat angles P-C4'-P energy: -23.299
tors. eta vs tors. theta energy: -34.343
Dist. restrs. and SS energy: 8.312 (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: 10
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -437.630673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.630673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.460243 (E_RNA)
where:
Base-Base interactions energy: -292.192
where: short stacking energy: -126.486
Base-Backbone interact. energy: 0.495
local terms energy: -162.780180
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -34.577
flat angles C4'-P-C4' energy: -34.977
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -42.408
Dist. restrs. and SS energy: 16.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -405.469640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.469640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.383306 (E_RNA)
where:
Base-Base interactions energy: -269.382
where: short stacking energy: -111.951
Base-Backbone interact. energy: -0.436
local terms energy: -144.565504
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -30.838
flat angles C4'-P-C4' energy: -37.078
flat angles P-C4'-P energy: -15.219
tors. eta vs tors. theta energy: -28.971
Dist. restrs. and SS energy: 8.914 (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: 2
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -346.397497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.397497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.266809 (E_RNA)
where:
Base-Base interactions energy: -240.014
where: short stacking energy: -118.274
Base-Backbone interact. energy: -0.515
local terms energy: -123.737859
where:
bonds (distance) C4'-P energy: -22.959
bonds (distance) P-C4' energy: -26.806
flat angles C4'-P-C4' energy: -28.810
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -23.507
Dist. restrs. and SS energy: 17.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -290.420373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.420373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.072138 (E_RNA)
where:
Base-Base interactions energy: -185.830
where: short stacking energy: -93.814
Base-Backbone interact. energy: -0.472
local terms energy: -119.770211
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -30.811
flat angles C4'-P-C4' energy: -28.878
flat angles P-C4'-P energy: -12.382
tors. eta vs tors. theta energy: -19.669
Dist. restrs. and SS energy: 15.652 (S_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: 452
Temperature: 1.250000
Total energy: -194.081421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.081421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.915024 (E_RNA)
where:
Base-Base interactions energy: -110.095
where: short stacking energy: -51.773
Base-Backbone interact. energy: -0.882
local terms energy: -102.938192
where:
bonds (distance) C4'-P energy: -23.670
bonds (distance) P-C4' energy: -30.534
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -17.746
tors. eta vs tors. theta energy: -3.832
Dist. restrs. and SS energy: 19.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -158.742009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.742009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.344008 (E_RNA)
where:
Base-Base interactions energy: -70.926
where: short stacking energy: -54.371
Base-Backbone interact. energy: 0.170
local terms energy: -107.588799
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -28.779
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: 1.659
Dist. restrs. and SS energy: 19.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 452
Temperature: 1.350000
Total energy: -146.154556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.154556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.824632 (E_RNA)
where:
Base-Base interactions energy: -59.563
where: short stacking energy: -52.584
Base-Backbone interact. energy: 1.423
local terms energy: -99.684822
where:
bonds (distance) C4'-P energy: -26.098
bonds (distance) P-C4' energy: -26.610
flat angles C4'-P-C4' energy: -23.656
flat angles P-C4'-P energy: -24.113
tors. eta vs tors. theta energy: 0.791
Dist. restrs. and SS energy: 11.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -534.725073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.725073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.741131 (E_RNA)
where:
Base-Base interactions energy: -374.988
where: short stacking energy: -147.312
Base-Backbone interact. energy: -2.654
local terms energy: -169.098743
where:
bonds (distance) C4'-P energy: -33.867
bonds (distance) P-C4' energy: -32.641
flat angles C4'-P-C4' energy: -34.576
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -43.245
Dist. restrs. and SS energy: 12.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -504.121117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.121117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.113852 (E_RNA)
where:
Base-Base interactions energy: -353.987
where: short stacking energy: -151.048
Base-Backbone interact. energy: 5.222
local terms energy: -164.348911
where:
bonds (distance) C4'-P energy: -26.374
bonds (distance) P-C4' energy: -29.177
flat angles C4'-P-C4' energy: -37.011
flat angles P-C4'-P energy: -25.372
tors. eta vs tors. theta energy: -46.414
Dist. restrs. and SS energy: 8.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -447.643992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.643992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.669765 (E_RNA)
where:
Base-Base interactions energy: -313.716
where: short stacking energy: -128.620
Base-Backbone interact. energy: -1.178
local terms energy: -143.881793
where:
bonds (distance) C4'-P energy: -36.111
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -27.738
flat angles P-C4'-P energy: -18.901
tors. eta vs tors. theta energy: -29.628
Dist. restrs. and SS energy: 10.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.107 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -427.101835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.101835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.257744 (E_RNA)
where:
Base-Base interactions energy: -294.365
where: short stacking energy: -113.877
Base-Backbone interact. energy: 0.417
local terms energy: -149.310511
where:
bonds (distance) C4'-P energy: -31.470
bonds (distance) P-C4' energy: -30.651
flat angles C4'-P-C4' energy: -32.417
flat angles P-C4'-P energy: -19.044
tors. eta vs tors. theta energy: -35.729
Dist. restrs. and SS energy: 16.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -409.666659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.666659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.591593 (E_RNA)
where:
Base-Base interactions energy: -263.677
where: short stacking energy: -117.973
Base-Backbone interact. energy: -0.386
local terms energy: -151.529143
where:
bonds (distance) C4'-P energy: -30.903
bonds (distance) P-C4' energy: -33.083
flat angles C4'-P-C4' energy: -36.357
flat angles P-C4'-P energy: -13.237
tors. eta vs tors. theta energy: -37.949
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: 6, replica: 2
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -330.941130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.941130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.371013 (E_RNA)
where:
Base-Base interactions energy: -214.839
where: short stacking energy: -97.272
Base-Backbone interact. energy: 0.055
local terms energy: -126.586823
where:
bonds (distance) C4'-P energy: -26.754
bonds (distance) P-C4' energy: -34.747
flat angles C4'-P-C4' energy: -29.670
flat angles P-C4'-P energy: -18.557
tors. eta vs tors. theta energy: -16.859
Dist. restrs. and SS energy: 10.430 (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: 5
=====================================
Write number: 453
Temperature: 1.200000
Total energy: -267.272708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.272708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.405686 (E_RNA)
where:
Base-Base interactions energy: -168.591
where: short stacking energy: -90.755
Base-Backbone interact. energy: 0.904
local terms energy: -114.719214
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -27.788
flat angles C4'-P-C4' energy: -26.238
flat angles P-C4'-P energy: -18.982
tors. eta vs tors. theta energy: -14.674
Dist. restrs. and SS energy: 15.133 (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: 4
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -242.635568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.635568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.546516 (E_RNA)
where:
Base-Base interactions energy: -144.378
where: short stacking energy: -63.701
Base-Backbone interact. energy: -0.580
local terms energy: -106.588009
where:
bonds (distance) C4'-P energy: -27.214
bonds (distance) P-C4' energy: -27.754
flat angles C4'-P-C4' energy: -24.382
flat angles P-C4'-P energy: -12.225
tors. eta vs tors. theta energy: -15.013
Dist. restrs. and SS energy: 8.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -149.997215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.997215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.718853 (E_RNA)
where:
Base-Base interactions energy: -72.161
where: short stacking energy: -42.216
Base-Backbone interact. energy: -1.880
local terms energy: -88.677579
where:
bonds (distance) C4'-P energy: -34.184
bonds (distance) P-C4' energy: -20.698
flat angles C4'-P-C4' energy: -23.420
flat angles P-C4'-P energy: -12.515
tors. eta vs tors. theta energy: 2.139
Dist. restrs. and SS energy: 12.722 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -119.885718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.885718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.512312 (E_RNA)
where:
Base-Base interactions energy: -65.732
where: short stacking energy: -41.749
Base-Backbone interact. energy: -0.822
local terms energy: -67.959226
where:
bonds (distance) C4'-P energy: -22.919
bonds (distance) P-C4' energy: -18.205
flat angles C4'-P-C4' energy: -13.166
flat angles P-C4'-P energy: -21.460
tors. eta vs tors. theta energy: 7.791
Dist. restrs. and SS energy: 14.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -519.060877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.060877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.115923 (E_RNA)
where:
Base-Base interactions energy: -359.525
where: short stacking energy: -142.628
Base-Backbone interact. energy: -1.597
local terms energy: -166.993606
where:
bonds (distance) C4'-P energy: -35.006
bonds (distance) P-C4' energy: -30.196
flat angles C4'-P-C4' energy: -36.140
flat angles P-C4'-P energy: -25.755
tors. eta vs tors. theta energy: -39.896
Dist. restrs. and SS energy: 9.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -526.199794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.199794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.109358 (E_RNA)
where:
Base-Base interactions energy: -367.080
where: short stacking energy: -141.575
Base-Backbone interact. energy: -3.425
local terms energy: -167.603636
where:
bonds (distance) C4'-P energy: -32.575
bonds (distance) P-C4' energy: -27.879
flat angles C4'-P-C4' energy: -37.721
flat angles P-C4'-P energy: -23.755
tors. eta vs tors. theta energy: -45.673
Dist. restrs. and SS energy: 11.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -438.945057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.945057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.898906 (E_RNA)
where:
Base-Base interactions energy: -293.320
where: short stacking energy: -124.271
Base-Backbone interact. energy: -1.100
local terms energy: -160.479342
where:
bonds (distance) C4'-P energy: -30.651
bonds (distance) P-C4' energy: -37.008
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -23.718
tors. eta vs tors. theta energy: -36.008
Dist. restrs. and SS energy: 15.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -441.167692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.167692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.313753 (E_RNA)
where:
Base-Base interactions energy: -307.676
where: short stacking energy: -128.885
Base-Backbone interact. energy: -1.250
local terms energy: -140.387843
where:
bonds (distance) C4'-P energy: -18.400
bonds (distance) P-C4' energy: -30.538
flat angles C4'-P-C4' energy: -32.212
flat angles P-C4'-P energy: -18.741
tors. eta vs tors. theta energy: -40.498
Dist. restrs. and SS energy: 8.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -441.585481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.585481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.351059 (E_RNA)
where:
Base-Base interactions energy: -295.894
where: short stacking energy: -117.565
Base-Backbone interact. energy: 1.641
local terms energy: -153.098648
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -23.163
flat angles P-C4'-P energy: -23.640
tors. eta vs tors. theta energy: -42.101
Dist. restrs. and SS energy: 5.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -376.231882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.231882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.816421 (E_RNA)
where:
Base-Base interactions energy: -248.013
where: short stacking energy: -110.068
Base-Backbone interact. energy: -0.311
local terms energy: -137.492592
where:
bonds (distance) C4'-P energy: -34.218
bonds (distance) P-C4' energy: -31.275
flat angles C4'-P-C4' energy: -26.245
flat angles P-C4'-P energy: -20.834
tors. eta vs tors. theta energy: -24.921
Dist. restrs. and SS energy: 9.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -275.696073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.696073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.126347 (E_RNA)
where:
Base-Base interactions energy: -164.580
where: short stacking energy: -77.394
Base-Backbone interact. energy: 0.122
local terms energy: -120.668707
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -33.819
flat angles C4'-P-C4' energy: -27.336
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -19.665
Dist. restrs. and SS energy: 9.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 454
Temperature: 1.250000
Total energy: -227.674424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.674424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.368498 (E_RNA)
where:
Base-Base interactions energy: -140.845
where: short stacking energy: -68.641
Base-Backbone interact. energy: -0.849
local terms energy: -103.675274
where:
bonds (distance) C4'-P energy: -28.176
bonds (distance) P-C4' energy: -26.763
flat angles C4'-P-C4' energy: -29.813
flat angles P-C4'-P energy: -16.671
tors. eta vs tors. theta energy: -2.253
Dist. restrs. and SS energy: 17.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -182.699792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.699792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.389118 (E_RNA)
where:
Base-Base interactions energy: -110.509
where: short stacking energy: -59.642
Base-Backbone interact. energy: 1.880
local terms energy: -96.759208
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -24.612
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -20.635
tors. eta vs tors. theta energy: 3.156
Dist. restrs. and SS energy: 22.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -159.180656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.180656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.212520 (E_RNA)
where:
Base-Base interactions energy: -105.840
where: short stacking energy: -57.740
Base-Backbone interact. energy: 0.265
local terms energy: -71.638347
where:
bonds (distance) C4'-P energy: -8.079
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: 0.962
Dist. restrs. and SS energy: 18.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -524.553667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.553667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.732296 (E_RNA)
where:
Base-Base interactions energy: -358.379
where: short stacking energy: -149.756
Base-Backbone interact. energy: -0.704
local terms energy: -174.648787
where:
bonds (distance) C4'-P energy: -39.407
bonds (distance) P-C4' energy: -34.009
flat angles C4'-P-C4' energy: -35.401
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -44.412
Dist. restrs. and SS energy: 9.179 (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: 10
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -454.644127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.644127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.997282 (E_RNA)
where:
Base-Base interactions energy: -313.600
where: short stacking energy: -126.658
Base-Backbone interact. energy: 1.066
local terms energy: -158.462775
where:
bonds (distance) C4'-P energy: -35.271
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -37.658
flat angles P-C4'-P energy: -16.000
tors. eta vs tors. theta energy: -39.296
Dist. restrs. and SS energy: 16.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 455
Temperature: 1.000000
Total energy: -512.315052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.315052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.006823 (E_RNA)
where:
Base-Base interactions energy: -363.808
where: short stacking energy: -146.050
Base-Backbone interact. energy: -2.292
local terms energy: -160.907571
where:
bonds (distance) C4'-P energy: -21.599
bonds (distance) P-C4' energy: -28.434
flat angles C4'-P-C4' energy: -39.590
flat angles P-C4'-P energy: -27.891
tors. eta vs tors. theta energy: -43.393
Dist. restrs. and SS energy: 14.692 (S_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: 455
Temperature: 1.050000
Total energy: -432.038761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.038761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.583120 (E_RNA)
where:
Base-Base interactions energy: -310.465
where: short stacking energy: -106.401
Base-Backbone interact. energy: -1.208
local terms energy: -130.910311
where:
bonds (distance) C4'-P energy: -26.337
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -32.098
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -26.722
Dist. restrs. and SS energy: 10.544 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -443.549375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.549375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.879174 (E_RNA)
where:
Base-Base interactions energy: -297.164
where: short stacking energy: -132.253
Base-Backbone interact. energy: -0.260
local terms energy: -155.454421
where:
bonds (distance) C4'-P energy: -34.283
bonds (distance) P-C4' energy: -27.263
flat angles C4'-P-C4' energy: -36.377
flat angles P-C4'-P energy: -14.695
tors. eta vs tors. theta energy: -42.835
Dist. restrs. and SS energy: 9.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -372.737641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.737641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.989995 (E_RNA)
where:
Base-Base interactions energy: -237.920
where: short stacking energy: -90.652
Base-Backbone interact. energy: -1.818
local terms energy: -146.251899
where:
bonds (distance) C4'-P energy: -24.755
bonds (distance) P-C4' energy: -37.099
flat angles C4'-P-C4' energy: -34.880
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -31.637
Dist. restrs. and SS energy: 13.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -206.327661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.327661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.671910 (E_RNA)
where:
Base-Base interactions energy: -114.380
where: short stacking energy: -50.321
Base-Backbone interact. energy: -1.501
local terms energy: -100.790778
where:
bonds (distance) C4'-P energy: -21.614
bonds (distance) P-C4' energy: -27.251
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: -0.015
Dist. restrs. and SS energy: 10.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -194.005832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.005832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.933521 (E_RNA)
where:
Base-Base interactions energy: -110.804
where: short stacking energy: -47.544
Base-Backbone interact. energy: -1.205
local terms energy: -97.924536
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -25.503
flat angles P-C4'-P energy: -10.672
tors. eta vs tors. theta energy: -9.449
Dist. restrs. and SS energy: 15.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 455
Temperature: 1.300000
Total energy: -208.594965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.594965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.079212 (E_RNA)
where:
Base-Base interactions energy: -121.106
where: short stacking energy: -57.684
Base-Backbone interact. energy: -0.325
local terms energy: -111.647534
where:
bonds (distance) C4'-P energy: -27.854
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -17.145
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -12.136
Dist. restrs. and SS energy: 24.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -157.435731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.435731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.548791 (E_RNA)
where:
Base-Base interactions energy: -75.803
where: short stacking energy: -45.303
Base-Backbone interact. energy: -1.802
local terms energy: -97.411745
where:
bonds (distance) C4'-P energy: -32.410
bonds (distance) P-C4' energy: -26.871
flat angles C4'-P-C4' energy: -21.879
flat angles P-C4'-P energy: -20.914
tors. eta vs tors. theta energy: 4.662
Dist. restrs. and SS energy: 17.113 (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: 1
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -524.269096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.269096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.862711 (E_RNA)
where:
Base-Base interactions energy: -366.167
where: short stacking energy: -158.038
Base-Backbone interact. energy: -0.726
local terms energy: -166.970409
where:
bonds (distance) C4'-P energy: -34.144
bonds (distance) P-C4' energy: -34.109
flat angles C4'-P-C4' energy: -32.953
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -43.992
Dist. restrs. and SS energy: 9.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -467.930933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.930933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.454386 (E_RNA)
where:
Base-Base interactions energy: -323.960
where: short stacking energy: -127.087
Base-Backbone interact. energy: -0.528
local terms energy: -159.966671
where:
bonds (distance) C4'-P energy: -26.711
bonds (distance) P-C4' energy: -37.738
flat angles C4'-P-C4' energy: -32.781
flat angles P-C4'-P energy: -29.969
tors. eta vs tors. theta energy: -32.768
Dist. restrs. and SS energy: 16.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -514.008284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.008284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.524639 (E_RNA)
where:
Base-Base interactions energy: -368.460
where: short stacking energy: -154.471
Base-Backbone interact. energy: -2.034
local terms energy: -159.030868
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -36.671
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -44.430
Dist. restrs. and SS energy: 15.516 (S_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: 456
Temperature: 1.050000
Total energy: -442.798983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.798983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.424989 (E_RNA)
where:
Base-Base interactions energy: -309.441
where: short stacking energy: -128.411
Base-Backbone interact. energy: -0.213
local terms energy: -141.770434
where:
bonds (distance) C4'-P energy: -26.373
bonds (distance) P-C4' energy: -30.178
flat angles C4'-P-C4' energy: -30.786
flat angles P-C4'-P energy: -22.678
tors. eta vs tors. theta energy: -31.755
Dist. restrs. and SS energy: 8.626 (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: 9
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -464.314988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.314988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.815595 (E_RNA)
where:
Base-Base interactions energy: -298.168
where: short stacking energy: -143.142
Base-Backbone interact. energy: -0.335
local terms energy: -172.313010
where:
bonds (distance) C4'-P energy: -32.534
bonds (distance) P-C4' energy: -31.987
flat angles C4'-P-C4' energy: -36.881
flat angles P-C4'-P energy: -26.164
tors. eta vs tors. theta energy: -44.747
Dist. restrs. and SS energy: 6.501 (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: 2
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -402.715565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.715565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.118408 (E_RNA)
where:
Base-Base interactions energy: -285.602
where: short stacking energy: -120.158
Base-Backbone interact. energy: 1.589
local terms energy: -135.105737
where:
bonds (distance) C4'-P energy: -26.741
bonds (distance) P-C4' energy: -23.071
flat angles C4'-P-C4' energy: -31.864
flat angles P-C4'-P energy: -18.906
tors. eta vs tors. theta energy: -34.524
Dist. restrs. and SS energy: 16.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -208.281062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.281062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.006397 (E_RNA)
where:
Base-Base interactions energy: -131.089
where: short stacking energy: -60.397
Base-Backbone interact. energy: -1.820
local terms energy: -91.096687
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -24.717
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -10.588
tors. eta vs tors. theta energy: 0.181
Dist. restrs. and SS energy: 15.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -209.434186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.434186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.209707 (E_RNA)
where:
Base-Base interactions energy: -120.792
where: short stacking energy: -56.233
Base-Backbone interact. energy: -0.709
local terms energy: -106.709300
where:
bonds (distance) C4'-P energy: -21.609
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -28.594
flat angles P-C4'-P energy: -11.111
tors. eta vs tors. theta energy: -12.859
Dist. restrs. and SS energy: 18.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -257.229123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.229123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.919437 (E_RNA)
where:
Base-Base interactions energy: -171.762
where: short stacking energy: -87.605
Base-Backbone interact. energy: -0.787
local terms energy: -111.371142
where:
bonds (distance) C4'-P energy: -23.671
bonds (distance) P-C4' energy: -28.321
flat angles C4'-P-C4' energy: -27.135
flat angles P-C4'-P energy: -16.669
tors. eta vs tors. theta energy: -15.575
Dist. restrs. and SS energy: 26.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -139.592655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.592655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.811435 (E_RNA)
where:
Base-Base interactions energy: -66.326
where: short stacking energy: -53.084
Base-Backbone interact. energy: -0.839
local terms energy: -87.927538
where:
bonds (distance) C4'-P energy: -20.119
bonds (distance) P-C4' energy: -26.986
flat angles C4'-P-C4' energy: -21.851
flat angles P-C4'-P energy: -17.128
tors. eta vs tors. theta energy: -1.844
Dist. restrs. and SS energy: 15.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -525.647309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.647309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.397251 (E_RNA)
where:
Base-Base interactions energy: -360.050
where: short stacking energy: -158.624
Base-Backbone interact. energy: -0.656
local terms energy: -176.691584
where:
bonds (distance) C4'-P energy: -32.562
bonds (distance) P-C4' energy: -35.711
flat angles C4'-P-C4' energy: -35.895
flat angles P-C4'-P energy: -27.261
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 11.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 457
Temperature: 0.950000
Total energy: -518.844483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.844483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.199888 (E_RNA)
where:
Base-Base interactions energy: -355.202
where: short stacking energy: -143.207
Base-Backbone interact. energy: -2.825
local terms energy: -173.172658
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -35.904
flat angles C4'-P-C4' energy: -37.161
flat angles P-C4'-P energy: -22.054
tors. eta vs tors. theta energy: -42.049
Dist. restrs. and SS energy: 12.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -445.864751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.864751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.106008 (E_RNA)
where:
Base-Base interactions energy: -298.374
where: short stacking energy: -112.487
Base-Backbone interact. energy: -1.045
local terms energy: -159.686498
where:
bonds (distance) C4'-P energy: -31.259
bonds (distance) P-C4' energy: -35.884
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -27.281
tors. eta vs tors. theta energy: -34.544
Dist. restrs. and SS energy: 13.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -427.507390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.507390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.826846 (E_RNA)
where:
Base-Base interactions energy: -281.217
where: short stacking energy: -135.465
Base-Backbone interact. energy: 0.333
local terms energy: -153.943175
where:
bonds (distance) C4'-P energy: -34.899
bonds (distance) P-C4' energy: -26.623
flat angles C4'-P-C4' energy: -29.921
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -41.449
Dist. restrs. and SS energy: 7.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 457
Temperature: 1.100000
Total energy: -434.992028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.992028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.156708 (E_RNA)
where:
Base-Base interactions energy: -295.086
where: short stacking energy: -127.670
Base-Backbone interact. energy: 1.156
local terms energy: -153.227037
where:
bonds (distance) C4'-P energy: -27.959
bonds (distance) P-C4' energy: -34.087
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -21.498
tors. eta vs tors. theta energy: -37.550
Dist. restrs. and SS energy: 12.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -412.105895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.105895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.278406 (E_RNA)
where:
Base-Base interactions energy: -275.334
where: short stacking energy: -117.869
Base-Backbone interact. energy: 0.968
local terms energy: -153.912304
where:
bonds (distance) C4'-P energy: -31.739
bonds (distance) P-C4' energy: -31.379
flat angles C4'-P-C4' energy: -28.710
flat angles P-C4'-P energy: -26.043
tors. eta vs tors. theta energy: -36.041
Dist. restrs. and SS energy: 16.173 (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: 6
=====================================
Write number: 457
Temperature: 1.200000
Total energy: -192.519621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.519621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.360842 (E_RNA)
where:
Base-Base interactions energy: -101.052
where: short stacking energy: -74.177
Base-Backbone interact. energy: -1.982
local terms energy: -102.327307
where:
bonds (distance) C4'-P energy: -25.500
bonds (distance) P-C4' energy: -20.659
flat angles C4'-P-C4' energy: -23.247
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -14.978
Dist. restrs. and SS energy: 12.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -254.426361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.426361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.254600 (E_RNA)
where:
Base-Base interactions energy: -169.964
where: short stacking energy: -65.117
Base-Backbone interact. energy: 0.493
local terms energy: -102.783566
where:
bonds (distance) C4'-P energy: -25.470
bonds (distance) P-C4' energy: -34.020
flat angles C4'-P-C4' energy: -24.972
flat angles P-C4'-P energy: -12.933
tors. eta vs tors. theta energy: -5.388
Dist. restrs. and SS energy: 17.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 457
Temperature: 1.300000
Total energy: -141.472950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.472950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.932924 (E_RNA)
where:
Base-Base interactions energy: -58.554
where: short stacking energy: -28.048
Base-Backbone interact. energy: 0.110
local terms energy: -93.488648
where:
bonds (distance) C4'-P energy: -18.325
bonds (distance) P-C4' energy: -33.137
flat angles C4'-P-C4' energy: -17.708
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -2.788
Dist. restrs. and SS energy: 10.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 457
Temperature: 1.350000
Total energy: -140.054913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.054913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.488087 (E_RNA)
where:
Base-Base interactions energy: -68.091
where: short stacking energy: -37.627
Base-Backbone interact. energy: -0.568
local terms energy: -81.829079
where:
bonds (distance) C4'-P energy: -22.632
bonds (distance) P-C4' energy: -26.474
flat angles C4'-P-C4' energy: -20.977
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: 3.527
Dist. restrs. and SS energy: 10.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -515.971769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.971769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.604670 (E_RNA)
where:
Base-Base interactions energy: -354.330
where: short stacking energy: -143.710
Base-Backbone interact. energy: -1.145
local terms energy: -168.129687
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -37.414
flat angles P-C4'-P energy: -24.740
tors. eta vs tors. theta energy: -43.853
Dist. restrs. and SS energy: 7.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -539.441957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.441957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.137094 (E_RNA)
where:
Base-Base interactions energy: -370.457
where: short stacking energy: -156.331
Base-Backbone interact. energy: -2.210
local terms energy: -177.470761
where:
bonds (distance) C4'-P energy: -30.433
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -39.099
flat angles P-C4'-P energy: -30.427
tors. eta vs tors. theta energy: -49.615
Dist. restrs. and SS energy: 10.695 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -439.607126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.607126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.633473 (E_RNA)
where:
Base-Base interactions energy: -283.053
where: short stacking energy: -122.808
Base-Backbone interact. energy: -0.826
local terms energy: -160.755263
where:
bonds (distance) C4'-P energy: -31.626
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -33.201
flat angles P-C4'-P energy: -21.944
tors. eta vs tors. theta energy: -41.065
Dist. restrs. and SS energy: 5.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -442.509556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.509556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.544388 (E_RNA)
where:
Base-Base interactions energy: -305.143
where: short stacking energy: -122.401
Base-Backbone interact. energy: 1.936
local terms energy: -156.338119
where:
bonds (distance) C4'-P energy: -24.101
bonds (distance) P-C4' energy: -38.388
flat angles C4'-P-C4' energy: -38.721
flat angles P-C4'-P energy: -19.687
tors. eta vs tors. theta energy: -35.440
Dist. restrs. and SS energy: 17.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 458
Temperature: 1.100000
Total energy: -404.979135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.979135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.885711 (E_RNA)
where:
Base-Base interactions energy: -262.654
where: short stacking energy: -120.306
Base-Backbone interact. energy: -3.223
local terms energy: -148.008858
where:
bonds (distance) C4'-P energy: -24.980
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -28.616
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -36.633
Dist. restrs. and SS energy: 8.907 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -413.349736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.349736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.493062 (E_RNA)
where:
Base-Base interactions energy: -282.682
where: short stacking energy: -113.036
Base-Backbone interact. energy: -0.580
local terms energy: -142.230478
where:
bonds (distance) C4'-P energy: -25.912
bonds (distance) P-C4' energy: -33.596
flat angles C4'-P-C4' energy: -30.763
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -35.720
Dist. restrs. and SS energy: 12.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -261.273060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.273060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.071893 (E_RNA)
where:
Base-Base interactions energy: -158.605
where: short stacking energy: -75.946
Base-Backbone interact. energy: -0.986
local terms energy: -118.481019
where:
bonds (distance) C4'-P energy: -24.334
bonds (distance) P-C4' energy: -36.860
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -17.944
tors. eta vs tors. theta energy: -9.340
Dist. restrs. and SS energy: 16.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -160.218535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.218535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.740758 (E_RNA)
where:
Base-Base interactions energy: -69.068
where: short stacking energy: -45.260
Base-Backbone interact. energy: -0.358
local terms energy: -103.594430
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -37.549
flat angles C4'-P-C4' energy: -27.918
flat angles P-C4'-P energy: -3.323
tors. eta vs tors. theta energy: -1.574
Dist. restrs. and SS energy: 12.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 458
Temperature: 1.300000
Total energy: -176.821475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.821475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.031983 (E_RNA)
where:
Base-Base interactions energy: -92.735
where: short stacking energy: -53.137
Base-Backbone interact. energy: -2.166
local terms energy: -95.130241
where:
bonds (distance) C4'-P energy: -15.933
bonds (distance) P-C4' energy: -35.309
flat angles C4'-P-C4' energy: -25.008
flat angles P-C4'-P energy: -16.641
tors. eta vs tors. theta energy: -2.239
Dist. restrs. and SS energy: 13.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 458
Temperature: 1.350000
Total energy: -131.150291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.150291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.549752 (E_RNA)
where:
Base-Base interactions energy: -54.630
where: short stacking energy: -40.208
Base-Backbone interact. energy: -1.511
local terms energy: -92.409402
where:
bonds (distance) C4'-P energy: -28.671
bonds (distance) P-C4' energy: -32.246
flat angles C4'-P-C4' energy: -22.493
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: 6.112
Dist. restrs. and SS energy: 17.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -525.705983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.705983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.004661 (E_RNA)
where:
Base-Base interactions energy: -359.358
where: short stacking energy: -142.632
Base-Backbone interact. energy: -0.730
local terms energy: -173.916953
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -36.108
flat angles C4'-P-C4' energy: -37.687
flat angles P-C4'-P energy: -25.304
tors. eta vs tors. theta energy: -44.240
Dist. restrs. and SS energy: 8.299 (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: 3
=====================================
Write number: 459
Temperature: 0.950000
Total energy: -536.052498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.052498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.101350 (E_RNA)
where:
Base-Base interactions energy: -373.263
where: short stacking energy: -152.257
Base-Backbone interact. energy: -2.239
local terms energy: -175.599890
where:
bonds (distance) C4'-P energy: -31.755
bonds (distance) P-C4' energy: -37.445
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -26.662
tors. eta vs tors. theta energy: -44.883
Dist. restrs. and SS energy: 15.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -460.396007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.396007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.841574 (E_RNA)
where:
Base-Base interactions energy: -315.525
where: short stacking energy: -125.534
Base-Backbone interact. energy: -0.593
local terms energy: -150.723317
where:
bonds (distance) C4'-P energy: -26.654
bonds (distance) P-C4' energy: -33.895
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -23.952
tors. eta vs tors. theta energy: -37.975
Dist. restrs. and SS energy: 6.446 (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: 10
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -461.612716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.612716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.979234 (E_RNA)
where:
Base-Base interactions energy: -314.365
where: short stacking energy: -140.790
Base-Backbone interact. energy: -0.824
local terms energy: -161.789299
where:
bonds (distance) C4'-P energy: -35.092
bonds (distance) P-C4' energy: -36.728
flat angles C4'-P-C4' energy: -34.922
flat angles P-C4'-P energy: -20.982
tors. eta vs tors. theta energy: -34.065
Dist. restrs. and SS energy: 15.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -405.446134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.446134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.338370 (E_RNA)
where:
Base-Base interactions energy: -269.342
where: short stacking energy: -116.031
Base-Backbone interact. energy: -1.234
local terms energy: -142.762283
where:
bonds (distance) C4'-P energy: -19.998
bonds (distance) P-C4' energy: -36.652
flat angles C4'-P-C4' energy: -37.828
flat angles P-C4'-P energy: -22.918
tors. eta vs tors. theta energy: -25.365
Dist. restrs. and SS energy: 7.892 (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: 8
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -376.055741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.055741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.692250 (E_RNA)
where:
Base-Base interactions energy: -240.157
where: short stacking energy: -102.211
Base-Backbone interact. energy: -0.601
local terms energy: -145.933877
where:
bonds (distance) C4'-P energy: -34.712
bonds (distance) P-C4' energy: -30.996
flat angles C4'-P-C4' energy: -31.170
flat angles P-C4'-P energy: -19.187
tors. eta vs tors. theta energy: -29.870
Dist. restrs. and SS energy: 10.637 (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: 5
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -258.144462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.144462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.073210 (E_RNA)
where:
Base-Base interactions energy: -153.332
where: short stacking energy: -79.665
Base-Backbone interact. energy: -0.344
local terms energy: -127.397019
where:
bonds (distance) C4'-P energy: -24.868
bonds (distance) P-C4' energy: -30.684
flat angles C4'-P-C4' energy: -31.630
flat angles P-C4'-P energy: -19.767
tors. eta vs tors. theta energy: -20.449
Dist. restrs. and SS energy: 22.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -158.113097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.113097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.728467 (E_RNA)
where:
Base-Base interactions energy: -81.762
where: short stacking energy: -59.645
Base-Backbone interact. energy: 1.790
local terms energy: -93.756791
where:
bonds (distance) C4'-P energy: -25.367
bonds (distance) P-C4' energy: -29.262
flat angles C4'-P-C4' energy: -24.313
flat angles P-C4'-P energy: -11.203
tors. eta vs tors. theta energy: -3.612
Dist. restrs. and SS energy: 15.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -154.379272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.379272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.030304 (E_RNA)
where:
Base-Base interactions energy: -63.329
where: short stacking energy: -30.565
Base-Backbone interact. energy: 1.537
local terms energy: -105.238394
where:
bonds (distance) C4'-P energy: -34.107
bonds (distance) P-C4' energy: -32.856
flat angles C4'-P-C4' energy: -21.959
flat angles P-C4'-P energy: -20.673
tors. eta vs tors. theta energy: 4.356
Dist. restrs. and SS energy: 12.651 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -136.911411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.911411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.301381 (E_RNA)
where:
Base-Base interactions energy: -62.867
where: short stacking energy: -29.917
Base-Backbone interact. energy: 0.676
local terms energy: -91.110130
where:
bonds (distance) C4'-P energy: -25.225
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -21.886
flat angles P-C4'-P energy: -11.102
tors. eta vs tors. theta energy: 0.502
Dist. restrs. and SS energy: 16.390 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -539.391474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.391474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.489317 (E_RNA)
where:
Base-Base interactions energy: -384.466
where: short stacking energy: -163.565
Base-Backbone interact. energy: -0.179
local terms energy: -167.844586
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -34.392
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -24.531
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 13.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -510.716070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.716070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.899983 (E_RNA)
where:
Base-Base interactions energy: -361.000
where: short stacking energy: -149.667
Base-Backbone interact. energy: 0.215
local terms energy: -161.114836
where:
bonds (distance) C4'-P energy: -27.619
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -37.745
flat angles P-C4'-P energy: -25.819
tors. eta vs tors. theta energy: -39.177
Dist. restrs. and SS energy: 11.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -443.958262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.958262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.583643 (E_RNA)
where:
Base-Base interactions energy: -306.407
where: short stacking energy: -126.901
Base-Backbone interact. energy: 0.925
local terms energy: -160.102280
where:
bonds (distance) C4'-P energy: -32.730
bonds (distance) P-C4' energy: -32.551
flat angles C4'-P-C4' energy: -38.263
flat angles P-C4'-P energy: -22.573
tors. eta vs tors. theta energy: -33.986
Dist. restrs. and SS energy: 21.625 (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: 9
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -425.352412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.352412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.331305 (E_RNA)
where:
Base-Base interactions energy: -295.815
where: short stacking energy: -129.935
Base-Backbone interact. energy: -0.536
local terms energy: -136.980398
where:
bonds (distance) C4'-P energy: -15.494
bonds (distance) P-C4' energy: -31.353
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -20.210
tors. eta vs tors. theta energy: -38.345
Dist. restrs. and SS energy: 7.979 (S_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: 460
Temperature: 1.100000
Total energy: -394.494700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.494700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.096652 (E_RNA)
where:
Base-Base interactions energy: -263.593
where: short stacking energy: -100.796
Base-Backbone interact. energy: -1.270
local terms energy: -137.233447
where:
bonds (distance) C4'-P energy: -32.580
bonds (distance) P-C4' energy: -28.290
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -29.296
Dist. restrs. and SS energy: 7.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -359.910207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.910207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.572770 (E_RNA)
where:
Base-Base interactions energy: -229.427
where: short stacking energy: -100.820
Base-Backbone interact. energy: -1.518
local terms energy: -135.627643
where:
bonds (distance) C4'-P energy: -36.335
bonds (distance) P-C4' energy: -27.118
flat angles C4'-P-C4' energy: -24.320
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -27.726
Dist. restrs. and SS energy: 6.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -268.257440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.257440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.745280 (E_RNA)
where:
Base-Base interactions energy: -168.060
where: short stacking energy: -83.723
Base-Backbone interact. energy: -1.777
local terms energy: -111.908252
where:
bonds (distance) C4'-P energy: -16.975
bonds (distance) P-C4' energy: -24.180
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -23.490
tors. eta vs tors. theta energy: -17.320
Dist. restrs. and SS energy: 13.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -169.695356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.695356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.956730 (E_RNA)
where:
Base-Base interactions energy: -84.284
where: short stacking energy: -39.797
Base-Backbone interact. energy: 1.929
local terms energy: -99.601191
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -31.877
flat angles C4'-P-C4' energy: -26.590
flat angles P-C4'-P energy: -12.946
tors. eta vs tors. theta energy: 2.291
Dist. restrs. and SS energy: 12.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 460
Temperature: 1.300000
Total energy: -151.994320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.994320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.278505 (E_RNA)
where:
Base-Base interactions energy: -62.411
where: short stacking energy: -37.852
Base-Backbone interact. energy: 1.157
local terms energy: -105.023693
where:
bonds (distance) C4'-P energy: -32.078
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -25.117
flat angles P-C4'-P energy: -23.253
tors. eta vs tors. theta energy: 2.607
Dist. restrs. and SS energy: 14.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -143.069508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.069508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.535838 (E_RNA)
where:
Base-Base interactions energy: -75.210
where: short stacking energy: -38.823
Base-Backbone interact. energy: 0.385
local terms energy: -84.710557
where:
bonds (distance) C4'-P energy: -15.373
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -16.829
tors. eta vs tors. theta energy: 3.782
Dist. restrs. and SS energy: 16.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -530.335592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.335592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.198280 (E_RNA)
where:
Base-Base interactions energy: -364.991
where: short stacking energy: -145.825
Base-Backbone interact. energy: -2.166
local terms energy: -174.041489
where:
bonds (distance) C4'-P energy: -33.878
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -40.597
flat angles P-C4'-P energy: -17.535
tors. eta vs tors. theta energy: -49.603
Dist. restrs. and SS energy: 10.863 (S_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: 461
Temperature: 0.950000
Total energy: -510.477092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.477092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.654817 (E_RNA)
where:
Base-Base interactions energy: -348.672
where: short stacking energy: -140.615
Base-Backbone interact. energy: -0.802
local terms energy: -168.180863
where:
bonds (distance) C4'-P energy: -33.499
bonds (distance) P-C4' energy: -32.599
flat angles C4'-P-C4' energy: -30.260
flat angles P-C4'-P energy: -27.057
tors. eta vs tors. theta energy: -44.766
Dist. restrs. and SS energy: 7.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -457.051695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.051695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.440198 (E_RNA)
where:
Base-Base interactions energy: -315.200
where: short stacking energy: -137.994
Base-Backbone interact. energy: 0.202
local terms energy: -160.442130
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -37.046
flat angles C4'-P-C4' energy: -33.803
flat angles P-C4'-P energy: -25.998
tors. eta vs tors. theta energy: -38.533
Dist. restrs. and SS energy: 18.389 (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: 9
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -432.552970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.552970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.153007 (E_RNA)
where:
Base-Base interactions energy: -286.491
where: short stacking energy: -125.621
Base-Backbone interact. energy: -0.542
local terms energy: -155.119992
where:
bonds (distance) C4'-P energy: -23.110
bonds (distance) P-C4' energy: -34.932
flat angles C4'-P-C4' energy: -37.319
flat angles P-C4'-P energy: -26.342
tors. eta vs tors. theta energy: -33.417
Dist. restrs. and SS energy: 9.600 (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: 2
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -402.722297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.722297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.864889 (E_RNA)
where:
Base-Base interactions energy: -270.038
where: short stacking energy: -118.965
Base-Backbone interact. energy: -0.199
local terms energy: -143.628324
where:
bonds (distance) C4'-P energy: -32.821
bonds (distance) P-C4' energy: -25.179
flat angles C4'-P-C4' energy: -34.002
flat angles P-C4'-P energy: -12.406
tors. eta vs tors. theta energy: -39.220
Dist. restrs. and SS energy: 11.143 (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: 461
Temperature: 1.150000
Total energy: -378.510416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.510416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.714092 (E_RNA)
where:
Base-Base interactions energy: -245.190
where: short stacking energy: -106.949
Base-Backbone interact. energy: -0.637
local terms energy: -143.887107
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -32.178
flat angles C4'-P-C4' energy: -32.825
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -32.369
Dist. restrs. and SS energy: 11.204 (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: 5
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -278.382451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.382451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.746549 (E_RNA)
where:
Base-Base interactions energy: -188.955
where: short stacking energy: -71.276
Base-Backbone interact. energy: -2.466
local terms energy: -103.325093
where:
bonds (distance) C4'-P energy: -27.885
bonds (distance) P-C4' energy: -38.217
flat angles C4'-P-C4' energy: -19.350
flat angles P-C4'-P energy: -10.594
tors. eta vs tors. theta energy: -7.279
Dist. restrs. and SS energy: 16.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -153.747468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.673551 (E_RNA)
where:
Base-Base interactions energy: -58.726
where: short stacking energy: -42.473
Base-Backbone interact. energy: 0.452
local terms energy: -111.400273
where:
bonds (distance) C4'-P energy: -34.570
bonds (distance) P-C4' energy: -29.546
flat angles C4'-P-C4' energy: -33.608
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: 6.764
Dist. restrs. and SS energy: 15.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 461
Temperature: 1.300000
Total energy: -155.514661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.514661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.174727 (E_RNA)
where:
Base-Base interactions energy: -78.665
where: short stacking energy: -40.641
Base-Backbone interact. energy: -0.798
local terms energy: -87.711666
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -28.212
flat angles C4'-P-C4' energy: -19.835
flat angles P-C4'-P energy: -15.511
tors. eta vs tors. theta energy: 3.927
Dist. restrs. and SS energy: 11.660 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -137.677297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.677297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.336164 (E_RNA)
where:
Base-Base interactions energy: -64.965
where: short stacking energy: -41.261
Base-Backbone interact. energy: -1.820
local terms energy: -86.550571
where:
bonds (distance) C4'-P energy: -26.144
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -25.092
flat angles P-C4'-P energy: -11.456
tors. eta vs tors. theta energy: 5.804
Dist. restrs. and SS energy: 15.659 (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: 3
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -531.036916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.036916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.350452 (E_RNA)
where:
Base-Base interactions energy: -369.862
where: short stacking energy: -151.898
Base-Backbone interact. energy: -1.524
local terms energy: -171.965434
where:
bonds (distance) C4'-P energy: -30.729
bonds (distance) P-C4' energy: -32.550
flat angles C4'-P-C4' energy: -34.865
flat angles P-C4'-P energy: -26.541
tors. eta vs tors. theta energy: -47.281
Dist. restrs. and SS energy: 12.314 (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: 1
=====================================
Write number: 462
Temperature: 0.950000
Total energy: -503.737210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.737210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.269805 (E_RNA)
where:
Base-Base interactions energy: -358.001
where: short stacking energy: -151.883
Base-Backbone interact. energy: 3.609
local terms energy: -159.877565
where:
bonds (distance) C4'-P energy: -33.202
bonds (distance) P-C4' energy: -30.033
flat angles C4'-P-C4' energy: -33.939
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -43.227
Dist. restrs. and SS energy: 10.533 (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: 10
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -432.891168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.891168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.622759 (E_RNA)
where:
Base-Base interactions energy: -293.531
where: short stacking energy: -114.054
Base-Backbone interact. energy: -0.315
local terms energy: -155.777346
where:
bonds (distance) C4'-P energy: -33.091
bonds (distance) P-C4' energy: -33.521
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -27.154
tors. eta vs tors. theta energy: -28.903
Dist. restrs. and SS energy: 16.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 462
Temperature: 1.050000
Total energy: -416.340385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.340385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.708879 (E_RNA)
where:
Base-Base interactions energy: -280.966
where: short stacking energy: -131.321
Base-Backbone interact. energy: -0.258
local terms energy: -142.484467
where:
bonds (distance) C4'-P energy: -29.779
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -26.857
flat angles P-C4'-P energy: -20.129
tors. eta vs tors. theta energy: -41.743
Dist. restrs. and SS energy: 7.368 (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: 8
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -397.235767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.235767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.931428 (E_RNA)
where:
Base-Base interactions energy: -261.426
where: short stacking energy: -117.308
Base-Backbone interact. energy: -0.687
local terms energy: -144.817866
where:
bonds (distance) C4'-P energy: -31.141
bonds (distance) P-C4' energy: -27.622
flat angles C4'-P-C4' energy: -31.014
flat angles P-C4'-P energy: -24.343
tors. eta vs tors. theta energy: -30.697
Dist. restrs. and SS energy: 9.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -389.507074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.507074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.598267 (E_RNA)
where:
Base-Base interactions energy: -267.621
where: short stacking energy: -120.212
Base-Backbone interact. energy: -2.637
local terms energy: -128.339864
where:
bonds (distance) C4'-P energy: -27.267
bonds (distance) P-C4' energy: -29.093
flat angles C4'-P-C4' energy: -26.035
flat angles P-C4'-P energy: -14.480
tors. eta vs tors. theta energy: -31.464
Dist. restrs. and SS energy: 9.091 (S_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: 462
Temperature: 1.200000
Total energy: -307.691684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.691684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.412452 (E_RNA)
where:
Base-Base interactions energy: -201.820
where: short stacking energy: -87.861
Base-Backbone interact. energy: -0.433
local terms energy: -122.159833
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -27.231
flat angles C4'-P-C4' energy: -27.843
flat angles P-C4'-P energy: -20.698
tors. eta vs tors. theta energy: -15.978
Dist. restrs. and SS energy: 16.721 (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: 7
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -216.816886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.816886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.971101 (E_RNA)
where:
Base-Base interactions energy: -123.680
where: short stacking energy: -68.376
Base-Backbone interact. energy: -0.188
local terms energy: -108.102393
where:
bonds (distance) C4'-P energy: -25.652
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -27.988
flat angles P-C4'-P energy: -10.196
tors. eta vs tors. theta energy: -12.099
Dist. restrs. and SS energy: 15.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -175.146025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.146025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.699972 (E_RNA)
where:
Base-Base interactions energy: -77.569
where: short stacking energy: -43.967
Base-Backbone interact. energy: -0.907
local terms energy: -112.224129
where:
bonds (distance) C4'-P energy: -32.371
bonds (distance) P-C4' energy: -29.803
flat angles C4'-P-C4' energy: -29.628
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -8.045
Dist. restrs. and SS energy: 15.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -162.132669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.132669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.519840 (E_RNA)
where:
Base-Base interactions energy: -68.950
where: short stacking energy: -52.622
Base-Backbone interact. energy: -0.747
local terms energy: -102.822999
where:
bonds (distance) C4'-P energy: -32.451
bonds (distance) P-C4' energy: -18.229
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -16.617
tors. eta vs tors. theta energy: -7.298
Dist. restrs. and SS energy: 10.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -538.441088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.441088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.271066 (E_RNA)
where:
Base-Base interactions energy: -368.666
where: short stacking energy: -157.199
Base-Backbone interact. energy: -2.820
local terms energy: -178.784665
where:
bonds (distance) C4'-P energy: -38.582
bonds (distance) P-C4' energy: -28.184
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -24.338
tors. eta vs tors. theta energy: -52.588
Dist. restrs. and SS energy: 11.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -511.136905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.136905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.529231 (E_RNA)
where:
Base-Base interactions energy: -357.739
where: short stacking energy: -140.501
Base-Backbone interact. energy: -0.721
local terms energy: -162.069432
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -44.339
Dist. restrs. and SS energy: 9.392 (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: 10
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -436.358141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.358141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.483408 (E_RNA)
where:
Base-Base interactions energy: -300.231
where: short stacking energy: -127.256
Base-Backbone interact. energy: -0.322
local terms energy: -152.930763
where:
bonds (distance) C4'-P energy: -33.154
bonds (distance) P-C4' energy: -26.120
flat angles C4'-P-C4' energy: -36.092
flat angles P-C4'-P energy: -23.243
tors. eta vs tors. theta energy: -34.322
Dist. restrs. and SS energy: 17.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -436.141693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.141693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.281973 (E_RNA)
where:
Base-Base interactions energy: -290.603
where: short stacking energy: -127.774
Base-Backbone interact. energy: -0.336
local terms energy: -153.343403
where:
bonds (distance) C4'-P energy: -30.063
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -35.834
flat angles P-C4'-P energy: -16.611
tors. eta vs tors. theta energy: -41.757
Dist. restrs. and SS energy: 8.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 463
Temperature: 1.100000
Total energy: -374.340206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.340206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.869171 (E_RNA)
where:
Base-Base interactions energy: -248.398
where: short stacking energy: -104.749
Base-Backbone interact. energy: -0.554
local terms energy: -135.917568
where:
bonds (distance) C4'-P energy: -28.593
bonds (distance) P-C4' energy: -29.562
flat angles C4'-P-C4' energy: -35.757
flat angles P-C4'-P energy: -11.911
tors. eta vs tors. theta energy: -30.096
Dist. restrs. and SS energy: 10.529 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 463
Temperature: 1.150000
Total energy: -392.028551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.028551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.370528 (E_RNA)
where:
Base-Base interactions energy: -251.100
where: short stacking energy: -96.053
Base-Backbone interact. energy: -1.106
local terms energy: -150.163929
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -33.620
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -19.266
tors. eta vs tors. theta energy: -36.131
Dist. restrs. and SS energy: 10.342 (S_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: 463
Temperature: 1.200000
Total energy: -288.184536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.184536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.006591 (E_RNA)
where:
Base-Base interactions energy: -203.031
where: short stacking energy: -70.872
Base-Backbone interact. energy: -1.807
local terms energy: -107.169200
where:
bonds (distance) C4'-P energy: -22.299
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -26.382
flat angles P-C4'-P energy: -12.416
tors. eta vs tors. theta energy: -13.842
Dist. restrs. and SS energy: 23.822 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -210.528421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.528421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.712237 (E_RNA)
where:
Base-Base interactions energy: -125.754
where: short stacking energy: -38.244
Base-Backbone interact. energy: 5.216
local terms energy: -104.174103
where:
bonds (distance) C4'-P energy: -30.866
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -25.386
flat angles P-C4'-P energy: -19.646
tors. eta vs tors. theta energy: -0.179
Dist. restrs. and SS energy: 14.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 463
Temperature: 1.300000
Total energy: -190.084460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.084460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.715007 (E_RNA)
where:
Base-Base interactions energy: -105.783
where: short stacking energy: -38.882
Base-Backbone interact. energy: -1.903
local terms energy: -95.029383
where:
bonds (distance) C4'-P energy: -17.277
bonds (distance) P-C4' energy: -28.128
flat angles C4'-P-C4' energy: -21.187
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -10.939
Dist. restrs. and SS energy: 12.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 463
Temperature: 1.350000
Total energy: -153.795642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.795642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.218402 (E_RNA)
where:
Base-Base interactions energy: -79.651
where: short stacking energy: -36.684
Base-Backbone interact. energy: 0.335
local terms energy: -91.902169
where:
bonds (distance) C4'-P energy: -22.646
bonds (distance) P-C4' energy: -30.239
flat angles C4'-P-C4' energy: -35.607
flat angles P-C4'-P energy: -4.855
tors. eta vs tors. theta energy: 1.445
Dist. restrs. and SS energy: 17.423 (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: 3
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -519.662558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.662558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.008689 (E_RNA)
where:
Base-Base interactions energy: -365.764
where: short stacking energy: -153.119
Base-Backbone interact. energy: -0.077
local terms energy: -169.167889
where:
bonds (distance) C4'-P energy: -32.579
bonds (distance) P-C4' energy: -30.986
flat angles C4'-P-C4' energy: -38.446
flat angles P-C4'-P energy: -22.204
tors. eta vs tors. theta energy: -44.952
Dist. restrs. and SS energy: 15.346 (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: 1
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -511.396942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.396942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.373498 (E_RNA)
where:
Base-Base interactions energy: -357.492
where: short stacking energy: -150.197
Base-Backbone interact. energy: -0.354
local terms energy: -162.527551
where:
bonds (distance) C4'-P energy: -26.780
bonds (distance) P-C4' energy: -32.959
flat angles C4'-P-C4' energy: -35.418
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -44.123
Dist. restrs. and SS energy: 8.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -453.785927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.785927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.144056 (E_RNA)
where:
Base-Base interactions energy: -300.980
where: short stacking energy: -122.216
Base-Backbone interact. energy: 0.442
local terms energy: -168.605950
where:
bonds (distance) C4'-P energy: -29.518
bonds (distance) P-C4' energy: -37.427
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -30.597
tors. eta vs tors. theta energy: -35.161
Dist. restrs. and SS energy: 15.358 (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: 9
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -426.014332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.014332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.575980 (E_RNA)
where:
Base-Base interactions energy: -274.901
where: short stacking energy: -115.126
Base-Backbone interact. energy: 0.041
local terms energy: -158.155711
where:
bonds (distance) C4'-P energy: -36.586
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -37.572
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -35.032
Dist. restrs. and SS energy: 6.562 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -389.487527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.487527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.845926 (E_RNA)
where:
Base-Base interactions energy: -246.224
where: short stacking energy: -96.753
Base-Backbone interact. energy: -1.185
local terms energy: -153.436899
where:
bonds (distance) C4'-P energy: -28.995
bonds (distance) P-C4' energy: -37.280
flat angles C4'-P-C4' energy: -33.850
flat angles P-C4'-P energy: -21.168
tors. eta vs tors. theta energy: -32.143
Dist. restrs. and SS energy: 11.358 (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: 464
Temperature: 1.150000
Total energy: -372.415730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.415730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.989279 (E_RNA)
where:
Base-Base interactions energy: -231.342
where: short stacking energy: -95.159
Base-Backbone interact. energy: -0.709
local terms energy: -151.937875
where:
bonds (distance) C4'-P energy: -26.304
bonds (distance) P-C4' energy: -31.784
flat angles C4'-P-C4' energy: -33.712
flat angles P-C4'-P energy: -26.516
tors. eta vs tors. theta energy: -33.622
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: 5
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -285.641555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.641555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.217416 (E_RNA)
where:
Base-Base interactions energy: -168.358
where: short stacking energy: -71.229
Base-Backbone interact. energy: 0.596
local terms energy: -131.455017
where:
bonds (distance) C4'-P energy: -26.671
bonds (distance) P-C4' energy: -34.034
flat angles C4'-P-C4' energy: -26.877
flat angles P-C4'-P energy: -21.907
tors. eta vs tors. theta energy: -21.966
Dist. restrs. and SS energy: 13.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -202.186541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.186541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.924242 (E_RNA)
where:
Base-Base interactions energy: -118.710
where: short stacking energy: -55.566
Base-Backbone interact. energy: -1.235
local terms energy: -101.979614
where:
bonds (distance) C4'-P energy: -20.250
bonds (distance) P-C4' energy: -26.178
flat angles C4'-P-C4' energy: -30.116
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -8.718
Dist. restrs. and SS energy: 19.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -163.471313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.471313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.754932 (E_RNA)
where:
Base-Base interactions energy: -78.936
where: short stacking energy: -56.435
Base-Backbone interact. energy: -1.044
local terms energy: -93.775611
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -29.550
flat angles C4'-P-C4' energy: -13.455
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: -7.431
Dist. restrs. and SS energy: 10.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 464
Temperature: 1.350000
Total energy: -171.127322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.127322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.414858 (E_RNA)
where:
Base-Base interactions energy: -97.488
where: short stacking energy: -55.997
Base-Backbone interact. energy: -2.489
local terms energy: -92.438224
where:
bonds (distance) C4'-P energy: -23.676
bonds (distance) P-C4' energy: -29.120
flat angles C4'-P-C4' energy: -21.498
flat angles P-C4'-P energy: -14.341
tors. eta vs tors. theta energy: -3.803
Dist. restrs. and SS energy: 21.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -517.786606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.786606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.545490 (E_RNA)
where:
Base-Base interactions energy: -362.146
where: short stacking energy: -154.870
Base-Backbone interact. energy: -1.399
local terms energy: -169.000943
where:
bonds (distance) C4'-P energy: -34.429
bonds (distance) P-C4' energy: -29.307
flat angles C4'-P-C4' energy: -34.028
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -45.992
Dist. restrs. and SS energy: 14.759 (S_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: 465
Temperature: 0.950000
Total energy: -499.020316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.020316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.704134 (E_RNA)
where:
Base-Base interactions energy: -343.803
where: short stacking energy: -138.587
Base-Backbone interact. energy: 0.673
local terms energy: -164.574001
where:
bonds (distance) C4'-P energy: -37.898
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -28.176
flat angles P-C4'-P energy: -23.308
tors. eta vs tors. theta energy: -44.038
Dist. restrs. and SS energy: 8.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -446.539817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.539817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.929000 (E_RNA)
where:
Base-Base interactions energy: -314.727
where: short stacking energy: -130.709
Base-Backbone interact. energy: 0.121
local terms energy: -147.323330
where:
bonds (distance) C4'-P energy: -25.799
bonds (distance) P-C4' energy: -29.771
flat angles C4'-P-C4' energy: -33.298
flat angles P-C4'-P energy: -29.120
tors. eta vs tors. theta energy: -29.334
Dist. restrs. and SS energy: 15.389 (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: 9
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -434.355320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.355320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.363426 (E_RNA)
where:
Base-Base interactions energy: -277.220
where: short stacking energy: -132.203
Base-Backbone interact. energy: -0.198
local terms energy: -166.944865
where:
bonds (distance) C4'-P energy: -32.137
bonds (distance) P-C4' energy: -33.870
flat angles C4'-P-C4' energy: -37.154
flat angles P-C4'-P energy: -22.426
tors. eta vs tors. theta energy: -41.358
Dist. restrs. and SS energy: 10.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -390.610873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.610873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.480405 (E_RNA)
where:
Base-Base interactions energy: -252.528
where: short stacking energy: -104.935
Base-Backbone interact. energy: 0.432
local terms energy: -146.384334
where:
bonds (distance) C4'-P energy: -33.294
bonds (distance) P-C4' energy: -29.572
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -20.081
tors. eta vs tors. theta energy: -33.450
Dist. restrs. and SS energy: 7.870 (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: 8
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -339.600498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.600498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.117643 (E_RNA)
where:
Base-Base interactions energy: -213.867
where: short stacking energy: -88.441
Base-Backbone interact. energy: 0.367
local terms energy: -133.617267
where:
bonds (distance) C4'-P energy: -25.815
bonds (distance) P-C4' energy: -35.707
flat angles C4'-P-C4' energy: -31.298
flat angles P-C4'-P energy: -14.642
tors. eta vs tors. theta energy: -26.156
Dist. restrs. and SS energy: 7.517 (S_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: 465
Temperature: 1.200000
Total energy: -331.727051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.727051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.182401 (E_RNA)
where:
Base-Base interactions energy: -209.922
where: short stacking energy: -79.937
Base-Backbone interact. energy: 1.872
local terms energy: -140.479084
where:
bonds (distance) C4'-P energy: -30.572
bonds (distance) P-C4' energy: -32.672
flat angles C4'-P-C4' energy: -30.753
flat angles P-C4'-P energy: -25.200
tors. eta vs tors. theta energy: -21.282
Dist. restrs. and SS energy: 12.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.347 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -179.782821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.782821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.095279 (E_RNA)
where:
Base-Base interactions energy: -71.341
where: short stacking energy: -52.734
Base-Backbone interact. energy: 0.097
local terms energy: -120.850729
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -37.998
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -19.828
tors. eta vs tors. theta energy: -2.135
Dist. restrs. and SS energy: 12.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 465
Temperature: 1.300000
Total energy: -158.180637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.180637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.299196 (E_RNA)
where:
Base-Base interactions energy: -57.204
where: short stacking energy: -46.873
Base-Backbone interact. energy: 0.507
local terms energy: -115.337431
where:
bonds (distance) C4'-P energy: -32.683
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -22.295
flat angles P-C4'-P energy: -21.326
tors. eta vs tors. theta energy: -3.528
Dist. restrs. and SS energy: 13.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.736 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 465
Temperature: 1.350000
Total energy: -144.817659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.817659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.085837 (E_RNA)
where:
Base-Base interactions energy: -51.626
where: short stacking energy: -37.972
Base-Backbone interact. energy: -0.968
local terms energy: -105.492217
where:
bonds (distance) C4'-P energy: -30.095
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -30.719
flat angles P-C4'-P energy: -13.497
tors. eta vs tors. theta energy: -2.589
Dist. restrs. and SS energy: 13.268 (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: 3
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -534.375336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.375336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.630952 (E_RNA)
where:
Base-Base interactions energy: -371.922
where: short stacking energy: -153.120
Base-Backbone interact. energy: -0.788
local terms energy: -174.920943
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -37.391
flat angles C4'-P-C4' energy: -37.799
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -44.028
Dist. restrs. and SS energy: 13.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -502.001453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.001453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.653478 (E_RNA)
where:
Base-Base interactions energy: -352.923
where: short stacking energy: -144.719
Base-Backbone interact. energy: -0.299
local terms energy: -159.431858
where:
bonds (distance) C4'-P energy: -26.030
bonds (distance) P-C4' energy: -35.156
flat angles C4'-P-C4' energy: -33.131
flat angles P-C4'-P energy: -25.601
tors. eta vs tors. theta energy: -39.514
Dist. restrs. and SS energy: 10.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -452.356052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.356052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.859586 (E_RNA)
where:
Base-Base interactions energy: -306.925
where: short stacking energy: -134.899
Base-Backbone interact. energy: -0.814
local terms energy: -153.120533
where:
bonds (distance) C4'-P energy: -25.625
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -37.592
flat angles P-C4'-P energy: -18.654
tors. eta vs tors. theta energy: -42.296
Dist. restrs. and SS energy: 8.504 (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: 10
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -444.167499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.167499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.721963 (E_RNA)
where:
Base-Base interactions energy: -303.770
where: short stacking energy: -134.884
Base-Backbone interact. energy: 0.072
local terms energy: -155.023883
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -37.960
flat angles C4'-P-C4' energy: -31.660
flat angles P-C4'-P energy: -21.322
tors. eta vs tors. theta energy: -36.246
Dist. restrs. and SS energy: 14.554 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -382.979548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.979548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.674000 (E_RNA)
where:
Base-Base interactions energy: -240.851
where: short stacking energy: -110.678
Base-Backbone interact. energy: -0.497
local terms energy: -148.326040
where:
bonds (distance) C4'-P energy: -27.149
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -27.212
tors. eta vs tors. theta energy: -31.128
Dist. restrs. and SS energy: 6.694 (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: 2
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -357.848768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.848768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.826675 (E_RNA)
where:
Base-Base interactions energy: -236.823
where: short stacking energy: -102.415
Base-Backbone interact. energy: -0.978
local terms energy: -132.025272
where:
bonds (distance) C4'-P energy: -26.413
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -27.922
flat angles P-C4'-P energy: -22.047
tors. eta vs tors. theta energy: -25.585
Dist. restrs. and SS energy: 11.978 (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: 5
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -296.965876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.965876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.753589 (E_RNA)
where:
Base-Base interactions energy: -164.010
where: short stacking energy: -71.452
Base-Backbone interact. energy: -0.476
local terms energy: -147.506388
where:
bonds (distance) C4'-P energy: -36.108
bonds (distance) P-C4' energy: -38.821
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -21.427
Dist. restrs. and SS energy: 14.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.238 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 4
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -162.957447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.957447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.540525 (E_RNA)
where:
Base-Base interactions energy: -57.995
where: short stacking energy: -44.273
Base-Backbone interact. energy: -1.623
local terms energy: -115.922423
where:
bonds (distance) C4'-P energy: -29.499
bonds (distance) P-C4' energy: -37.897
flat angles C4'-P-C4' energy: -30.233
flat angles P-C4'-P energy: -7.198
tors. eta vs tors. theta energy: -11.095
Dist. restrs. and SS energy: 12.583 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -153.777583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.777583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.003776 (E_RNA)
where:
Base-Base interactions energy: -73.515
where: short stacking energy: -53.055
Base-Backbone interact. energy: -1.856
local terms energy: -93.632396
where:
bonds (distance) C4'-P energy: -16.650
bonds (distance) P-C4' energy: -23.834
flat angles C4'-P-C4' energy: -24.848
flat angles P-C4'-P energy: -16.328
tors. eta vs tors. theta energy: -11.972
Dist. restrs. and SS energy: 15.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 466
Temperature: 1.350000
Total energy: -147.772929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.772929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.108960 (E_RNA)
where:
Base-Base interactions energy: -66.769
where: short stacking energy: -39.135
Base-Backbone interact. energy: -0.074
local terms energy: -93.266076
where:
bonds (distance) C4'-P energy: -30.444
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -23.903
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: 9.680
Dist. restrs. and SS energy: 12.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -540.126623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.126623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.497807 (E_RNA)
where:
Base-Base interactions energy: -384.290
where: short stacking energy: -153.414
Base-Backbone interact. energy: -2.280
local terms energy: -164.928347
where:
bonds (distance) C4'-P energy: -28.561
bonds (distance) P-C4' energy: -28.597
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -26.443
tors. eta vs tors. theta energy: -48.482
Dist. restrs. and SS energy: 11.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -500.685784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.685784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.466398 (E_RNA)
where:
Base-Base interactions energy: -346.023
where: short stacking energy: -146.788
Base-Backbone interact. energy: -0.799
local terms energy: -160.643914
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -27.375
flat angles C4'-P-C4' energy: -37.157
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -43.335
Dist. restrs. and SS energy: 6.781 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -450.378371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.378371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.989802 (E_RNA)
where:
Base-Base interactions energy: -312.310
where: short stacking energy: -132.938
Base-Backbone interact. energy: -0.321
local terms energy: -145.358627
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -36.295
flat angles C4'-P-C4' energy: -29.709
flat angles P-C4'-P energy: -14.382
tors. eta vs tors. theta energy: -42.535
Dist. restrs. and SS energy: 7.611 (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: 10
=====================================
Write number: 467
Temperature: 1.050000
Total energy: -434.515250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.515250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.130813 (E_RNA)
where:
Base-Base interactions energy: -306.894
where: short stacking energy: -141.650
Base-Backbone interact. energy: -0.066
local terms energy: -142.170773
where:
bonds (distance) C4'-P energy: -25.807
bonds (distance) P-C4' energy: -27.423
flat angles C4'-P-C4' energy: -29.350
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -38.273
Dist. restrs. and SS energy: 14.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 467
Temperature: 1.100000
Total energy: -377.481781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.481781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.841831 (E_RNA)
where:
Base-Base interactions energy: -241.210
where: short stacking energy: -114.060
Base-Backbone interact. energy: -0.051
local terms energy: -146.580804
where:
bonds (distance) C4'-P energy: -29.542
bonds (distance) P-C4' energy: -34.301
flat angles C4'-P-C4' energy: -33.683
flat angles P-C4'-P energy: -17.901
tors. eta vs tors. theta energy: -31.153
Dist. restrs. and SS energy: 10.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -333.299069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.299069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.199724 (E_RNA)
where:
Base-Base interactions energy: -220.440
where: short stacking energy: -84.162
Base-Backbone interact. energy: -0.548
local terms energy: -126.212147
where:
bonds (distance) C4'-P energy: -27.526
bonds (distance) P-C4' energy: -23.669
flat angles C4'-P-C4' energy: -35.263
flat angles P-C4'-P energy: -18.022
tors. eta vs tors. theta energy: -21.732
Dist. restrs. and SS energy: 13.901 (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: 5
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -316.597733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.597733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.398250 (E_RNA)
where:
Base-Base interactions energy: -200.151
where: short stacking energy: -86.852
Base-Backbone interact. energy: -1.313
local terms energy: -134.934391
where:
bonds (distance) C4'-P energy: -33.831
bonds (distance) P-C4' energy: -32.882
flat angles C4'-P-C4' energy: -29.072
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -26.724
Dist. restrs. and SS energy: 19.801 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -210.192659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.192659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.263304 (E_RNA)
where:
Base-Base interactions energy: -116.923
where: short stacking energy: -51.330
Base-Backbone interact. energy: -0.106
local terms energy: -108.234885
where:
bonds (distance) C4'-P energy: -28.996
bonds (distance) P-C4' energy: -22.021
flat angles C4'-P-C4' energy: -31.403
flat angles P-C4'-P energy: -18.118
tors. eta vs tors. theta energy: -7.697
Dist. restrs. and SS energy: 15.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -159.120580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.120580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.751777 (E_RNA)
where:
Base-Base interactions energy: -77.711
where: short stacking energy: -42.777
Base-Backbone interact. energy: -0.309
local terms energy: -101.731687
where:
bonds (distance) C4'-P energy: -27.985
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -14.519
tors. eta vs tors. theta energy: 2.516
Dist. restrs. and SS energy: 20.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 467
Temperature: 1.350000
Total energy: -124.054338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.054338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.519450 (E_RNA)
where:
Base-Base interactions energy: -40.472
where: short stacking energy: -26.570
Base-Backbone interact. energy: 1.592
local terms energy: -100.433612
where:
bonds (distance) C4'-P energy: -28.470
bonds (distance) P-C4' energy: -34.889
flat angles C4'-P-C4' energy: -24.257
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: 5.336
Dist. restrs. and SS energy: 14.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -538.372755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.372755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.302856 (E_RNA)
where:
Base-Base interactions energy: -372.574
where: short stacking energy: -157.236
Base-Backbone interact. energy: -2.679
local terms energy: -176.050204
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -42.122
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -47.969
Dist. restrs. and SS energy: 12.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -492.098103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.098103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.101873 (E_RNA)
where:
Base-Base interactions energy: -333.165
where: short stacking energy: -138.048
Base-Backbone interact. energy: -0.819
local terms energy: -167.117783
where:
bonds (distance) C4'-P energy: -31.950
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -23.315
tors. eta vs tors. theta energy: -45.546
Dist. restrs. and SS energy: 9.004 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -443.007392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.007392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.068060 (E_RNA)
where:
Base-Base interactions energy: -305.094
where: short stacking energy: -130.311
Base-Backbone interact. energy: -0.835
local terms energy: -151.138968
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -25.050
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -24.232
tors. eta vs tors. theta energy: -38.736
Dist. restrs. and SS energy: 14.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -441.684189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.684189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.687149 (E_RNA)
where:
Base-Base interactions energy: -294.984
where: short stacking energy: -130.729
Base-Backbone interact. energy: -0.884
local terms energy: -152.819121
where:
bonds (distance) C4'-P energy: -34.313
bonds (distance) P-C4' energy: -27.008
flat angles C4'-P-C4' energy: -29.006
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -40.679
Dist. restrs. and SS energy: 7.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 468
Temperature: 1.100000
Total energy: -364.862233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.862233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.568377 (E_RNA)
where:
Base-Base interactions energy: -228.474
where: short stacking energy: -99.173
Base-Backbone interact. energy: -1.166
local terms energy: -144.928801
where:
bonds (distance) C4'-P energy: -29.755
bonds (distance) P-C4' energy: -38.639
flat angles C4'-P-C4' energy: -30.098
flat angles P-C4'-P energy: -22.843
tors. eta vs tors. theta energy: -23.595
Dist. restrs. and SS energy: 9.706 (S_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: 468
Temperature: 1.150000
Total energy: -360.744694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.744694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.031000 (E_RNA)
where:
Base-Base interactions energy: -253.907
where: short stacking energy: -110.600
Base-Backbone interact. energy: 0.648
local terms energy: -118.771783
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -23.034
flat angles C4'-P-C4' energy: -23.158
flat angles P-C4'-P energy: -18.640
tors. eta vs tors. theta energy: -27.822
Dist. restrs. and SS energy: 11.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -322.649191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.649191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.286684 (E_RNA)
where:
Base-Base interactions energy: -215.281
where: short stacking energy: -96.647
Base-Backbone interact. energy: 3.144
local terms energy: -129.150040
where:
bonds (distance) C4'-P energy: -28.315
bonds (distance) P-C4' energy: -31.513
flat angles C4'-P-C4' energy: -25.029
flat angles P-C4'-P energy: -19.409
tors. eta vs tors. theta energy: -24.884
Dist. restrs. and SS energy: 18.637 (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: 7
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -189.015542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.015542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.325566 (E_RNA)
where:
Base-Base interactions energy: -105.189
where: short stacking energy: -46.884
Base-Backbone interact. energy: -0.379
local terms energy: -102.756916
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -27.576
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -6.738
Dist. restrs. and SS energy: 19.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -149.818669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.818669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.649063 (E_RNA)
where:
Base-Base interactions energy: -59.169
where: short stacking energy: -36.488
Base-Backbone interact. energy: -0.258
local terms energy: -100.556379
where:
bonds (distance) C4'-P energy: -29.372
bonds (distance) P-C4' energy: -30.815
flat angles C4'-P-C4' energy: -21.441
flat angles P-C4'-P energy: -19.336
tors. eta vs tors. theta energy: 0.407
Dist. restrs. and SS energy: 9.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -146.049480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.049480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.098261 (E_RNA)
where:
Base-Base interactions energy: -59.675
where: short stacking energy: -41.650
Base-Backbone interact. energy: 0.070
local terms energy: -100.492463
where:
bonds (distance) C4'-P energy: -27.884
bonds (distance) P-C4' energy: -27.918
flat angles C4'-P-C4' energy: -25.170
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -4.979
Dist. restrs. and SS energy: 14.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -545.306444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.306444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.703296 (E_RNA)
where:
Base-Base interactions energy: -383.874
where: short stacking energy: -154.381
Base-Backbone interact. energy: -1.723
local terms energy: -173.106550
where:
bonds (distance) C4'-P energy: -32.708
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -40.302
flat angles P-C4'-P energy: -27.113
tors. eta vs tors. theta energy: -44.170
Dist. restrs. and SS energy: 13.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -492.099379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.099379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.330908 (E_RNA)
where:
Base-Base interactions energy: -329.305
where: short stacking energy: -147.167
Base-Backbone interact. energy: -0.932
local terms energy: -172.094372
where:
bonds (distance) C4'-P energy: -32.885
bonds (distance) P-C4' energy: -34.002
flat angles C4'-P-C4' energy: -36.177
flat angles P-C4'-P energy: -26.535
tors. eta vs tors. theta energy: -42.495
Dist. restrs. and SS energy: 10.232 (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: 10
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -432.146650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.146650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.103468 (E_RNA)
where:
Base-Base interactions energy: -287.751
where: short stacking energy: -119.471
Base-Backbone interact. energy: 0.608
local terms energy: -159.960246
where:
bonds (distance) C4'-P energy: -29.289
bonds (distance) P-C4' energy: -33.259
flat angles C4'-P-C4' energy: -38.884
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -37.540
Dist. restrs. and SS energy: 14.957 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -430.991350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.991350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.965029 (E_RNA)
where:
Base-Base interactions energy: -297.048
where: short stacking energy: -132.532
Base-Backbone interact. energy: -0.101
local terms energy: -141.215224
where:
bonds (distance) C4'-P energy: -32.540
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -23.331
flat angles P-C4'-P energy: -19.610
tors. eta vs tors. theta energy: -36.333
Dist. restrs. and SS energy: 6.974 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -392.464504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.464504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.646039 (E_RNA)
where:
Base-Base interactions energy: -275.817
where: short stacking energy: -115.254
Base-Backbone interact. energy: -1.551
local terms energy: -127.278890
where:
bonds (distance) C4'-P energy: -28.771
bonds (distance) P-C4' energy: -30.664
flat angles C4'-P-C4' energy: -25.344
flat angles P-C4'-P energy: -15.059
tors. eta vs tors. theta energy: -27.441
Dist. restrs. and SS energy: 12.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -362.613968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.613968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.879655 (E_RNA)
where:
Base-Base interactions energy: -236.917
where: short stacking energy: -94.468
Base-Backbone interact. energy: -0.963
local terms energy: -139.000114
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -33.665
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -17.413
tors. eta vs tors. theta energy: -21.630
Dist. restrs. and SS energy: 14.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -293.520502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.520502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.317596 (E_RNA)
where:
Base-Base interactions energy: -201.599
where: short stacking energy: -92.664
Base-Backbone interact. energy: 2.841
local terms energy: -109.559962
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -35.036
flat angles C4'-P-C4' energy: -22.118
flat angles P-C4'-P energy: -14.363
tors. eta vs tors. theta energy: -15.898
Dist. restrs. and SS energy: 14.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -178.142615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.142615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.355646 (E_RNA)
where:
Base-Base interactions energy: -96.248
where: short stacking energy: -59.745
Base-Backbone interact. energy: -0.680
local terms energy: -96.828489
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -29.485
flat angles C4'-P-C4' energy: -18.507
flat angles P-C4'-P energy: -11.200
tors. eta vs tors. theta energy: -7.548
Dist. restrs. and SS energy: 14.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.400 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -139.075853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.075853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.189395 (E_RNA)
where:
Base-Base interactions energy: -66.949
where: short stacking energy: -31.777
Base-Backbone interact. energy: -0.538
local terms energy: -79.288081
where:
bonds (distance) C4'-P energy: -27.745
bonds (distance) P-C4' energy: -24.315
flat angles C4'-P-C4' energy: -13.775
flat angles P-C4'-P energy: -16.957
tors. eta vs tors. theta energy: 3.503
Dist. restrs. and SS energy: 7.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.585 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -131.962420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.962420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.274617 (E_RNA)
where:
Base-Base interactions energy: -43.650
where: short stacking energy: -34.257
Base-Backbone interact. energy: -1.157
local terms energy: -108.467223
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -29.321
flat angles C4'-P-C4' energy: -35.812
flat angles P-C4'-P energy: -14.130
tors. eta vs tors. theta energy: -1.205
Dist. restrs. and SS energy: 21.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -528.612873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.612873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.211207 (E_RNA)
where:
Base-Base interactions energy: -369.477
where: short stacking energy: -152.334
Base-Backbone interact. energy: -1.918
local terms energy: -172.816336
where:
bonds (distance) C4'-P energy: -31.840
bonds (distance) P-C4' energy: -36.387
flat angles C4'-P-C4' energy: -36.228
flat angles P-C4'-P energy: -24.564
tors. eta vs tors. theta energy: -43.796
Dist. restrs. and SS energy: 15.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -488.898206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.898206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.741539 (E_RNA)
where:
Base-Base interactions energy: -336.012
where: short stacking energy: -138.343
Base-Backbone interact. energy: -1.675
local terms energy: -161.054722
where:
bonds (distance) C4'-P energy: -34.777
bonds (distance) P-C4' energy: -28.993
flat angles C4'-P-C4' energy: -38.974
flat angles P-C4'-P energy: -21.220
tors. eta vs tors. theta energy: -37.091
Dist. restrs. and SS energy: 9.843 (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: 9
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -463.290384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.290384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.417984 (E_RNA)
where:
Base-Base interactions energy: -319.197
where: short stacking energy: -143.869
Base-Backbone interact. energy: 0.309
local terms energy: -152.530039
where:
bonds (distance) C4'-P energy: -33.306
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -24.370
flat angles P-C4'-P energy: -20.550
tors. eta vs tors. theta energy: -39.827
Dist. restrs. and SS energy: 8.128 (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: 10
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -426.834427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.834427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.911387 (E_RNA)
where:
Base-Base interactions energy: -295.855
where: short stacking energy: -119.798
Base-Backbone interact. energy: -0.396
local terms energy: -149.660637
where:
bonds (distance) C4'-P energy: -32.426
bonds (distance) P-C4' energy: -28.936
flat angles C4'-P-C4' energy: -32.192
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -33.774
Dist. restrs. and SS energy: 19.077 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -374.547593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.547593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.590103 (E_RNA)
where:
Base-Base interactions energy: -235.386
where: short stacking energy: -116.452
Base-Backbone interact. energy: 0.972
local terms energy: -151.176178
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -36.258
flat angles C4'-P-C4' energy: -31.935
flat angles P-C4'-P energy: -22.489
tors. eta vs tors. theta energy: -33.333
Dist. restrs. and SS energy: 11.043 (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: 2
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -333.064273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.064273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.056351 (E_RNA)
where:
Base-Base interactions energy: -218.044
where: short stacking energy: -79.828
Base-Backbone interact. energy: -0.272
local terms energy: -128.740584
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -26.013
flat angles C4'-P-C4' energy: -27.052
flat angles P-C4'-P energy: -23.923
tors. eta vs tors. theta energy: -22.839
Dist. restrs. and SS energy: 13.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -225.328242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.328242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.464568 (E_RNA)
where:
Base-Base interactions energy: -141.678
where: short stacking energy: -61.925
Base-Backbone interact. energy: -0.696
local terms energy: -107.372085
where:
bonds (distance) C4'-P energy: -26.171
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -24.420
flat angles P-C4'-P energy: -19.073
tors. eta vs tors. theta energy: -9.693
Dist. restrs. and SS energy: 24.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -195.138919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.138919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.483292 (E_RNA)
where:
Base-Base interactions energy: -106.113
where: short stacking energy: -57.885
Base-Backbone interact. energy: -0.221
local terms energy: -99.149046
where:
bonds (distance) C4'-P energy: -28.960
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -24.705
flat angles P-C4'-P energy: -11.094
tors. eta vs tors. theta energy: -6.760
Dist. restrs. and SS energy: 10.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 470
Temperature: 1.300000
Total energy: -168.468635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.468635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.935740 (E_RNA)
where:
Base-Base interactions energy: -84.474
where: short stacking energy: -55.765
Base-Backbone interact. energy: 1.667
local terms energy: -102.129633
where:
bonds (distance) C4'-P energy: -25.818
bonds (distance) P-C4' energy: -28.432
flat angles C4'-P-C4' energy: -26.716
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -2.741
Dist. restrs. and SS energy: 16.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -169.902689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.902689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.983853 (E_RNA)
where:
Base-Base interactions energy: -72.394
where: short stacking energy: -40.717
Base-Backbone interact. energy: -0.065
local terms energy: -110.524760
where:
bonds (distance) C4'-P energy: -27.886
bonds (distance) P-C4' energy: -36.589
flat angles C4'-P-C4' energy: -31.441
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: 2.243
Dist. restrs. and SS energy: 13.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -537.946553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.946553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.830827 (E_RNA)
where:
Base-Base interactions energy: -367.176
where: short stacking energy: -153.546
Base-Backbone interact. energy: -0.010
local terms energy: -184.644509
where:
bonds (distance) C4'-P energy: -32.170
bonds (distance) P-C4' energy: -36.738
flat angles C4'-P-C4' energy: -37.951
flat angles P-C4'-P energy: -29.223
tors. eta vs tors. theta energy: -48.563
Dist. restrs. and SS energy: 13.884 (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: 1
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -484.243959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.243959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.770944 (E_RNA)
where:
Base-Base interactions energy: -327.366
where: short stacking energy: -136.137
Base-Backbone interact. energy: -0.857
local terms energy: -165.547206
where:
bonds (distance) C4'-P energy: -33.424
bonds (distance) P-C4' energy: -34.031
flat angles C4'-P-C4' energy: -38.239
flat angles P-C4'-P energy: -24.535
tors. eta vs tors. theta energy: -35.318
Dist. restrs. and SS energy: 9.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -473.611964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.611964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.122525 (E_RNA)
where:
Base-Base interactions energy: -324.913
where: short stacking energy: -145.713
Base-Backbone interact. energy: 0.683
local terms energy: -159.892469
where:
bonds (distance) C4'-P energy: -28.323
bonds (distance) P-C4' energy: -32.391
flat angles C4'-P-C4' energy: -35.593
flat angles P-C4'-P energy: -23.467
tors. eta vs tors. theta energy: -40.118
Dist. restrs. and SS energy: 10.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 471
Temperature: 1.050000
Total energy: -437.474173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.474173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.115736 (E_RNA)
where:
Base-Base interactions energy: -295.754
where: short stacking energy: -122.376
Base-Backbone interact. energy: 0.119
local terms energy: -157.480714
where:
bonds (distance) C4'-P energy: -37.059
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -31.937
flat angles P-C4'-P energy: -21.390
tors. eta vs tors. theta energy: -38.292
Dist. restrs. and SS energy: 15.642 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -377.786828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.756876 (E_RNA)
where:
Base-Base interactions energy: -241.626
where: short stacking energy: -117.859
Base-Backbone interact. energy: -0.061
local terms energy: -144.069282
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -31.465
flat angles P-C4'-P energy: -22.866
tors. eta vs tors. theta energy: -29.914
Dist. restrs. and SS energy: 7.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -329.301668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.301668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.318831 (E_RNA)
where:
Base-Base interactions energy: -220.782
where: short stacking energy: -95.433
Base-Backbone interact. energy: 1.272
local terms energy: -122.808864
where:
bonds (distance) C4'-P energy: -24.257
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -26.638
flat angles P-C4'-P energy: -24.942
tors. eta vs tors. theta energy: -15.713
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: 7, replica: 5
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -280.998341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.998341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.617462 (E_RNA)
where:
Base-Base interactions energy: -171.610
where: short stacking energy: -88.279
Base-Backbone interact. energy: -0.428
local terms energy: -131.579519
where:
bonds (distance) C4'-P energy: -32.307
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -24.832
flat angles P-C4'-P energy: -18.808
tors. eta vs tors. theta energy: -23.103
Dist. restrs. and SS energy: 22.619 (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: 7
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -183.579298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.579298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.419518 (E_RNA)
where:
Base-Base interactions energy: -91.320
where: short stacking energy: -60.828
Base-Backbone interact. energy: -0.486
local terms energy: -112.613903
where:
bonds (distance) C4'-P energy: -30.332
bonds (distance) P-C4' energy: -34.347
flat angles C4'-P-C4' energy: -27.194
flat angles P-C4'-P energy: -11.895
tors. eta vs tors. theta energy: -8.846
Dist. restrs. and SS energy: 20.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -148.887494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.887494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.826748 (E_RNA)
where:
Base-Base interactions energy: -68.902
where: short stacking energy: -39.063
Base-Backbone interact. energy: -1.616
local terms energy: -91.308921
where:
bonds (distance) C4'-P energy: -23.955
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -18.074
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: 6.991
Dist. restrs. and SS energy: 12.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 471
Temperature: 1.350000
Total energy: -141.070156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.349391 (E_RNA)
where:
Base-Base interactions energy: -77.658
where: short stacking energy: -43.375
Base-Backbone interact. energy: 0.180
local terms energy: -73.871098
where:
bonds (distance) C4'-P energy: -18.539
bonds (distance) P-C4' energy: -31.199
flat angles C4'-P-C4' energy: -18.155
flat angles P-C4'-P energy: -1.931
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 10.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -534.375585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.375585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.001159 (E_RNA)
where:
Base-Base interactions energy: -365.872
where: short stacking energy: -148.376
Base-Backbone interact. energy: -1.354
local terms energy: -179.774950
where:
bonds (distance) C4'-P energy: -33.969
bonds (distance) P-C4' energy: -34.290
flat angles C4'-P-C4' energy: -35.579
flat angles P-C4'-P energy: -27.927
tors. eta vs tors. theta energy: -48.010
Dist. restrs. and SS energy: 12.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -487.434311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.434311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.758680 (E_RNA)
where:
Base-Base interactions energy: -334.299
where: short stacking energy: -144.019
Base-Backbone interact. energy: 0.907
local terms energy: -164.366492
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -39.127
flat angles C4'-P-C4' energy: -34.560
flat angles P-C4'-P energy: -24.140
tors. eta vs tors. theta energy: -34.504
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: 3, replica: 10
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -451.953028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.953028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.145313 (E_RNA)
where:
Base-Base interactions energy: -316.570
where: short stacking energy: -134.999
Base-Backbone interact. energy: 1.923
local terms energy: -151.498177
where:
bonds (distance) C4'-P energy: -28.245
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -35.610
flat angles P-C4'-P energy: -23.297
tors. eta vs tors. theta energy: -37.900
Dist. restrs. and SS energy: 14.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -447.473116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.473116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.872096 (E_RNA)
where:
Base-Base interactions energy: -289.808
where: short stacking energy: -133.651
Base-Backbone interact. energy: -0.580
local terms energy: -169.483291
where:
bonds (distance) C4'-P energy: -31.929
bonds (distance) P-C4' energy: -33.199
flat angles C4'-P-C4' energy: -34.317
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -46.850
Dist. restrs. and SS energy: 12.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -379.816799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.816799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.389117 (E_RNA)
where:
Base-Base interactions energy: -240.075
where: short stacking energy: -114.785
Base-Backbone interact. energy: -3.331
local terms energy: -147.983074
where:
bonds (distance) C4'-P energy: -29.166
bonds (distance) P-C4' energy: -32.069
flat angles C4'-P-C4' energy: -32.631
flat angles P-C4'-P energy: -22.450
tors. eta vs tors. theta energy: -31.668
Dist. restrs. and SS energy: 11.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -334.426509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.426509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.520794 (E_RNA)
where:
Base-Base interactions energy: -228.362
where: short stacking energy: -87.171
Base-Backbone interact. energy: 2.811
local terms energy: -121.969837
where:
bonds (distance) C4'-P energy: -26.294
bonds (distance) P-C4' energy: -36.303
flat angles C4'-P-C4' energy: -23.757
flat angles P-C4'-P energy: -16.935
tors. eta vs tors. theta energy: -18.680
Dist. restrs. and SS energy: 13.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -261.188596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.188596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.843848 (E_RNA)
where:
Base-Base interactions energy: -144.312
where: short stacking energy: -75.279
Base-Backbone interact. energy: -2.551
local terms energy: -126.981284
where:
bonds (distance) C4'-P energy: -28.390
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -30.328
flat angles P-C4'-P energy: -19.684
tors. eta vs tors. theta energy: -17.663
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: 8, replica: 7
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -226.389134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.389134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.651719 (E_RNA)
where:
Base-Base interactions energy: -121.018
where: short stacking energy: -67.376
Base-Backbone interact. energy: -1.094
local terms energy: -128.539057
where:
bonds (distance) C4'-P energy: -32.160
bonds (distance) P-C4' energy: -28.943
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -21.996
tors. eta vs tors. theta energy: -17.474
Dist. restrs. and SS energy: 24.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -175.140852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.140852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.548846 (E_RNA)
where:
Base-Base interactions energy: -73.032
where: short stacking energy: -62.637
Base-Backbone interact. energy: 2.789
local terms energy: -123.306481
where:
bonds (distance) C4'-P energy: -29.963
bonds (distance) P-C4' energy: -30.765
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -15.990
Dist. restrs. and SS energy: 18.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -151.132983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.132983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.784966 (E_RNA)
where:
Base-Base interactions energy: -64.771
where: short stacking energy: -31.123
Base-Backbone interact. energy: -0.956
local terms energy: -98.058561
where:
bonds (distance) C4'-P energy: -31.510
bonds (distance) P-C4' energy: -32.130
flat angles C4'-P-C4' energy: -24.246
flat angles P-C4'-P energy: -12.206
tors. eta vs tors. theta energy: 2.034
Dist. restrs. and SS energy: 12.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -526.258414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.258414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.756203 (E_RNA)
where:
Base-Base interactions energy: -372.061
where: short stacking energy: -155.861
Base-Backbone interact. energy: -1.608
local terms energy: -167.086641
where:
bonds (distance) C4'-P energy: -34.052
bonds (distance) P-C4' energy: -33.752
flat angles C4'-P-C4' energy: -36.367
flat angles P-C4'-P energy: -18.553
tors. eta vs tors. theta energy: -44.363
Dist. restrs. and SS energy: 14.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 473
Temperature: 0.950000
Total energy: -481.036608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.036608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.116675 (E_RNA)
where:
Base-Base interactions energy: -353.193
where: short stacking energy: -150.364
Base-Backbone interact. energy: 0.035
local terms energy: -140.958812
where:
bonds (distance) C4'-P energy: -34.975
bonds (distance) P-C4' energy: -21.647
flat angles C4'-P-C4' energy: -27.691
flat angles P-C4'-P energy: -18.304
tors. eta vs tors. theta energy: -38.341
Dist. restrs. and SS energy: 13.080 (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: 10
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -456.021912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.021912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.551548 (E_RNA)
where:
Base-Base interactions energy: -314.502
where: short stacking energy: -135.689
Base-Backbone interact. energy: -1.426
local terms energy: -157.623579
where:
bonds (distance) C4'-P energy: -32.310
bonds (distance) P-C4' energy: -31.913
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -27.319
tors. eta vs tors. theta energy: -34.300
Dist. restrs. and SS energy: 17.530 (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: 9
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -438.311166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.311166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.458124 (E_RNA)
where:
Base-Base interactions energy: -296.123
where: short stacking energy: -130.837
Base-Backbone interact. energy: -0.606
local terms energy: -152.728516
where:
bonds (distance) C4'-P energy: -33.551
bonds (distance) P-C4' energy: -33.161
flat angles C4'-P-C4' energy: -25.438
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -41.314
Dist. restrs. and SS energy: 11.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -417.132084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.132084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.332901 (E_RNA)
where:
Base-Base interactions energy: -279.870
where: short stacking energy: -108.693
Base-Backbone interact. energy: -1.577
local terms energy: -142.885784
where:
bonds (distance) C4'-P energy: -31.755
bonds (distance) P-C4' energy: -34.688
flat angles C4'-P-C4' energy: -37.171
flat angles P-C4'-P energy: -14.640
tors. eta vs tors. theta energy: -24.631
Dist. restrs. and SS energy: 7.201 (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: 2
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -409.074413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.074413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.068949 (E_RNA)
where:
Base-Base interactions energy: -286.217
where: short stacking energy: -122.771
Base-Backbone interact. energy: -1.172
local terms energy: -135.679939
where:
bonds (distance) C4'-P energy: -31.061
bonds (distance) P-C4' energy: -27.534
flat angles C4'-P-C4' energy: -29.217
flat angles P-C4'-P energy: -20.613
tors. eta vs tors. theta energy: -27.255
Dist. restrs. and SS energy: 13.995 (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: 5
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -250.015050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.015050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.134538 (E_RNA)
where:
Base-Base interactions energy: -160.881
where: short stacking energy: -68.401
Base-Backbone interact. energy: 3.214
local terms energy: -111.468005
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -26.123
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -14.918
Dist. restrs. and SS energy: 19.119 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -188.273752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.273752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.568927 (E_RNA)
where:
Base-Base interactions energy: -96.437
where: short stacking energy: -70.057
Base-Backbone interact. energy: -0.017
local terms energy: -116.114698
where:
bonds (distance) C4'-P energy: -19.274
bonds (distance) P-C4' energy: -30.499
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -15.879
tors. eta vs tors. theta energy: -16.596
Dist. restrs. and SS energy: 24.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -158.990194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.990194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.572656 (E_RNA)
where:
Base-Base interactions energy: -71.246
where: short stacking energy: -56.370
Base-Backbone interact. energy: -0.408
local terms energy: -101.918708
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -34.916
flat angles C4'-P-C4' energy: -27.387
flat angles P-C4'-P energy: -12.074
tors. eta vs tors. theta energy: -6.079
Dist. restrs. and SS energy: 14.582 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 473
Temperature: 1.350000
Total energy: -131.789631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.789631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.732526 (E_RNA)
where:
Base-Base interactions energy: -64.115
where: short stacking energy: -47.829
Base-Backbone interact. energy: -0.836
local terms energy: -82.781159
where:
bonds (distance) C4'-P energy: -18.260
bonds (distance) P-C4' energy: -29.081
flat angles C4'-P-C4' energy: -18.730
flat angles P-C4'-P energy: -15.558
tors. eta vs tors. theta energy: -1.152
Dist. restrs. and SS energy: 15.943 (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: 3
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -529.585755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.585755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.741238 (E_RNA)
where:
Base-Base interactions energy: -368.516
where: short stacking energy: -154.358
Base-Backbone interact. energy: -0.194
local terms energy: -172.031293
where:
bonds (distance) C4'-P energy: -28.238
bonds (distance) P-C4' energy: -38.455
flat angles C4'-P-C4' energy: -39.168
flat angles P-C4'-P energy: -21.054
tors. eta vs tors. theta energy: -45.116
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: 2, replica: 1
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -460.956276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.956276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.990572 (E_RNA)
where:
Base-Base interactions energy: -329.778
where: short stacking energy: -128.490
Base-Backbone interact. energy: -0.972
local terms energy: -146.240390
where:
bonds (distance) C4'-P energy: -27.980
bonds (distance) P-C4' energy: -33.758
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -17.541
tors. eta vs tors. theta energy: -33.869
Dist. restrs. and SS energy: 16.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -440.600217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.600217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.703710 (E_RNA)
where:
Base-Base interactions energy: -296.358
where: short stacking energy: -127.334
Base-Backbone interact. energy: -1.529
local terms energy: -156.816932
where:
bonds (distance) C4'-P energy: -30.502
bonds (distance) P-C4' energy: -23.156
flat angles C4'-P-C4' energy: -37.317
flat angles P-C4'-P energy: -26.839
tors. eta vs tors. theta energy: -39.004
Dist. restrs. and SS energy: 14.103 (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: 10
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -422.740341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.740341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.622001 (E_RNA)
where:
Base-Base interactions energy: -291.668
where: short stacking energy: -114.339
Base-Backbone interact. energy: -0.267
local terms energy: -145.687366
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -36.766
flat angles C4'-P-C4' energy: -34.431
flat angles P-C4'-P energy: -15.048
tors. eta vs tors. theta energy: -30.039
Dist. restrs. and SS energy: 14.882 (S_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: 474
Temperature: 1.100000
Total energy: -417.970648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.970648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.490399 (E_RNA)
where:
Base-Base interactions energy: -285.764
where: short stacking energy: -129.678
Base-Backbone interact. energy: -0.536
local terms energy: -146.189491
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -33.973
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -29.395
Dist. restrs. and SS energy: 14.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 474
Temperature: 1.150000
Total energy: -427.312292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.312292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.948674 (E_RNA)
where:
Base-Base interactions energy: -299.247
where: short stacking energy: -119.208
Base-Backbone interact. energy: -0.481
local terms energy: -144.220731
where:
bonds (distance) C4'-P energy: -27.284
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -31.412
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -37.186
Dist. restrs. and SS energy: 16.636 (S_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: 474
Temperature: 1.200000
Total energy: -287.468518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.468518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.732492 (E_RNA)
where:
Base-Base interactions energy: -192.502
where: short stacking energy: -81.452
Base-Backbone interact. energy: -1.070
local terms energy: -114.160551
where:
bonds (distance) C4'-P energy: -24.117
bonds (distance) P-C4' energy: -32.358
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -19.150
tors. eta vs tors. theta energy: -7.512
Dist. restrs. and SS energy: 20.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -206.176571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.176571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.706226 (E_RNA)
where:
Base-Base interactions energy: -116.203
where: short stacking energy: -61.940
Base-Backbone interact. energy: 1.806
local terms energy: -107.309543
where:
bonds (distance) C4'-P energy: -29.173
bonds (distance) P-C4' energy: -34.296
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -2.185
Dist. restrs. and SS energy: 15.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -155.063386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.063386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.571551 (E_RNA)
where:
Base-Base interactions energy: -59.446
where: short stacking energy: -46.534
Base-Backbone interact. energy: -0.766
local terms energy: -107.359549
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -33.634
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -10.589
tors. eta vs tors. theta energy: -1.873
Dist. restrs. and SS energy: 12.508 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -157.092691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.092691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.506320 (E_RNA)
where:
Base-Base interactions energy: -50.681
where: short stacking energy: -36.689
Base-Backbone interact. energy: -1.102
local terms energy: -116.548688
where:
bonds (distance) C4'-P energy: -30.433
bonds (distance) P-C4' energy: -38.080
flat angles C4'-P-C4' energy: -25.245
flat angles P-C4'-P energy: -21.794
tors. eta vs tors. theta energy: -0.996
Dist. restrs. and SS energy: 10.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.826 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -525.883261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.883261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.771449 (E_RNA)
where:
Base-Base interactions energy: -369.342
where: short stacking energy: -143.141
Base-Backbone interact. energy: -2.763
local terms energy: -165.666436
where:
bonds (distance) C4'-P energy: -27.141
bonds (distance) P-C4' energy: -32.960
flat angles C4'-P-C4' energy: -36.523
flat angles P-C4'-P energy: -23.665
tors. eta vs tors. theta energy: -45.377
Dist. restrs. and SS energy: 11.888 (S_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: 475
Temperature: 0.950000
Total energy: -492.947122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.947122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.928770 (E_RNA)
where:
Base-Base interactions energy: -341.232
where: short stacking energy: -134.086
Base-Backbone interact. energy: -1.339
local terms energy: -158.358496
where:
bonds (distance) C4'-P energy: -30.236
bonds (distance) P-C4' energy: -37.853
flat angles C4'-P-C4' energy: -27.692
flat angles P-C4'-P energy: -20.873
tors. eta vs tors. theta energy: -41.705
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: 3, replica: 9
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -452.300122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.300122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.836302 (E_RNA)
where:
Base-Base interactions energy: -302.659
where: short stacking energy: -130.137
Base-Backbone interact. energy: -0.660
local terms energy: -157.516591
where:
bonds (distance) C4'-P energy: -34.447
bonds (distance) P-C4' energy: -27.866
flat angles C4'-P-C4' energy: -33.536
flat angles P-C4'-P energy: -22.223
tors. eta vs tors. theta energy: -39.445
Dist. restrs. and SS energy: 8.536 (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: 10
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -420.134303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.134303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.365135 (E_RNA)
where:
Base-Base interactions energy: -309.687
where: short stacking energy: -109.821
Base-Backbone interact. energy: -1.031
local terms energy: -129.646842
where:
bonds (distance) C4'-P energy: -24.346
bonds (distance) P-C4' energy: -27.527
flat angles C4'-P-C4' energy: -33.234
flat angles P-C4'-P energy: -21.413
tors. eta vs tors. theta energy: -23.126
Dist. restrs. and SS energy: 20.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -410.637921 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.637921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.145069 (E_RNA)
where:
Base-Base interactions energy: -289.556
where: short stacking energy: -123.591
Base-Backbone interact. energy: -0.377
local terms energy: -128.211748
where:
bonds (distance) C4'-P energy: -17.343
bonds (distance) P-C4' energy: -26.448
flat angles C4'-P-C4' energy: -35.698
flat angles P-C4'-P energy: -13.810
tors. eta vs tors. theta energy: -34.913
Dist. restrs. and SS energy: 7.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -428.989443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.989443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.919803 (E_RNA)
where:
Base-Base interactions energy: -309.634
where: short stacking energy: -111.876
Base-Backbone interact. energy: -1.315
local terms energy: -134.971101
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -29.586
flat angles C4'-P-C4' energy: -25.072
flat angles P-C4'-P energy: -18.491
tors. eta vs tors. theta energy: -35.064
Dist. restrs. and SS energy: 16.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -318.392330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.392330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.520988 (E_RNA)
where:
Base-Base interactions energy: -207.819
where: short stacking energy: -98.470
Base-Backbone interact. energy: 1.852
local terms energy: -132.554210
where:
bonds (distance) C4'-P energy: -28.528
bonds (distance) P-C4' energy: -33.606
flat angles C4'-P-C4' energy: -30.360
flat angles P-C4'-P energy: -17.321
tors. eta vs tors. theta energy: -22.740
Dist. restrs. and SS energy: 20.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -202.308705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.308705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.211431 (E_RNA)
where:
Base-Base interactions energy: -105.569
where: short stacking energy: -68.234
Base-Backbone interact. energy: 1.039
local terms energy: -110.681521
where:
bonds (distance) C4'-P energy: -24.474
bonds (distance) P-C4' energy: -33.012
flat angles C4'-P-C4' energy: -26.363
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: -9.992
Dist. restrs. and SS energy: 12.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 475
Temperature: 1.300000
Total energy: -153.482089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.482089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.451585 (E_RNA)
where:
Base-Base interactions energy: -62.385
where: short stacking energy: -39.304
Base-Backbone interact. energy: -1.230
local terms energy: -105.836553
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -28.598
flat angles C4'-P-C4' energy: -28.505
flat angles P-C4'-P energy: -24.331
tors. eta vs tors. theta energy: 4.173
Dist. restrs. and SS energy: 15.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 475
Temperature: 1.350000
Total energy: -139.155696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.155696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.388350 (E_RNA)
where:
Base-Base interactions energy: -69.357
where: short stacking energy: -54.647
Base-Backbone interact. energy: -0.474
local terms energy: -88.557779
where:
bonds (distance) C4'-P energy: -22.373
bonds (distance) P-C4' energy: -27.610
flat angles C4'-P-C4' energy: -17.171
flat angles P-C4'-P energy: -11.999
tors. eta vs tors. theta energy: -9.405
Dist. restrs. and SS energy: 19.233 (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: 1
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -507.274741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.274741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.971091 (E_RNA)
where:
Base-Base interactions energy: -359.418
where: short stacking energy: -140.836
Base-Backbone interact. energy: 2.074
local terms energy: -158.626924
where:
bonds (distance) C4'-P energy: -33.222
bonds (distance) P-C4' energy: -33.575
flat angles C4'-P-C4' energy: -32.952
flat angles P-C4'-P energy: -17.011
tors. eta vs tors. theta energy: -41.867
Dist. restrs. and SS energy: 8.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 476
Temperature: 0.950000
Total energy: -522.283604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.283604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.323787 (E_RNA)
where:
Base-Base interactions energy: -370.462
where: short stacking energy: -149.713
Base-Backbone interact. energy: -0.447
local terms energy: -164.414880
where:
bonds (distance) C4'-P energy: -35.219
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -34.053
flat angles P-C4'-P energy: -19.898
tors. eta vs tors. theta energy: -43.929
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: 3, replica: 10
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -447.002068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.002068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.890718 (E_RNA)
where:
Base-Base interactions energy: -311.073
where: short stacking energy: -126.252
Base-Backbone interact. energy: 0.327
local terms energy: -158.145213
where:
bonds (distance) C4'-P energy: -30.316
bonds (distance) P-C4' energy: -34.370
flat angles C4'-P-C4' energy: -37.447
flat angles P-C4'-P energy: -25.161
tors. eta vs tors. theta energy: -30.851
Dist. restrs. and SS energy: 21.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -452.520071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.520071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.007450 (E_RNA)
where:
Base-Base interactions energy: -313.600
where: short stacking energy: -131.860
Base-Backbone interact. energy: -0.416
local terms energy: -149.360940
where:
bonds (distance) C4'-P energy: -28.496
bonds (distance) P-C4' energy: -32.059
flat angles C4'-P-C4' energy: -26.182
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -36.507
Dist. restrs. and SS energy: 10.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -427.161335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.161335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.554079 (E_RNA)
where:
Base-Base interactions energy: -295.260
where: short stacking energy: -116.756
Base-Backbone interact. energy: -0.613
local terms energy: -143.680370
where:
bonds (distance) C4'-P energy: -31.874
bonds (distance) P-C4' energy: -29.365
flat angles C4'-P-C4' energy: -30.416
flat angles P-C4'-P energy: -17.027
tors. eta vs tors. theta energy: -34.999
Dist. restrs. and SS energy: 12.393 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -417.234781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.234781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.059381 (E_RNA)
where:
Base-Base interactions energy: -291.021
where: short stacking energy: -117.603
Base-Backbone interact. energy: -0.581
local terms energy: -136.458150
where:
bonds (distance) C4'-P energy: -27.147
bonds (distance) P-C4' energy: -30.434
flat angles C4'-P-C4' energy: -29.367
flat angles P-C4'-P energy: -21.207
tors. eta vs tors. theta energy: -28.303
Dist. restrs. and SS energy: 10.825 (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: 5
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -279.728593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.728593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.278792 (E_RNA)
where:
Base-Base interactions energy: -179.296
where: short stacking energy: -72.701
Base-Backbone interact. energy: -0.415
local terms energy: -117.568074
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -27.301
flat angles C4'-P-C4' energy: -32.824
flat angles P-C4'-P energy: -14.619
tors. eta vs tors. theta energy: -11.939
Dist. restrs. and SS energy: 17.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -196.028537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.028537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.347014 (E_RNA)
where:
Base-Base interactions energy: -95.408
where: short stacking energy: -62.499
Base-Backbone interact. energy: -0.119
local terms energy: -112.820011
where:
bonds (distance) C4'-P energy: -25.330
bonds (distance) P-C4' energy: -32.453
flat angles C4'-P-C4' energy: -26.360
flat angles P-C4'-P energy: -23.199
tors. eta vs tors. theta energy: -5.478
Dist. restrs. and SS energy: 12.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 476
Temperature: 1.300000
Total energy: -148.574684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.574684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.849297 (E_RNA)
where:
Base-Base interactions energy: -63.855
where: short stacking energy: -44.091
Base-Backbone interact. energy: -0.802
local terms energy: -101.192130
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -34.368
flat angles C4'-P-C4' energy: -21.060
flat angles P-C4'-P energy: -15.958
tors. eta vs tors. theta energy: -3.756
Dist. restrs. and SS energy: 17.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 476
Temperature: 1.350000
Total energy: -149.742078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.742078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.074527 (E_RNA)
where:
Base-Base interactions energy: -70.765
where: short stacking energy: -39.550
Base-Backbone interact. energy: -1.483
local terms energy: -94.827047
where:
bonds (distance) C4'-P energy: -23.281
bonds (distance) P-C4' energy: -34.587
flat angles C4'-P-C4' energy: -15.639
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: 1.427
Dist. restrs. and SS energy: 17.332 (S_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: 477
Temperature: 0.900000
Total energy: -516.798347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.798347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.288370 (E_RNA)
where:
Base-Base interactions energy: -350.577
where: short stacking energy: -137.905
Base-Backbone interact. energy: -1.424
local terms energy: -172.286923
where:
bonds (distance) C4'-P energy: -32.212
bonds (distance) P-C4' energy: -35.239
flat angles C4'-P-C4' energy: -37.193
flat angles P-C4'-P energy: -23.903
tors. eta vs tors. theta energy: -43.740
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: 2, replica: 3
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -541.722686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.722686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.413765 (E_RNA)
where:
Base-Base interactions energy: -378.215
where: short stacking energy: -150.299
Base-Backbone interact. energy: 0.008
local terms energy: -176.207138
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -36.756
flat angles C4'-P-C4' energy: -36.901
flat angles P-C4'-P energy: -26.454
tors. eta vs tors. theta energy: -46.196
Dist. restrs. and SS energy: 12.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -448.214664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.214664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.737418 (E_RNA)
where:
Base-Base interactions energy: -311.204
where: short stacking energy: -124.704
Base-Backbone interact. energy: -0.344
local terms energy: -152.190328
where:
bonds (distance) C4'-P energy: -33.741
bonds (distance) P-C4' energy: -25.081
flat angles C4'-P-C4' energy: -34.112
flat angles P-C4'-P energy: -23.997
tors. eta vs tors. theta energy: -35.259
Dist. restrs. and SS energy: 15.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -456.520934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.520934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.448973 (E_RNA)
where:
Base-Base interactions energy: -297.000
where: short stacking energy: -143.071
Base-Backbone interact. energy: -0.333
local terms energy: -167.116386
where:
bonds (distance) C4'-P energy: -29.420
bonds (distance) P-C4' energy: -34.979
flat angles C4'-P-C4' energy: -37.891
flat angles P-C4'-P energy: -20.500
tors. eta vs tors. theta energy: -44.326
Dist. restrs. and SS energy: 7.928 (S_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: 477
Temperature: 1.100000
Total energy: -398.096652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.096652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.783680 (E_RNA)
where:
Base-Base interactions energy: -284.121
where: short stacking energy: -110.781
Base-Backbone interact. energy: -0.654
local terms energy: -133.008495
where:
bonds (distance) C4'-P energy: -30.313
bonds (distance) P-C4' energy: -22.369
flat angles C4'-P-C4' energy: -33.476
flat angles P-C4'-P energy: -17.156
tors. eta vs tors. theta energy: -29.693
Dist. restrs. and SS energy: 19.687 (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: 8
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -423.397697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.397697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.724193 (E_RNA)
where:
Base-Base interactions energy: -290.527
where: short stacking energy: -117.409
Base-Backbone interact. energy: 0.309
local terms energy: -141.506452
where:
bonds (distance) C4'-P energy: -31.237
bonds (distance) P-C4' energy: -32.510
flat angles C4'-P-C4' energy: -32.059
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -27.646
Dist. restrs. and SS energy: 8.326 (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: 5
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -368.858613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.858613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.390441 (E_RNA)
where:
Base-Base interactions energy: -253.410
where: short stacking energy: -108.898
Base-Backbone interact. energy: 6.151
local terms energy: -140.132090
where:
bonds (distance) C4'-P energy: -24.733
bonds (distance) P-C4' energy: -30.335
flat angles C4'-P-C4' energy: -32.462
flat angles P-C4'-P energy: -17.664
tors. eta vs tors. theta energy: -34.938
Dist. restrs. and SS energy: 18.532 (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: 6
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -181.636312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.636312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.242866 (E_RNA)
where:
Base-Base interactions energy: -83.361
where: short stacking energy: -58.453
Base-Backbone interact. energy: -0.651
local terms energy: -112.231001
where:
bonds (distance) C4'-P energy: -20.600
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -12.909
tors. eta vs tors. theta energy: -14.572
Dist. restrs. and SS energy: 14.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -176.038214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.038214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.172809 (E_RNA)
where:
Base-Base interactions energy: -102.316
where: short stacking energy: -57.214
Base-Backbone interact. energy: 1.950
local terms energy: -88.807224
where:
bonds (distance) C4'-P energy: -16.063
bonds (distance) P-C4' energy: -31.792
flat angles C4'-P-C4' energy: -26.366
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: 2.269
Dist. restrs. and SS energy: 13.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 477
Temperature: 1.350000
Total energy: -130.584159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.584159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.461917 (E_RNA)
where:
Base-Base interactions energy: -53.295
where: short stacking energy: -40.508
Base-Backbone interact. energy: -0.683
local terms energy: -90.483998
where:
bonds (distance) C4'-P energy: -28.167
bonds (distance) P-C4' energy: -30.687
flat angles C4'-P-C4' energy: -22.732
flat angles P-C4'-P energy: -12.081
tors. eta vs tors. theta energy: 3.183
Dist. restrs. and SS energy: 13.878 (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: 3
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -544.049229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.049229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.254402 (E_RNA)
where:
Base-Base interactions energy: -383.614
where: short stacking energy: -148.049
Base-Backbone interact. energy: -1.986
local terms energy: -169.654362
where:
bonds (distance) C4'-P energy: -36.384
bonds (distance) P-C4' energy: -34.577
flat angles C4'-P-C4' energy: -35.827
flat angles P-C4'-P energy: -16.282
tors. eta vs tors. theta energy: -46.585
Dist. restrs. and SS energy: 11.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -486.174898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.174898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.698645 (E_RNA)
where:
Base-Base interactions energy: -337.262
where: short stacking energy: -131.787
Base-Backbone interact. energy: -0.135
local terms energy: -159.301796
where:
bonds (distance) C4'-P energy: -34.427
bonds (distance) P-C4' energy: -32.622
flat angles C4'-P-C4' energy: -34.547
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: -39.905
Dist. restrs. and SS energy: 10.524 (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: 9
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -455.279416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.279416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.809583 (E_RNA)
where:
Base-Base interactions energy: -295.290
where: short stacking energy: -131.300
Base-Backbone interact. energy: -0.325
local terms energy: -168.194157
where:
bonds (distance) C4'-P energy: -29.801
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -26.771
tors. eta vs tors. theta energy: -40.111
Dist. restrs. and SS energy: 8.530 (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: 10
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -439.164317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.164317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.580026 (E_RNA)
where:
Base-Base interactions energy: -319.401
where: short stacking energy: -122.247
Base-Backbone interact. energy: -0.086
local terms energy: -134.092657
where:
bonds (distance) C4'-P energy: -33.102
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -25.163
flat angles P-C4'-P energy: -17.621
tors. eta vs tors. theta energy: -30.200
Dist. restrs. and SS energy: 14.416 (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: 478
Temperature: 1.100000
Total energy: -412.953441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.953441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.819846 (E_RNA)
where:
Base-Base interactions energy: -273.491
where: short stacking energy: -102.476
Base-Backbone interact. energy: -1.454
local terms energy: -146.874601
where:
bonds (distance) C4'-P energy: -37.617
bonds (distance) P-C4' energy: -27.504
flat angles C4'-P-C4' energy: -26.300
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -33.653
Dist. restrs. and SS energy: 8.866 (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: 2
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -386.230682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.230682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.235543 (E_RNA)
where:
Base-Base interactions energy: -271.088
where: short stacking energy: -100.243
Base-Backbone interact. energy: -1.759
local terms energy: -130.388564
where:
bonds (distance) C4'-P energy: -22.010
bonds (distance) P-C4' energy: -31.922
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -20.008
tors. eta vs tors. theta energy: -26.904
Dist. restrs. and SS energy: 17.005 (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: 5
=====================================
Write number: 478
Temperature: 1.200000
Total energy: -358.502105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.502105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.270812 (E_RNA)
where:
Base-Base interactions energy: -247.780
where: short stacking energy: -111.327
Base-Backbone interact. energy: 0.255
local terms energy: -126.745816
where:
bonds (distance) C4'-P energy: -30.683
bonds (distance) P-C4' energy: -23.662
flat angles C4'-P-C4' energy: -29.064
flat angles P-C4'-P energy: -14.576
tors. eta vs tors. theta energy: -28.761
Dist. restrs. and SS energy: 15.769 (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: 6
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -179.500401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.500401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.033942 (E_RNA)
where:
Base-Base interactions energy: -78.910
where: short stacking energy: -43.038
Base-Backbone interact. energy: 1.014
local terms energy: -116.137652
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -34.414
flat angles C4'-P-C4' energy: -22.684
flat angles P-C4'-P energy: -21.375
tors. eta vs tors. theta energy: -6.611
Dist. restrs. and SS energy: 14.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -135.059986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.059986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.612888 (E_RNA)
where:
Base-Base interactions energy: -48.865
where: short stacking energy: -26.367
Base-Backbone interact. energy: -1.548
local terms energy: -98.200097
where:
bonds (distance) C4'-P energy: -30.319
bonds (distance) P-C4' energy: -36.128
flat angles C4'-P-C4' energy: -17.840
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: 1.564
Dist. restrs. and SS energy: 13.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -163.918162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.918162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.584158 (E_RNA)
where:
Base-Base interactions energy: -69.959
where: short stacking energy: -39.274
Base-Backbone interact. energy: 0.162
local terms energy: -103.786541
where:
bonds (distance) C4'-P energy: -30.683
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -16.657
flat angles P-C4'-P energy: -18.418
tors. eta vs tors. theta energy: -11.030
Dist. restrs. and SS energy: 9.666 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -533.036873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.036873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.737582 (E_RNA)
where:
Base-Base interactions energy: -374.811
where: short stacking energy: -144.243
Base-Backbone interact. energy: -2.627
local terms energy: -168.299388
where:
bonds (distance) C4'-P energy: -34.718
bonds (distance) P-C4' energy: -35.469
flat angles C4'-P-C4' energy: -34.823
flat angles P-C4'-P energy: -20.238
tors. eta vs tors. theta energy: -43.052
Dist. restrs. and SS energy: 12.701 (S_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: 479
Temperature: 0.950000
Total energy: -485.254905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.254905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.522235 (E_RNA)
where:
Base-Base interactions energy: -323.417
where: short stacking energy: -139.607
Base-Backbone interact. energy: -1.368
local terms energy: -170.736779
where:
bonds (distance) C4'-P energy: -37.125
bonds (distance) P-C4' energy: -38.320
flat angles C4'-P-C4' energy: -35.024
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -39.805
Dist. restrs. and SS energy: 10.267 (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: 9
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -465.483239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.483239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.448637 (E_RNA)
where:
Base-Base interactions energy: -309.711
where: short stacking energy: -123.233
Base-Backbone interact. energy: -0.651
local terms energy: -161.085821
where:
bonds (distance) C4'-P energy: -30.881
bonds (distance) P-C4' energy: -34.418
flat angles C4'-P-C4' energy: -37.506
flat angles P-C4'-P energy: -13.814
tors. eta vs tors. theta energy: -44.466
Dist. restrs. and SS energy: 5.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -455.332986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.332986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.555556 (E_RNA)
where:
Base-Base interactions energy: -323.732
where: short stacking energy: -136.521
Base-Backbone interact. energy: -0.804
local terms energy: -145.019183
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -32.496
flat angles C4'-P-C4' energy: -26.674
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -36.633
Dist. restrs. and SS energy: 14.223 (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: 8
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -429.799920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.799920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.776769 (E_RNA)
where:
Base-Base interactions energy: -289.709
where: short stacking energy: -117.467
Base-Backbone interact. energy: -0.249
local terms energy: -147.819074
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -23.784
flat angles C4'-P-C4' energy: -36.968
flat angles P-C4'-P energy: -19.117
tors. eta vs tors. theta energy: -38.064
Dist. restrs. and SS energy: 7.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -388.556190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.556190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.603658 (E_RNA)
where:
Base-Base interactions energy: -260.190
where: short stacking energy: -112.176
Base-Backbone interact. energy: -1.034
local terms energy: -144.380220
where:
bonds (distance) C4'-P energy: -32.129
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -27.262
flat angles P-C4'-P energy: -22.390
tors. eta vs tors. theta energy: -29.943
Dist. restrs. and SS energy: 17.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -310.470348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.470348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.073737 (E_RNA)
where:
Base-Base interactions energy: -202.767
where: short stacking energy: -80.807
Base-Backbone interact. energy: -0.747
local terms energy: -124.559112
where:
bonds (distance) C4'-P energy: -20.930
bonds (distance) P-C4' energy: -34.191
flat angles C4'-P-C4' energy: -27.606
flat angles P-C4'-P energy: -20.417
tors. eta vs tors. theta energy: -21.415
Dist. restrs. and SS energy: 17.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -216.389931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.389931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.591660 (E_RNA)
where:
Base-Base interactions energy: -122.927
where: short stacking energy: -59.845
Base-Backbone interact. energy: 5.358
local terms energy: -116.023644
where:
bonds (distance) C4'-P energy: -30.091
bonds (distance) P-C4' energy: -32.201
flat angles C4'-P-C4' energy: -29.396
flat angles P-C4'-P energy: -13.107
tors. eta vs tors. theta energy: -11.228
Dist. restrs. and SS energy: 17.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 479
Temperature: 1.300000
Total energy: -170.578619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.578619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.977549 (E_RNA)
where:
Base-Base interactions energy: -86.654
where: short stacking energy: -42.356
Base-Backbone interact. energy: 0.733
local terms energy: -97.056886
where:
bonds (distance) C4'-P energy: -26.094
bonds (distance) P-C4' energy: -34.460
flat angles C4'-P-C4' energy: -25.984
flat angles P-C4'-P energy: -5.261
tors. eta vs tors. theta energy: -5.257
Dist. restrs. and SS energy: 12.399 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -166.206055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.206055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.414896 (E_RNA)
where:
Base-Base interactions energy: -77.283
where: short stacking energy: -47.281
Base-Backbone interact. energy: -2.292
local terms energy: -98.192131
where:
bonds (distance) C4'-P energy: -28.865
bonds (distance) P-C4' energy: -26.660
flat angles C4'-P-C4' energy: -26.031
flat angles P-C4'-P energy: -8.099
tors. eta vs tors. theta energy: -8.537
Dist. restrs. and SS energy: 11.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -541.504999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.504999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.873389 (E_RNA)
where:
Base-Base interactions energy: -378.357
where: short stacking energy: -151.115
Base-Backbone interact. energy: -2.168
local terms energy: -175.348448
where:
bonds (distance) C4'-P energy: -33.531
bonds (distance) P-C4' energy: -34.152
flat angles C4'-P-C4' energy: -36.972
flat angles P-C4'-P energy: -22.682
tors. eta vs tors. theta energy: -48.012
Dist. restrs. and SS energy: 14.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -490.524687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.524687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.613349 (E_RNA)
where:
Base-Base interactions energy: -331.674
where: short stacking energy: -141.821
Base-Backbone interact. energy: -0.280
local terms energy: -166.659141
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -30.565
flat angles C4'-P-C4' energy: -37.605
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -42.379
Dist. restrs. and SS energy: 8.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -467.674121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.674121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.103917 (E_RNA)
where:
Base-Base interactions energy: -310.560
where: short stacking energy: -132.081
Base-Backbone interact. energy: 0.006
local terms energy: -172.550352
where:
bonds (distance) C4'-P energy: -34.969
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -33.082
flat angles P-C4'-P energy: -25.637
tors. eta vs tors. theta energy: -44.338
Dist. restrs. and SS energy: 15.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -448.034807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.034807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.190601 (E_RNA)
where:
Base-Base interactions energy: -310.413
where: short stacking energy: -118.576
Base-Backbone interact. energy: 0.069
local terms energy: -154.846754
where:
bonds (distance) C4'-P energy: -26.462
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: -41.441
Dist. restrs. and SS energy: 17.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -421.502426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.502426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.604384 (E_RNA)
where:
Base-Base interactions energy: -268.699
where: short stacking energy: -112.561
Base-Backbone interact. energy: -1.428
local terms energy: -158.477517
where:
bonds (distance) C4'-P energy: -31.469
bonds (distance) P-C4' energy: -38.139
flat angles C4'-P-C4' energy: -31.945
flat angles P-C4'-P energy: -22.021
tors. eta vs tors. theta energy: -34.904
Dist. restrs. and SS energy: 7.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -409.343751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.343751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.207729 (E_RNA)
where:
Base-Base interactions energy: -283.545
where: short stacking energy: -117.640
Base-Backbone interact. energy: -0.554
local terms energy: -144.107872
where:
bonds (distance) C4'-P energy: -27.733
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -25.848
tors. eta vs tors. theta energy: -26.764
Dist. restrs. and SS energy: 18.864 (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: 5
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -293.111101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.111101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.347016 (E_RNA)
where:
Base-Base interactions energy: -188.232
where: short stacking energy: -82.446
Base-Backbone interact. energy: -0.973
local terms energy: -119.142543
where:
bonds (distance) C4'-P energy: -25.852
bonds (distance) P-C4' energy: -32.190
flat angles C4'-P-C4' energy: -28.485
flat angles P-C4'-P energy: -17.326
tors. eta vs tors. theta energy: -15.289
Dist. restrs. and SS energy: 15.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -206.036911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.036911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.101077 (E_RNA)
where:
Base-Base interactions energy: -114.517
where: short stacking energy: -55.093
Base-Backbone interact. energy: 2.360
local terms energy: -104.944161
where:
bonds (distance) C4'-P energy: -23.153
bonds (distance) P-C4' energy: -29.374
flat angles C4'-P-C4' energy: -27.846
flat angles P-C4'-P energy: -18.531
tors. eta vs tors. theta energy: -6.040
Dist. restrs. and SS energy: 11.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 480
Temperature: 1.300000
Total energy: -152.616437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.616437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.072011 (E_RNA)
where:
Base-Base interactions energy: -83.495
where: short stacking energy: -40.084
Base-Backbone interact. energy: 5.030
local terms energy: -84.607420
where:
bonds (distance) C4'-P energy: -23.991
bonds (distance) P-C4' energy: -24.676
flat angles C4'-P-C4' energy: -23.863
flat angles P-C4'-P energy: -13.169
tors. eta vs tors. theta energy: 1.091
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: 10, replica: 4
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -136.621893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.621893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.154356 (E_RNA)
where:
Base-Base interactions energy: -57.032
where: short stacking energy: -42.543
Base-Backbone interact. energy: 0.952
local terms energy: -96.074886
where:
bonds (distance) C4'-P energy: -32.243
bonds (distance) P-C4' energy: -27.454
flat angles C4'-P-C4' energy: -21.161
flat angles P-C4'-P energy: -20.097
tors. eta vs tors. theta energy: 4.880
Dist. restrs. and SS energy: 15.532 (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: 3
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -531.009992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.009992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.697620 (E_RNA)
where:
Base-Base interactions energy: -362.125
where: short stacking energy: -151.371
Base-Backbone interact. energy: -1.048
local terms energy: -180.524796
where:
bonds (distance) C4'-P energy: -34.698
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -39.892
flat angles P-C4'-P energy: -28.442
tors. eta vs tors. theta energy: -46.166
Dist. restrs. and SS energy: 12.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -478.090051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.090051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.110923 (E_RNA)
where:
Base-Base interactions energy: -321.660
where: short stacking energy: -149.879
Base-Backbone interact. energy: 0.246
local terms energy: -170.696766
where:
bonds (distance) C4'-P energy: -35.813
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -36.808
flat angles P-C4'-P energy: -24.344
tors. eta vs tors. theta energy: -42.553
Dist. restrs. and SS energy: 14.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -466.932134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.932134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.779575 (E_RNA)
where:
Base-Base interactions energy: -329.379
where: short stacking energy: -137.209
Base-Backbone interact. energy: -0.055
local terms energy: -148.345753
where:
bonds (distance) C4'-P energy: -29.396
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -42.913
Dist. restrs. and SS energy: 10.847 (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: 8
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -430.557347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.557347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.253500 (E_RNA)
where:
Base-Base interactions energy: -281.134
where: short stacking energy: -131.794
Base-Backbone interact. energy: -0.699
local terms energy: -156.420300
where:
bonds (distance) C4'-P energy: -34.312
bonds (distance) P-C4' energy: -33.527
flat angles C4'-P-C4' energy: -32.995
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -32.143
Dist. restrs. and SS energy: 7.696 (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: 10
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -400.580299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.580299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.478197 (E_RNA)
where:
Base-Base interactions energy: -277.200
where: short stacking energy: -108.081
Base-Backbone interact. energy: 0.474
local terms energy: -142.752821
where:
bonds (distance) C4'-P energy: -26.041
bonds (distance) P-C4' energy: -35.292
flat angles C4'-P-C4' energy: -30.448
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -29.879
Dist. restrs. and SS energy: 18.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -395.949398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.949398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.599285 (E_RNA)
where:
Base-Base interactions energy: -272.786
where: short stacking energy: -117.545
Base-Backbone interact. energy: -1.311
local terms energy: -138.502949
where:
bonds (distance) C4'-P energy: -22.754
bonds (distance) P-C4' energy: -29.915
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -31.001
Dist. restrs. and SS energy: 16.650 (S_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: 481
Temperature: 1.200000
Total energy: -284.376174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.376174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.529276 (E_RNA)
where:
Base-Base interactions energy: -179.459
where: short stacking energy: -85.618
Base-Backbone interact. energy: -0.609
local terms energy: -123.461668
where:
bonds (distance) C4'-P energy: -25.551
bonds (distance) P-C4' energy: -32.603
flat angles C4'-P-C4' energy: -36.102
flat angles P-C4'-P energy: -12.562
tors. eta vs tors. theta energy: -16.644
Dist. restrs. and SS energy: 19.153 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -187.777570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.777570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.860450 (E_RNA)
where:
Base-Base interactions energy: -107.853
where: short stacking energy: -47.341
Base-Backbone interact. energy: -0.729
local terms energy: -87.278063
where:
bonds (distance) C4'-P energy: -25.744
bonds (distance) P-C4' energy: -32.284
flat angles C4'-P-C4' energy: -20.992
flat angles P-C4'-P energy: -9.226
tors. eta vs tors. theta energy: 0.968
Dist. restrs. and SS energy: 8.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 481
Temperature: 1.300000
Total energy: -186.109268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.109268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.822892 (E_RNA)
where:
Base-Base interactions energy: -90.754
where: short stacking energy: -42.168
Base-Backbone interact. energy: -0.388
local terms energy: -104.680927
where:
bonds (distance) C4'-P energy: -31.930
bonds (distance) P-C4' energy: -29.212
flat angles C4'-P-C4' energy: -23.757
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: -4.133
Dist. restrs. and SS energy: 9.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 4
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -138.558276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.558276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.994740 (E_RNA)
where:
Base-Base interactions energy: -54.080
where: short stacking energy: -41.022
Base-Backbone interact. energy: -1.059
local terms energy: -97.855602
where:
bonds (distance) C4'-P energy: -22.013
bonds (distance) P-C4' energy: -35.607
flat angles C4'-P-C4' energy: -24.019
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -0.012
Dist. restrs. and SS energy: 14.436 (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: 9
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -475.491537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.491537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.285203 (E_RNA)
where:
Base-Base interactions energy: -310.390
where: short stacking energy: -140.753
Base-Backbone interact. energy: -0.161
local terms energy: -174.733731
where:
bonds (distance) C4'-P energy: -37.352
bonds (distance) P-C4' energy: -30.248
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -48.825
Dist. restrs. and SS energy: 9.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -516.188384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.188384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.794653 (E_RNA)
where:
Base-Base interactions energy: -366.162
where: short stacking energy: -141.031
Base-Backbone interact. energy: -0.522
local terms energy: -162.110831
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -31.278
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -27.157
tors. eta vs tors. theta energy: -44.453
Dist. restrs. and SS energy: 12.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -492.384880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.384880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.095480 (E_RNA)
where:
Base-Base interactions energy: -345.123
where: short stacking energy: -141.664
Base-Backbone interact. energy: -1.545
local terms energy: -154.426698
where:
bonds (distance) C4'-P energy: -31.854
bonds (distance) P-C4' energy: -35.745
flat angles C4'-P-C4' energy: -29.619
flat angles P-C4'-P energy: -15.193
tors. eta vs tors. theta energy: -42.016
Dist. restrs. and SS energy: 8.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -440.258681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.258681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.652714 (E_RNA)
where:
Base-Base interactions energy: -294.673
where: short stacking energy: -122.167
Base-Backbone interact. energy: -1.111
local terms energy: -152.869112
where:
bonds (distance) C4'-P energy: -35.862
bonds (distance) P-C4' energy: -29.320
flat angles C4'-P-C4' energy: -35.303
flat angles P-C4'-P energy: -21.763
tors. eta vs tors. theta energy: -30.620
Dist. restrs. and SS energy: 8.394 (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: 482
Temperature: 1.100000
Total energy: -427.895151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.895151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.062665 (E_RNA)
where:
Base-Base interactions energy: -305.568
where: short stacking energy: -119.609
Base-Backbone interact. energy: 2.355
local terms energy: -144.850451
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -30.414
flat angles C4'-P-C4' energy: -35.011
flat angles P-C4'-P energy: -23.401
tors. eta vs tors. theta energy: -29.391
Dist. restrs. and SS energy: 20.168 (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: 10
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -373.154323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.154323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.593129 (E_RNA)
where:
Base-Base interactions energy: -264.390
where: short stacking energy: -92.515
Base-Backbone interact. energy: -0.817
local terms energy: -131.386108
where:
bonds (distance) C4'-P energy: -29.535
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -28.957
flat angles P-C4'-P energy: -13.456
tors. eta vs tors. theta energy: -26.480
Dist. restrs. and SS energy: 23.439 (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: 5
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -302.785734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.785734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.723663 (E_RNA)
where:
Base-Base interactions energy: -219.853
where: short stacking energy: -93.384
Base-Backbone interact. energy: -0.167
local terms energy: -101.704133
where:
bonds (distance) C4'-P energy: -21.357
bonds (distance) P-C4' energy: -11.864
flat angles C4'-P-C4' energy: -31.378
flat angles P-C4'-P energy: -15.300
tors. eta vs tors. theta energy: -21.806
Dist. restrs. and SS energy: 18.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -169.033335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.033335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.620372 (E_RNA)
where:
Base-Base interactions energy: -89.227
where: short stacking energy: -52.357
Base-Backbone interact. energy: 1.718
local terms energy: -99.551232
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -34.286
flat angles C4'-P-C4' energy: -31.021
flat angles P-C4'-P energy: -16.855
tors. eta vs tors. theta energy: 6.716
Dist. restrs. and SS energy: 16.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.440 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -151.087352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.087352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.829337 (E_RNA)
where:
Base-Base interactions energy: -67.516
where: short stacking energy: -49.361
Base-Backbone interact. energy: -2.238
local terms energy: -92.075789
where:
bonds (distance) C4'-P energy: -31.614
bonds (distance) P-C4' energy: -22.734
flat angles C4'-P-C4' energy: -29.802
flat angles P-C4'-P energy: -14.117
tors. eta vs tors. theta energy: 6.192
Dist. restrs. and SS energy: 10.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -186.909509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.909509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.646227 (E_RNA)
where:
Base-Base interactions energy: -101.767
where: short stacking energy: -42.546
Base-Backbone interact. energy: -0.974
local terms energy: -97.905795
where:
bonds (distance) C4'-P energy: -24.253
bonds (distance) P-C4' energy: -28.704
flat angles C4'-P-C4' energy: -26.226
flat angles P-C4'-P energy: -15.024
tors. eta vs tors. theta energy: -3.699
Dist. restrs. and SS energy: 13.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
out arg RESULTS//1/VP23-b351b7a7_01
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 9
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -494.992978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.992978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.420713 (E_RNA)
where:
Base-Base interactions energy: -331.284
where: short stacking energy: -142.334
Base-Backbone interact. energy: -0.087
local terms energy: -176.183354
where:
bonds (distance) C4'-P energy: -35.859
bonds (distance) P-C4' energy: -35.686
flat angles C4'-P-C4' energy: -31.736
flat angles P-C4'-P energy: -25.574
tors. eta vs tors. theta energy: -47.329
Dist. restrs. and SS energy: 12.428 (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: 1
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -493.673831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.673831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.784844 (E_RNA)
where:
Base-Base interactions energy: -337.619
where: short stacking energy: -127.294
Base-Backbone interact. energy: 0.950
local terms energy: -167.115824
where:
bonds (distance) C4'-P energy: -35.137
bonds (distance) P-C4' energy: -34.245
flat angles C4'-P-C4' energy: -34.761
flat angles P-C4'-P energy: -23.795
tors. eta vs tors. theta energy: -39.177
Dist. restrs. and SS energy: 10.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -501.857309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.857309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.790447 (E_RNA)
where:
Base-Base interactions energy: -345.655
where: short stacking energy: -140.288
Base-Backbone interact. energy: -1.793
local terms energy: -164.342418
where:
bonds (distance) C4'-P energy: -30.489
bonds (distance) P-C4' energy: -31.575
flat angles C4'-P-C4' energy: -36.491
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -44.225
Dist. restrs. and SS energy: 9.933 (S_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: 483
Temperature: 1.050000
Total energy: -465.127673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.127673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.260361 (E_RNA)
where:
Base-Base interactions energy: -326.166
where: short stacking energy: -129.426
Base-Backbone interact. energy: -0.128
local terms energy: -149.965846
where:
bonds (distance) C4'-P energy: -30.088
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -30.390
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -35.631
Dist. restrs. and SS energy: 11.133 (S_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: 483
Temperature: 1.100000
Total energy: -385.559267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.559267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.646931 (E_RNA)
where:
Base-Base interactions energy: -267.011
where: short stacking energy: -105.472
Base-Backbone interact. energy: -1.062
local terms energy: -127.574134
where:
bonds (distance) C4'-P energy: -27.072
bonds (distance) P-C4' energy: -28.653
flat angles C4'-P-C4' energy: -30.646
flat angles P-C4'-P energy: -18.900
tors. eta vs tors. theta energy: -22.303
Dist. restrs. and SS energy: 10.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -415.287185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.287185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.633706 (E_RNA)
where:
Base-Base interactions energy: -289.363
where: short stacking energy: -112.009
Base-Backbone interact. energy: -0.667
local terms energy: -141.604460
where:
bonds (distance) C4'-P energy: -29.915
bonds (distance) P-C4' energy: -34.275
flat angles C4'-P-C4' energy: -29.222
flat angles P-C4'-P energy: -16.399
tors. eta vs tors. theta energy: -31.793
Dist. restrs. and SS energy: 16.347 (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: 5
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -263.614874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.614874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.029623 (E_RNA)
where:
Base-Base interactions energy: -161.932
where: short stacking energy: -68.720
Base-Backbone interact. energy: -0.541
local terms energy: -119.556831
where:
bonds (distance) C4'-P energy: -29.764
bonds (distance) P-C4' energy: -27.034
flat angles C4'-P-C4' energy: -29.393
flat angles P-C4'-P energy: -17.534
tors. eta vs tors. theta energy: -15.832
Dist. restrs. and SS energy: 18.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -172.563885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.563885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.114989 (E_RNA)
where:
Base-Base interactions energy: -91.363
where: short stacking energy: -53.296
Base-Backbone interact. energy: -0.916
local terms energy: -102.835326
where:
bonds (distance) C4'-P energy: -22.838
bonds (distance) P-C4' energy: -35.399
flat angles C4'-P-C4' energy: -21.158
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: -7.577
Dist. restrs. and SS energy: 22.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 483
Temperature: 1.300000
Total energy: -159.498426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.498426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.601777 (E_RNA)
where:
Base-Base interactions energy: -86.563
where: short stacking energy: -42.754
Base-Backbone interact. energy: -1.581
local terms energy: -90.457128
where:
bonds (distance) C4'-P energy: -26.487
bonds (distance) P-C4' energy: -29.028
flat angles C4'-P-C4' energy: -21.424
flat angles P-C4'-P energy: -19.661
tors. eta vs tors. theta energy: 6.144
Dist. restrs. and SS energy: 19.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 483
Temperature: 1.350000
Total energy: -155.714812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.714812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.114672 (E_RNA)
where:
Base-Base interactions energy: -86.037
where: short stacking energy: -49.078
Base-Backbone interact. energy: -0.526
local terms energy: -90.551889
where:
bonds (distance) C4'-P energy: -36.930
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -21.520
flat angles P-C4'-P energy: -13.782
tors. eta vs tors. theta energy: 8.403
Dist. restrs. and SS energy: 21.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
DONE
==================================
temp. level: 1, replica: 1
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -509.740318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.740318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.577340 (E_RNA)
where:
Base-Base interactions energy: -349.198
where: short stacking energy: -149.091
Base-Backbone interact. energy: -0.854
local terms energy: -172.525455
where:
bonds (distance) C4'-P energy: -31.044
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -27.911
tors. eta vs tors. theta energy: -46.996
Dist. restrs. and SS energy: 12.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -498.035255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.035255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.177971 (E_RNA)
where:
Base-Base interactions energy: -345.888
where: short stacking energy: -142.717
Base-Backbone interact. energy: -0.376
local terms energy: -164.913479
where:
bonds (distance) C4'-P energy: -36.795
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -34.675
flat angles P-C4'-P energy: -17.756
tors. eta vs tors. theta energy: -47.043
Dist. restrs. and SS energy: 13.143 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -521.156718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.156718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.505578 (E_RNA)
where:
Base-Base interactions energy: -351.547
where: short stacking energy: -156.130
Base-Backbone interact. energy: 1.112
local terms energy: -183.070304
where:
bonds (distance) C4'-P energy: -32.624
bonds (distance) P-C4' energy: -30.850
flat angles C4'-P-C4' energy: -39.368
flat angles P-C4'-P energy: -28.213
tors. eta vs tors. theta energy: -52.015
Dist. restrs. and SS energy: 12.349 (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: 8
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -458.285243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.285243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.603052 (E_RNA)
where:
Base-Base interactions energy: -314.413
where: short stacking energy: -121.802
Base-Backbone interact. energy: 0.729
local terms energy: -153.918946
where:
bonds (distance) C4'-P energy: -35.117
bonds (distance) P-C4' energy: -36.384
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -20.946
tors. eta vs tors. theta energy: -34.287
Dist. restrs. and SS energy: 9.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 484
Temperature: 1.100000
Total energy: -426.567925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.567925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.751013 (E_RNA)
where:
Base-Base interactions energy: -298.187
where: short stacking energy: -117.983
Base-Backbone interact. energy: -0.596
local terms energy: -146.967945
where:
bonds (distance) C4'-P energy: -34.149
bonds (distance) P-C4' energy: -31.947
flat angles C4'-P-C4' energy: -35.921
flat angles P-C4'-P energy: -13.834
tors. eta vs tors. theta energy: -31.118
Dist. restrs. and SS energy: 19.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -360.086332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.086332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.224726 (E_RNA)
where:
Base-Base interactions energy: -241.992
where: short stacking energy: -97.433
Base-Backbone interact. energy: -0.461
local terms energy: -134.771829
where:
bonds (distance) C4'-P energy: -29.579
bonds (distance) P-C4' energy: -37.550
flat angles C4'-P-C4' energy: -23.019
flat angles P-C4'-P energy: -21.059
tors. eta vs tors. theta energy: -23.565
Dist. restrs. and SS energy: 17.138 (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: 5
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -269.305386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.305386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.360980 (E_RNA)
where:
Base-Base interactions energy: -169.456
where: short stacking energy: -70.908
Base-Backbone interact. energy: 1.453
local terms energy: -120.357911
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -29.436
flat angles C4'-P-C4' energy: -35.033
flat angles P-C4'-P energy: -13.002
tors. eta vs tors. theta energy: -15.039
Dist. restrs. and SS energy: 19.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -225.689362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.689362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.864728 (E_RNA)
where:
Base-Base interactions energy: -127.640
where: short stacking energy: -57.539
Base-Backbone interact. energy: -0.461
local terms energy: -107.763388
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -26.627
flat angles C4'-P-C4' energy: -26.288
flat angles P-C4'-P energy: -14.863
tors. eta vs tors. theta energy: -12.247
Dist. restrs. and SS energy: 10.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 4
=====================================
Write number: 484
Temperature: 1.300000
Total energy: -176.100189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.100189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.655446 (E_RNA)
where:
Base-Base interactions energy: -100.311
where: short stacking energy: -47.087
Base-Backbone interact. energy: -0.875
local terms energy: -87.470205
where:
bonds (distance) C4'-P energy: -21.981
bonds (distance) P-C4' energy: -30.491
flat angles C4'-P-C4' energy: -28.095
flat angles P-C4'-P energy: -7.388
tors. eta vs tors. theta energy: 0.484
Dist. restrs. and SS energy: 12.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 484
Temperature: 1.350000
Total energy: -127.422886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.422886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.990031 (E_RNA)
where:
Base-Base interactions energy: -57.168
where: short stacking energy: -38.693
Base-Backbone interact. energy: 0.982
local terms energy: -86.803815
where:
bonds (distance) C4'-P energy: -31.436
bonds (distance) P-C4' energy: -27.227
flat angles C4'-P-C4' energy: -19.419
flat angles P-C4'-P energy: -11.292
tors. eta vs tors. theta energy: 2.570
Dist. restrs. and SS energy: 15.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)