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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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/VP23-8290ad72/inputs/seq.fa first_line: R R
number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/VP23-8290ad72/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: 9
=====================================
Write number: 3
Temperature: 1.250000
Total energy: -235.526811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.526811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.275684 (E_RNA)
where:
Base-Base interactions energy: -130.505
where: short stacking energy: -62.896
Base-Backbone interact. energy: 0.601
local terms energy: -113.371486
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -36.149
flat angles C4'-P-C4' energy: -26.156
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -7.585
Dist. restrs. and SS energy: 7.749 (S_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: 3
Temperature: 1.300000
Total energy: -158.437620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.437620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.800309 (E_RNA)
where:
Base-Base interactions energy: -83.438
where: short stacking energy: -38.678
Base-Backbone interact. energy: -0.623
local terms energy: -83.739186
where:
bonds (distance) C4'-P energy: -21.733
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -20.824
flat angles P-C4'-P energy: -18.029
tors. eta vs tors. theta energy: 5.590
Dist. restrs. and SS energy: 9.363 (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: 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: 9
=====================================
Write number: 4
Temperature: 1.200000
Total energy: -289.099524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.099524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.901765 (E_RNA)
where:
Base-Base interactions energy: -183.078
where: short stacking energy: -91.512
Base-Backbone interact. energy: -1.263
local terms energy: -114.561013
where:
bonds (distance) C4'-P energy: -22.498
bonds (distance) P-C4' energy: -22.220
flat angles C4'-P-C4' energy: -27.237
flat angles P-C4'-P energy: -18.722
tors. eta vs tors. theta energy: -23.885
Dist. restrs. and SS energy: 9.802 (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: 6
=====================================
Write number: 4
Temperature: 1.250000
Total energy: -191.677388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.677388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.693557 (E_RNA)
where:
Base-Base interactions energy: -104.954
where: short stacking energy: -62.444
Base-Backbone interact. energy: 5.610
local terms energy: -103.349617
where:
bonds (distance) C4'-P energy: -24.128
bonds (distance) P-C4' energy: -35.034
flat angles C4'-P-C4' energy: -22.092
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -9.151
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: 9, replica: 8
=====================================
Write number: 4
Temperature: 1.300000
Total energy: -189.200270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.200270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.306323 (E_RNA)
where:
Base-Base interactions energy: -99.653
where: short stacking energy: -69.034
Base-Backbone interact. energy: -0.224
local terms energy: -106.429217
where:
bonds (distance) C4'-P energy: -28.107
bonds (distance) P-C4' energy: -29.187
flat angles C4'-P-C4' energy: -21.234
flat angles P-C4'-P energy: -20.517
tors. eta vs tors. theta energy: -7.385
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: 10, replica: 10
=====================================
Write number: 4
Temperature: 1.350000
Total energy: -143.080204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.080204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.174840 (E_RNA)
where:
Base-Base interactions energy: -69.926
where: short stacking energy: -22.314
Base-Backbone interact. energy: -0.445
local terms energy: -85.803930
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -32.837
flat angles C4'-P-C4' energy: -21.993
flat angles P-C4'-P energy: -15.448
tors. eta vs tors. theta energy: 9.502
Dist. restrs. and SS energy: 13.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 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: 3
=====================================
Write number: 5
Temperature: 0.950000
Total energy: -348.805945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.805945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.270614 (E_RNA)
where:
Base-Base interactions energy: -208.028
where: short stacking energy: -95.718
Base-Backbone interact. energy: -0.372
local terms energy: -152.871046
where:
bonds (distance) C4'-P energy: -33.764
bonds (distance) P-C4' energy: -36.369
flat angles C4'-P-C4' energy: -34.172
flat angles P-C4'-P energy: -22.376
tors. eta vs tors. theta energy: -26.190
Dist. restrs. and SS energy: 12.465 (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: 5
Temperature: 1.000000
Total energy: -336.581707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.581707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.324072 (E_RNA)
where:
Base-Base interactions energy: -212.067
where: short stacking energy: -99.033
Base-Backbone interact. energy: -0.045
local terms energy: -135.212318
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -35.646
flat angles C4'-P-C4' energy: -29.371
flat angles P-C4'-P energy: -20.267
tors. eta vs tors. theta energy: -22.189
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: 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: 9
=====================================
Write number: 5
Temperature: 1.150000
Total energy: -311.062698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.062698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.959537 (E_RNA)
where:
Base-Base interactions energy: -187.152
where: short stacking energy: -93.885
Base-Backbone interact. energy: -0.855
local terms energy: -130.952077
where:
bonds (distance) C4'-P energy: -30.893
bonds (distance) P-C4' energy: -33.234
flat angles C4'-P-C4' energy: -27.447
flat angles P-C4'-P energy: -21.193
tors. eta vs tors. theta energy: -18.185
Dist. restrs. and SS energy: 7.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 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: -188.952270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.952270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.645775 (E_RNA)
where:
Base-Base interactions energy: -102.998
where: short stacking energy: -36.929
Base-Backbone interact. energy: -0.631
local terms energy: -100.016606
where:
bonds (distance) C4'-P energy: -29.122
bonds (distance) P-C4' energy: -28.487
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -10.204
tors. eta vs tors. theta energy: -1.456
Dist. restrs. and SS energy: 14.694 (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: 5
Temperature: 1.300000
Total energy: -153.400829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.400829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.534361 (E_RNA)
where:
Base-Base interactions energy: -78.673
where: short stacking energy: -59.254
Base-Backbone interact. energy: -0.680
local terms energy: -88.180725
where:
bonds (distance) C4'-P energy: -23.104
bonds (distance) P-C4' energy: -26.297
flat angles C4'-P-C4' energy: -23.466
flat angles P-C4'-P energy: -12.150
tors. eta vs tors. theta energy: -3.164
Dist. restrs. and SS energy: 14.134 (S_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: 5
Temperature: 1.350000
Total energy: -144.217531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.217531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.229316 (E_RNA)
where:
Base-Base interactions energy: -60.633
where: short stacking energy: -46.514
Base-Backbone interact. energy: -0.590
local terms energy: -99.006962
where:
bonds (distance) C4'-P energy: -27.380
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -19.166
flat angles P-C4'-P energy: -8.717
tors. eta vs tors. theta energy: -6.383
Dist. restrs. and SS energy: 16.012 (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: 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: 3
=====================================
Write number: 6
Temperature: 0.950000
Total energy: -346.449020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.449020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.938810 (E_RNA)
where:
Base-Base interactions energy: -214.202
where: short stacking energy: -106.790
Base-Backbone interact. energy: -0.901
local terms energy: -142.836523
where:
bonds (distance) C4'-P energy: -28.309
bonds (distance) P-C4' energy: -34.090
flat angles C4'-P-C4' energy: -31.041
flat angles P-C4'-P energy: -17.821
tors. eta vs tors. theta energy: -31.576
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: 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: 1
=====================================
Write number: 6
Temperature: 1.050000
Total energy: -322.999600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.999600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.735568 (E_RNA)
where:
Base-Base interactions energy: -188.699
where: short stacking energy: -92.987
Base-Backbone interact. energy: -1.974
local terms energy: -140.062734
where:
bonds (distance) C4'-P energy: -35.158
bonds (distance) P-C4' energy: -29.778
flat angles C4'-P-C4' energy: -34.242
flat angles P-C4'-P energy: -20.018
tors. eta vs tors. theta energy: -20.867
Dist. restrs. and SS energy: 7.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 6
Temperature: 1.100000
Total energy: -361.309066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.309066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.022812 (E_RNA)
where:
Base-Base interactions energy: -238.243
where: short stacking energy: -114.503
Base-Backbone interact. energy: 0.569
local terms energy: -133.348435
where:
bonds (distance) C4'-P energy: -26.222
bonds (distance) P-C4' energy: -25.734
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -22.053
tors. eta vs tors. theta energy: -33.778
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: 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: -179.326470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.326470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.025212 (E_RNA)
where:
Base-Base interactions energy: -80.483
where: short stacking energy: -56.449
Base-Backbone interact. energy: 0.936
local terms energy: -107.478734
where:
bonds (distance) C4'-P energy: -24.925
bonds (distance) P-C4' energy: -36.066
flat angles C4'-P-C4' energy: -26.242
flat angles P-C4'-P energy: -17.540
tors. eta vs tors. theta energy: -2.707
Dist. restrs. and SS energy: 7.699 (S_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: 6
Temperature: 1.300000
Total energy: -147.823428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.823428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.556635 (E_RNA)
where:
Base-Base interactions energy: -78.283
where: short stacking energy: -34.519
Base-Backbone interact. energy: -1.602
local terms energy: -88.671864
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -27.353
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -7.658
tors. eta vs tors. theta energy: 3.757
Dist. restrs. and SS energy: 20.733 (S_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: -131.902651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.902651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.406098 (E_RNA)
where:
Base-Base interactions energy: -68.588
where: short stacking energy: -43.913
Base-Backbone interact. energy: -0.774
local terms energy: -83.503364
where:
bonds (distance) C4'-P energy: -21.122
bonds (distance) P-C4' energy: -32.733
flat angles C4'-P-C4' energy: -22.081
flat angles P-C4'-P energy: -8.076
tors. eta vs tors. theta energy: 0.509
Dist. restrs. and SS energy: 20.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.459 (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: 3
=====================================
Write number: 7
Temperature: 1.000000
Total energy: -345.904002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.904002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.794490 (E_RNA)
where:
Base-Base interactions energy: -224.873
where: short stacking energy: -100.745
Base-Backbone interact. energy: -0.635
local terms energy: -130.286807
where:
bonds (distance) C4'-P energy: -21.673
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -16.977
tors. eta vs tors. theta energy: -26.316
Dist. restrs. and SS energy: 9.890 (S_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: 7
Temperature: 1.050000
Total energy: -361.862957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.862957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.351054 (E_RNA)
where:
Base-Base interactions energy: -222.986
where: short stacking energy: -95.121
Base-Backbone interact. energy: -0.791
local terms energy: -144.574336
where:
bonds (distance) C4'-P energy: -31.592
bonds (distance) P-C4' energy: -38.188
flat angles C4'-P-C4' energy: -37.952
flat angles P-C4'-P energy: -12.657
tors. eta vs tors. theta energy: -24.185
Dist. restrs. and SS energy: 6.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 7
Temperature: 1.100000
Total energy: -319.296109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.296109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.274027 (E_RNA)
where:
Base-Base interactions energy: -199.713
where: short stacking energy: -93.916
Base-Backbone interact. energy: -0.812
local terms energy: -131.748649
where:
bonds (distance) C4'-P energy: -29.003
bonds (distance) P-C4' energy: -36.224
flat angles C4'-P-C4' energy: -29.468
flat angles P-C4'-P energy: -10.001
tors. eta vs tors. theta energy: -27.052
Dist. restrs. and SS energy: 12.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 7
Temperature: 1.150000
Total energy: -255.464534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.464534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.393349 (E_RNA)
where:
Base-Base interactions energy: -153.622
where: short stacking energy: -80.110
Base-Backbone interact. energy: 2.233
local terms energy: -119.004206
where:
bonds (distance) C4'-P energy: -33.086
bonds (distance) P-C4' energy: -25.967
flat angles C4'-P-C4' energy: -24.184
flat angles P-C4'-P energy: -27.079
tors. eta vs tors. theta energy: -8.689
Dist. restrs. and SS energy: 14.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 7
Temperature: 1.200000
Total energy: -240.800808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.800808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.934059 (E_RNA)
where:
Base-Base interactions energy: -154.967
where: short stacking energy: -68.598
Base-Backbone interact. energy: -0.901
local terms energy: -100.066046
where:
bonds (distance) C4'-P energy: -18.391
bonds (distance) P-C4' energy: -36.851
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -7.474
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: 6
=====================================
Write number: 7
Temperature: 1.250000
Total energy: -174.235024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.235024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.888893 (E_RNA)
where:
Base-Base interactions energy: -79.909
where: short stacking energy: -52.711
Base-Backbone interact. energy: -1.234
local terms energy: -104.745983
where:
bonds (distance) C4'-P energy: -29.225
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -8.750
tors. eta vs tors. theta energy: -5.467
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: 8
=====================================
Write number: 7
Temperature: 1.300000
Total energy: -185.550241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.550241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.503576 (E_RNA)
where:
Base-Base interactions energy: -96.093
where: short stacking energy: -56.766
Base-Backbone interact. energy: 0.472
local terms energy: -99.882636
where:
bonds (distance) C4'-P energy: -19.112
bonds (distance) P-C4' energy: -27.063
flat angles C4'-P-C4' energy: -30.458
flat angles P-C4'-P energy: -15.758
tors. eta vs tors. theta energy: -7.492
Dist. restrs. and SS energy: 9.953 (S_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: -141.853231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.853231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.201200 (E_RNA)
where:
Base-Base interactions energy: -56.566
where: short stacking energy: -36.226
Base-Backbone interact. energy: -1.039
local terms energy: -94.595691
where:
bonds (distance) C4'-P energy: -20.001
bonds (distance) P-C4' energy: -29.207
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -18.093
tors. eta vs tors. theta energy: -0.599
Dist. restrs. and SS energy: 10.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 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: 9
=====================================
Write number: 8
Temperature: 1.000000
Total energy: -402.430159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.430159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.092574 (E_RNA)
where:
Base-Base interactions energy: -256.941
where: short stacking energy: -119.986
Base-Backbone interact. energy: -0.097
local terms energy: -153.054984
where:
bonds (distance) C4'-P energy: -29.150
bonds (distance) P-C4' energy: -34.913
flat angles C4'-P-C4' energy: -34.994
flat angles P-C4'-P energy: -21.918
tors. eta vs tors. theta energy: -32.080
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: 4, replica: 3
=====================================
Write number: 8
Temperature: 1.050000
Total energy: -370.501050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.501050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.023193 (E_RNA)
where:
Base-Base interactions energy: -246.935
where: short stacking energy: -109.613
Base-Backbone interact. energy: -0.594
local terms energy: -138.494320
where:
bonds (distance) C4'-P energy: -34.174
bonds (distance) P-C4' energy: -28.899
flat angles C4'-P-C4' energy: -31.039
flat angles P-C4'-P energy: -18.764
tors. eta vs tors. theta energy: -25.617
Dist. restrs. and SS energy: 15.522 (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: 1
=====================================
Write number: 8
Temperature: 1.100000
Total energy: -309.766804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.766804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.199167 (E_RNA)
where:
Base-Base interactions energy: -179.613
where: short stacking energy: -96.102
Base-Backbone interact. energy: -0.988
local terms energy: -143.598278
where:
bonds (distance) C4'-P energy: -31.749
bonds (distance) P-C4' energy: -37.590
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -19.385
tors. eta vs tors. theta energy: -24.388
Dist. restrs. and SS energy: 14.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 8
Temperature: 1.150000
Total energy: -254.546400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.546400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.912918 (E_RNA)
where:
Base-Base interactions energy: -147.565
where: short stacking energy: -62.476
Base-Backbone interact. energy: -1.174
local terms energy: -115.174577
where:
bonds (distance) C4'-P energy: -27.992
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -27.481
flat angles P-C4'-P energy: -20.355
tors. eta vs tors. theta energy: -8.429
Dist. restrs. and SS energy: 9.367 (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: 5
=====================================
Write number: 8
Temperature: 1.200000
Total energy: -298.612144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.612144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.512721 (E_RNA)
where:
Base-Base interactions energy: -197.257
where: short stacking energy: -83.038
Base-Backbone interact. energy: 0.667
local terms energy: -111.923193
where:
bonds (distance) C4'-P energy: -24.757
bonds (distance) P-C4' energy: -23.113
flat angles C4'-P-C4' energy: -33.251
flat angles P-C4'-P energy: -15.787
tors. eta vs tors. theta energy: -15.015
Dist. restrs. and SS energy: 9.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 8
Temperature: 1.250000
Total energy: -196.388445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.388445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.906672 (E_RNA)
where:
Base-Base interactions energy: -108.086
where: short stacking energy: -47.329
Base-Backbone interact. energy: 4.333
local terms energy: -104.153974
where:
bonds (distance) C4'-P energy: -30.648
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -17.708
tors. eta vs tors. theta energy: 3.011
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: 9, replica: 10
=====================================
Write number: 8
Temperature: 1.300000
Total energy: -179.420905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.420905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.302720 (E_RNA)
where:
Base-Base interactions energy: -85.540
where: short stacking energy: -41.946
Base-Backbone interact. energy: -2.035
local terms energy: -106.727743
where:
bonds (distance) C4'-P energy: -24.554
bonds (distance) P-C4' energy: -40.456
flat angles C4'-P-C4' energy: -27.361
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: 2.340
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: 10, replica: 8
=====================================
Write number: 8
Temperature: 1.350000
Total energy: -149.836774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.836774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.649100 (E_RNA)
where:
Base-Base interactions energy: -79.294
where: short stacking energy: -46.585
Base-Backbone interact. energy: -0.492
local terms energy: -84.863092
where:
bonds (distance) C4'-P energy: -28.828
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -2.710
flat angles P-C4'-P energy: -18.922
tors. eta vs tors. theta energy: -1.462
Dist. restrs. and SS energy: 14.812 (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: 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: 9
=====================================
Write number: 9
Temperature: 1.000000
Total energy: -405.241618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.241618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.373763 (E_RNA)
where:
Base-Base interactions energy: -252.314
where: short stacking energy: -115.097
Base-Backbone interact. energy: -1.828
local terms energy: -158.232409
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -37.681
flat angles P-C4'-P energy: -20.076
tors. eta vs tors. theta energy: -40.301
Dist. restrs. and SS energy: 7.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 9
Temperature: 1.050000
Total energy: -421.965147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.965147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.941885 (E_RNA)
where:
Base-Base interactions energy: -281.572
where: short stacking energy: -121.334
Base-Backbone interact. energy: -1.739
local terms energy: -149.630949
where:
bonds (distance) C4'-P energy: -31.341
bonds (distance) P-C4' energy: -32.160
flat angles C4'-P-C4' energy: -28.467
flat angles P-C4'-P energy: -19.716
tors. eta vs tors. theta energy: -37.947
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: 5, replica: 1
=====================================
Write number: 9
Temperature: 1.100000
Total energy: -324.766681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.766681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.778257 (E_RNA)
where:
Base-Base interactions energy: -211.747
where: short stacking energy: -104.422
Base-Backbone interact. energy: -1.256
local terms energy: -121.775126
where:
bonds (distance) C4'-P energy: -25.143
bonds (distance) P-C4' energy: -35.528
flat angles C4'-P-C4' energy: -29.404
flat angles P-C4'-P energy: -7.868
tors. eta vs tors. theta energy: -23.833
Dist. restrs. and SS energy: 10.012 (S_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: -296.170635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.170635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.048045 (E_RNA)
where:
Base-Base interactions energy: -185.312
where: short stacking energy: -90.003
Base-Backbone interact. energy: -0.845
local terms energy: -118.891081
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -22.405
flat angles P-C4'-P energy: -12.921
tors. eta vs tors. theta energy: -23.028
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: 7, replica: 4
=====================================
Write number: 9
Temperature: 1.200000
Total energy: -249.195368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.195368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.059168 (E_RNA)
where:
Base-Base interactions energy: -138.637
where: short stacking energy: -71.419
Base-Backbone interact. energy: -0.928
local terms energy: -124.493273
where:
bonds (distance) C4'-P energy: -37.610
bonds (distance) P-C4' energy: -30.080
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -20.488
tors. eta vs tors. theta energy: -12.314
Dist. restrs. and SS energy: 14.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 9
Temperature: 1.250000
Total energy: -154.252642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.252642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.387857 (E_RNA)
where:
Base-Base interactions energy: -74.292
where: short stacking energy: -49.414
Base-Backbone interact. energy: 2.502
local terms energy: -102.597483
where:
bonds (distance) C4'-P energy: -25.613
bonds (distance) P-C4' energy: -29.820
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -16.031
tors. eta vs tors. theta energy: -3.335
Dist. restrs. and SS energy: 20.135 (S_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: 9
Temperature: 1.300000
Total energy: -206.577252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.577252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.024615 (E_RNA)
where:
Base-Base interactions energy: -134.492
where: short stacking energy: -67.013
Base-Backbone interact. energy: -0.047
local terms energy: -86.484830
where:
bonds (distance) C4'-P energy: -14.796
bonds (distance) P-C4' energy: -27.270
flat angles C4'-P-C4' energy: -22.751
flat angles P-C4'-P energy: -16.478
tors. eta vs tors. theta energy: -5.189
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: 10, replica: 8
=====================================
Write number: 9
Temperature: 1.350000
Total energy: -142.730968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.730968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.946044 (E_RNA)
where:
Base-Base interactions energy: -77.674
where: short stacking energy: -31.755
Base-Backbone interact. energy: -0.022
local terms energy: -75.250239
where:
bonds (distance) C4'-P energy: -17.252
bonds (distance) P-C4' energy: -22.390
flat angles C4'-P-C4' energy: -23.669
flat angles P-C4'-P energy: -22.585
tors. eta vs tors. theta energy: 10.646
Dist. restrs. and SS energy: 10.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 10
Temperature: 0.900000
Total energy: -436.094474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.094474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.622121 (E_RNA)
where:
Base-Base interactions energy: -282.413
where: short stacking energy: -132.629
Base-Backbone interact. energy: -1.024
local terms energy: -165.185408
where:
bonds (distance) C4'-P energy: -32.993
bonds (distance) P-C4' energy: -39.056
flat angles C4'-P-C4' energy: -29.666
flat angles P-C4'-P energy: -25.849
tors. eta vs tors. theta energy: -37.622
Dist. restrs. and SS energy: 12.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 10
Temperature: 0.950000
Total energy: -433.315994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.315994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.134273 (E_RNA)
where:
Base-Base interactions energy: -300.214
where: short stacking energy: -123.094
Base-Backbone interact. energy: -2.109
local terms energy: -147.810615
where:
bonds (distance) C4'-P energy: -31.927
bonds (distance) P-C4' energy: -31.188
flat angles C4'-P-C4' energy: -36.146
flat angles P-C4'-P energy: -18.511
tors. eta vs tors. theta energy: -30.039
Dist. restrs. and SS energy: 16.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 10
Temperature: 1.000000
Total energy: -402.518420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.518420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.490718 (E_RNA)
where:
Base-Base interactions energy: -269.041
where: short stacking energy: -120.052
Base-Backbone interact. energy: -0.380
local terms energy: -145.069929
where:
bonds (distance) C4'-P energy: -34.146
bonds (distance) P-C4' energy: -31.351
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -23.408
tors. eta vs tors. theta energy: -28.624
Dist. restrs. and SS energy: 11.972 (S_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: 10
Temperature: 1.050000
Total energy: -398.736573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.736573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.085427 (E_RNA)
where:
Base-Base interactions energy: -269.922
where: short stacking energy: -118.151
Base-Backbone interact. energy: -1.109
local terms energy: -141.420115
where:
bonds (distance) C4'-P energy: -27.790
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -33.401
flat angles P-C4'-P energy: -17.399
tors. eta vs tors. theta energy: -35.943
Dist. restrs. and SS energy: 11.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.366 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 10
Temperature: 1.100000
Total energy: -332.026960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.026960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.919636 (E_RNA)
where:
Base-Base interactions energy: -211.718
where: short stacking energy: -101.075
Base-Backbone interact. energy: -1.918
local terms energy: -131.283534
where:
bonds (distance) C4'-P energy: -26.032
bonds (distance) P-C4' energy: -37.200
flat angles C4'-P-C4' energy: -28.422
flat angles P-C4'-P energy: -10.236
tors. eta vs tors. theta energy: -29.394
Dist. restrs. and SS energy: 12.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 10
Temperature: 1.150000
Total energy: -350.873446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.873446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.237957 (E_RNA)
where:
Base-Base interactions energy: -222.877
where: short stacking energy: -88.813
Base-Backbone interact. energy: -1.197
local terms energy: -137.164672
where:
bonds (distance) C4'-P energy: -29.507
bonds (distance) P-C4' energy: -26.403
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -26.867
tors. eta vs tors. theta energy: -21.828
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: 7, replica: 4
=====================================
Write number: 10
Temperature: 1.200000
Total energy: -257.763329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.763329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.745677 (E_RNA)
where:
Base-Base interactions energy: -145.424
where: short stacking energy: -72.473
Base-Backbone interact. energy: 0.021
local terms energy: -127.188326
where:
bonds (distance) C4'-P energy: -24.436
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -30.509
flat angles P-C4'-P energy: -16.739
tors. eta vs tors. theta energy: -24.480
Dist. restrs. and SS energy: 12.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 10
Temperature: 1.250000
Total energy: -191.979770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.979770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.434406 (E_RNA)
where:
Base-Base interactions energy: -95.544
where: short stacking energy: -61.342
Base-Backbone interact. energy: 2.160
local terms energy: -111.050421
where:
bonds (distance) C4'-P energy: -24.836
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -25.861
flat angles P-C4'-P energy: -16.318
tors. eta vs tors. theta energy: -12.714
Dist. restrs. and SS energy: 12.455 (S_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: 10
Temperature: 1.300000
Total energy: -193.549420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.549420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.361928 (E_RNA)
where:
Base-Base interactions energy: -103.185
where: short stacking energy: -60.111
Base-Backbone interact. energy: 7.042
local terms energy: -108.218698
where:
bonds (distance) C4'-P energy: -31.789
bonds (distance) P-C4' energy: -23.605
flat angles C4'-P-C4' energy: -27.329
flat angles P-C4'-P energy: -15.129
tors. eta vs tors. theta energy: -10.367
Dist. restrs. and SS energy: 10.813 (S_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: 10
Temperature: 1.350000
Total energy: -151.127615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.127615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.472926 (E_RNA)
where:
Base-Base interactions energy: -83.434
where: short stacking energy: -41.291
Base-Backbone interact. energy: -1.286
local terms energy: -84.753702
where:
bonds (distance) C4'-P energy: -25.008
bonds (distance) P-C4' energy: -27.557
flat angles C4'-P-C4' energy: -23.515
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: 5.524
Dist. restrs. and SS energy: 18.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 7
=====================================
Write number: 11
Temperature: 0.900000
Total energy: -435.825661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.825661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.979286 (E_RNA)
where:
Base-Base interactions energy: -284.766
where: short stacking energy: -138.321
Base-Backbone interact. energy: -0.356
local terms energy: -159.857691
where:
bonds (distance) C4'-P energy: -28.943
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -35.906
flat angles P-C4'-P energy: -22.630
tors. eta vs tors. theta energy: -42.370
Dist. restrs. and SS energy: 9.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 11
Temperature: 0.950000
Total energy: -429.975600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.975600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.471135 (E_RNA)
where:
Base-Base interactions energy: -299.272
where: short stacking energy: -119.683
Base-Backbone interact. energy: -0.967
local terms energy: -147.232303
where:
bonds (distance) C4'-P energy: -28.203
bonds (distance) P-C4' energy: -35.838
flat angles C4'-P-C4' energy: -35.744
flat angles P-C4'-P energy: -21.064
tors. eta vs tors. theta energy: -26.382
Dist. restrs. and SS energy: 17.496 (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: 3
=====================================
Write number: 11
Temperature: 1.000000
Total energy: -429.844325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.844325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.065365 (E_RNA)
where:
Base-Base interactions energy: -300.059
where: short stacking energy: -114.172
Base-Backbone interact. energy: -0.385
local terms energy: -138.621407
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -38.375
flat angles C4'-P-C4' energy: -20.068
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -31.742
Dist. restrs. and SS energy: 9.221 (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: 9
=====================================
Write number: 11
Temperature: 1.050000
Total energy: -424.115424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.115424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.548132 (E_RNA)
where:
Base-Base interactions energy: -284.263
where: short stacking energy: -125.823
Base-Backbone interact. energy: -0.622
local terms energy: -149.663184
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -32.602
flat angles C4'-P-C4' energy: -35.163
flat angles P-C4'-P energy: -23.932
tors. eta vs tors. theta energy: -31.870
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: 5, replica: 1
=====================================
Write number: 11
Temperature: 1.100000
Total energy: -342.744726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.744726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.818404 (E_RNA)
where:
Base-Base interactions energy: -220.580
where: short stacking energy: -108.557
Base-Backbone interact. energy: -1.101
local terms energy: -130.136957
where:
bonds (distance) C4'-P energy: -24.775
bonds (distance) P-C4' energy: -35.958
flat angles C4'-P-C4' energy: -35.533
flat angles P-C4'-P energy: -11.511
tors. eta vs tors. theta energy: -22.361
Dist. restrs. and SS energy: 9.074 (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: 11
Temperature: 1.150000
Total energy: -334.300663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.300663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.819544 (E_RNA)
where:
Base-Base interactions energy: -200.210
where: short stacking energy: -99.519
Base-Backbone interact. energy: -0.588
local terms energy: -147.022356
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -37.688
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -21.452
tors. eta vs tors. theta energy: -28.525
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: 7, replica: 4
=====================================
Write number: 11
Temperature: 1.200000
Total energy: -220.909346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.909346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.160963 (E_RNA)
where:
Base-Base interactions energy: -118.495
where: short stacking energy: -71.558
Base-Backbone interact. energy: 0.114
local terms energy: -116.780023
where:
bonds (distance) C4'-P energy: -26.348
bonds (distance) P-C4' energy: -30.580
flat angles C4'-P-C4' energy: -31.495
flat angles P-C4'-P energy: -14.850
tors. eta vs tors. theta energy: -13.507
Dist. restrs. and SS energy: 14.252 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 11
Temperature: 1.250000
Total energy: -194.472055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.472055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.874373 (E_RNA)
where:
Base-Base interactions energy: -97.025
where: short stacking energy: -44.170
Base-Backbone interact. energy: 0.804
local terms energy: -110.653075
where:
bonds (distance) C4'-P energy: -32.773
bonds (distance) P-C4' energy: -25.790
flat angles C4'-P-C4' energy: -27.425
flat angles P-C4'-P energy: -22.713
tors. eta vs tors. theta energy: -1.952
Dist. restrs. and SS energy: 12.402 (S_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: 11
Temperature: 1.300000
Total energy: -181.509880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.509880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.944023 (E_RNA)
where:
Base-Base interactions energy: -94.134
where: short stacking energy: -54.734
Base-Backbone interact. energy: 1.201
local terms energy: -101.010906
where:
bonds (distance) C4'-P energy: -22.294
bonds (distance) P-C4' energy: -29.410
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -14.257
tors. eta vs tors. theta energy: -6.176
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: 10, replica: 8
=====================================
Write number: 11
Temperature: 1.350000
Total energy: -129.121369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.121369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.434061 (E_RNA)
where:
Base-Base interactions energy: -60.736
where: short stacking energy: -43.164
Base-Backbone interact. energy: -0.582
local terms energy: -91.115191
where:
bonds (distance) C4'-P energy: -26.013
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -23.919
flat angles P-C4'-P energy: -13.898
tors. eta vs tors. theta energy: -0.656
Dist. restrs. and SS energy: 23.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 12
Temperature: 0.900000
Total energy: -462.394556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.394556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.839481 (E_RNA)
where:
Base-Base interactions energy: -316.251
where: short stacking energy: -129.684
Base-Backbone interact. energy: -0.978
local terms energy: -158.611206
where:
bonds (distance) C4'-P energy: -38.392
bonds (distance) P-C4' energy: -38.181
flat angles C4'-P-C4' energy: -32.623
flat angles P-C4'-P energy: -19.156
tors. eta vs tors. theta energy: -30.259
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: 2, replica: 7
=====================================
Write number: 12
Temperature: 0.950000
Total energy: -442.878209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.878209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.027334 (E_RNA)
where:
Base-Base interactions energy: -288.307
where: short stacking energy: -139.127
Base-Backbone interact. energy: 0.005
local terms energy: -164.724871
where:
bonds (distance) C4'-P energy: -38.062
bonds (distance) P-C4' energy: -35.575
flat angles C4'-P-C4' energy: -30.540
flat angles P-C4'-P energy: -14.873
tors. eta vs tors. theta energy: -45.675
Dist. restrs. and SS energy: 10.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 12
Temperature: 1.000000
Total energy: -454.656024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.656024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.003600 (E_RNA)
where:
Base-Base interactions energy: -295.157
where: short stacking energy: -123.077
Base-Backbone interact. energy: -1.298
local terms energy: -168.549520
where:
bonds (distance) C4'-P energy: -33.637
bonds (distance) P-C4' energy: -37.580
flat angles C4'-P-C4' energy: -36.730
flat angles P-C4'-P energy: -24.508
tors. eta vs tors. theta energy: -36.095
Dist. restrs. and SS energy: 10.348 (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: 12
Temperature: 1.050000
Total energy: -448.043158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.043158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.028007 (E_RNA)
where:
Base-Base interactions energy: -314.471
where: short stacking energy: -123.483
Base-Backbone interact. energy: -0.629
local terms energy: -141.927976
where:
bonds (distance) C4'-P energy: -23.330
bonds (distance) P-C4' energy: -27.853
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -20.089
tors. eta vs tors. theta energy: -38.141
Dist. restrs. and SS energy: 8.985 (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: 5
=====================================
Write number: 12
Temperature: 1.100000
Total energy: -391.617367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.617367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.489340 (E_RNA)
where:
Base-Base interactions energy: -245.035
where: short stacking energy: -121.183
Base-Backbone interact. energy: -0.287
local terms energy: -156.167308
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -28.054
flat angles C4'-P-C4' energy: -37.994
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -34.092
Dist. restrs. and SS energy: 9.872 (S_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: 12
Temperature: 1.150000
Total energy: -344.076395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.076395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.857984 (E_RNA)
where:
Base-Base interactions energy: -213.134
where: short stacking energy: -90.833
Base-Backbone interact. energy: -0.594
local terms energy: -140.130225
where:
bonds (distance) C4'-P energy: -29.426
bonds (distance) P-C4' energy: -28.655
flat angles C4'-P-C4' energy: -32.584
flat angles P-C4'-P energy: -19.779
tors. eta vs tors. theta energy: -29.686
Dist. restrs. and SS energy: 9.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 12
Temperature: 1.200000
Total energy: -287.757420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.757420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.850947 (E_RNA)
where:
Base-Base interactions energy: -169.687
where: short stacking energy: -69.730
Base-Backbone interact. energy: -1.252
local terms energy: -130.912425
where:
bonds (distance) C4'-P energy: -28.108
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -32.286
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -16.836
Dist. restrs. and SS energy: 14.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 12
Temperature: 1.250000
Total energy: -184.640776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.640776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.625690 (E_RNA)
where:
Base-Base interactions energy: -82.037
where: short stacking energy: -60.755
Base-Backbone interact. energy: -1.471
local terms energy: -116.302571
where:
bonds (distance) C4'-P energy: -27.393
bonds (distance) P-C4' energy: -31.615
flat angles C4'-P-C4' energy: -27.664
flat angles P-C4'-P energy: -18.240
tors. eta vs tors. theta energy: -11.391
Dist. restrs. and SS energy: 14.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 12
Temperature: 1.300000
Total energy: -170.817172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.817172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.922971 (E_RNA)
where:
Base-Base interactions energy: -79.000
where: short stacking energy: -50.631
Base-Backbone interact. energy: -1.400
local terms energy: -104.523264
where:
bonds (distance) C4'-P energy: -28.190
bonds (distance) P-C4' energy: -31.670
flat angles C4'-P-C4' energy: -21.555
flat angles P-C4'-P energy: -21.103
tors. eta vs tors. theta energy: -2.005
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: 10, replica: 8
=====================================
Write number: 12
Temperature: 1.350000
Total energy: -153.858757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.858757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.865553 (E_RNA)
where:
Base-Base interactions energy: -65.933
where: short stacking energy: -38.672
Base-Backbone interact. energy: -2.556
local terms energy: -97.375660
where:
bonds (distance) C4'-P energy: -33.499
bonds (distance) P-C4' energy: -27.210
flat angles C4'-P-C4' energy: -22.830
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: 1.739
Dist. restrs. and SS energy: 12.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 2
=====================================
Write number: 13
Temperature: 0.900000
Total energy: -459.913178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.913178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.802414 (E_RNA)
where:
Base-Base interactions energy: -319.612
where: short stacking energy: -119.317
Base-Backbone interact. energy: -0.775
local terms energy: -157.415949
where:
bonds (distance) C4'-P energy: -33.809
bonds (distance) P-C4' energy: -38.525
flat angles C4'-P-C4' energy: -27.144
flat angles P-C4'-P energy: -24.266
tors. eta vs tors. theta energy: -33.672
Dist. restrs. and SS energy: 17.889 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 13
Temperature: 0.950000
Total energy: -451.176719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.176719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.940137 (E_RNA)
where:
Base-Base interactions energy: -311.113
where: short stacking energy: -139.872
Base-Backbone interact. energy: 0.448
local terms energy: -155.274909
where:
bonds (distance) C4'-P energy: -24.934
bonds (distance) P-C4' energy: -36.448
flat angles C4'-P-C4' energy: -31.558
flat angles P-C4'-P energy: -26.337
tors. eta vs tors. theta energy: -35.998
Dist. restrs. and SS energy: 14.763 (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: 7
=====================================
Write number: 13
Temperature: 1.000000
Total energy: -417.987226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.987226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.959932 (E_RNA)
where:
Base-Base interactions energy: -265.479
where: short stacking energy: -128.827
Base-Backbone interact. energy: -0.602
local terms energy: -158.878763
where:
bonds (distance) C4'-P energy: -24.602
bonds (distance) P-C4' energy: -38.827
flat angles C4'-P-C4' energy: -37.449
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -37.847
Dist. restrs. and SS energy: 6.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 13
Temperature: 1.050000
Total energy: -400.782035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.782035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.633235 (E_RNA)
where:
Base-Base interactions energy: -259.878
where: short stacking energy: -122.674
Base-Backbone interact. energy: 0.267
local terms energy: -152.022697
where:
bonds (distance) C4'-P energy: -29.775
bonds (distance) P-C4' energy: -34.061
flat angles C4'-P-C4' energy: -32.347
flat angles P-C4'-P energy: -22.252
tors. eta vs tors. theta energy: -33.589
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: 5, replica: 3
=====================================
Write number: 13
Temperature: 1.100000
Total energy: -411.111588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.111588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.365584 (E_RNA)
where:
Base-Base interactions energy: -275.894
where: short stacking energy: -104.265
Base-Backbone interact. energy: 0.471
local terms energy: -146.649402
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -32.727
flat angles C4'-P-C4' energy: -26.412
flat angles P-C4'-P energy: -19.944
tors. eta vs tors. theta energy: -36.331
Dist. restrs. and SS energy: 10.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.707 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 13
Temperature: 1.150000
Total energy: -359.377352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.377352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.033669 (E_RNA)
where:
Base-Base interactions energy: -230.922
where: short stacking energy: -103.647
Base-Backbone interact. energy: 0.321
local terms energy: -142.433270
where:
bonds (distance) C4'-P energy: -33.463
bonds (distance) P-C4' energy: -28.107
flat angles C4'-P-C4' energy: -35.260
flat angles P-C4'-P energy: -19.140
tors. eta vs tors. theta energy: -26.464
Dist. restrs. and SS energy: 13.656 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 13
Temperature: 1.200000
Total energy: -277.912673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.912673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.493012 (E_RNA)
where:
Base-Base interactions energy: -172.165
where: short stacking energy: -80.132
Base-Backbone interact. energy: 0.867
local terms energy: -123.195223
where:
bonds (distance) C4'-P energy: -28.879
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -28.752
flat angles P-C4'-P energy: -15.887
tors. eta vs tors. theta energy: -17.103
Dist. restrs. and SS energy: 16.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 13
Temperature: 1.250000
Total energy: -165.445102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.445102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.184011 (E_RNA)
where:
Base-Base interactions energy: -90.885
where: short stacking energy: -30.758
Base-Backbone interact. energy: 4.201
local terms energy: -90.500017
where:
bonds (distance) C4'-P energy: -25.620
bonds (distance) P-C4' energy: -30.293
flat angles C4'-P-C4' energy: -24.581
flat angles P-C4'-P energy: -9.255
tors. eta vs tors. theta energy: -0.751
Dist. restrs. and SS energy: 11.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 13
Temperature: 1.300000
Total energy: -183.144031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.144031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.700658 (E_RNA)
where:
Base-Base interactions energy: -101.199
where: short stacking energy: -61.478
Base-Backbone interact. energy: -1.126
local terms energy: -96.376059
where:
bonds (distance) C4'-P energy: -25.311
bonds (distance) P-C4' energy: -27.725
flat angles C4'-P-C4' energy: -25.206
flat angles P-C4'-P energy: -13.835
tors. eta vs tors. theta energy: -4.300
Dist. restrs. and SS energy: 15.557 (S_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: 13
Temperature: 1.350000
Total energy: -122.087329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.087329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.244172 (E_RNA)
where:
Base-Base interactions energy: -50.082
where: short stacking energy: -32.370
Base-Backbone interact. energy: -0.432
local terms energy: -89.729419
where:
bonds (distance) C4'-P energy: -27.541
bonds (distance) P-C4' energy: -29.955
flat angles C4'-P-C4' energy: -23.573
flat angles P-C4'-P energy: -16.027
tors. eta vs tors. theta energy: 7.366
Dist. restrs. and SS energy: 18.157 (S_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: 14
Temperature: 0.900000
Total energy: -489.785950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.785950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.432428 (E_RNA)
where:
Base-Base interactions energy: -328.046
where: short stacking energy: -138.029
Base-Backbone interact. energy: -1.057
local terms energy: -171.329937
where:
bonds (distance) C4'-P energy: -31.709
bonds (distance) P-C4' energy: -34.617
flat angles C4'-P-C4' energy: -36.391
flat angles P-C4'-P energy: -28.347
tors. eta vs tors. theta energy: -40.265
Dist. restrs. and SS energy: 10.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 14
Temperature: 0.950000
Total energy: -456.222580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.222580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.375897 (E_RNA)
where:
Base-Base interactions energy: -312.366
where: short stacking energy: -123.724
Base-Backbone interact. energy: -2.437
local terms energy: -155.572479
where:
bonds (distance) C4'-P energy: -36.238
bonds (distance) P-C4' energy: -32.810
flat angles C4'-P-C4' energy: -36.117
flat angles P-C4'-P energy: -16.904
tors. eta vs tors. theta energy: -33.503
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: 3, replica: 7
=====================================
Write number: 14
Temperature: 1.000000
Total energy: -446.925133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.925133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.106942 (E_RNA)
where:
Base-Base interactions energy: -290.414
where: short stacking energy: -133.620
Base-Backbone interact. energy: 0.977
local terms energy: -168.669607
where:
bonds (distance) C4'-P energy: -32.987
bonds (distance) P-C4' energy: -37.573
flat angles C4'-P-C4' energy: -32.928
flat angles P-C4'-P energy: -25.913
tors. eta vs tors. theta energy: -39.270
Dist. restrs. and SS energy: 11.182 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 14
Temperature: 1.050000
Total energy: -408.471012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.471012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.770603 (E_RNA)
where:
Base-Base interactions energy: -280.393
where: short stacking energy: -120.050
Base-Backbone interact. energy: 1.918
local terms energy: -138.294962
where:
bonds (distance) C4'-P energy: -28.484
bonds (distance) P-C4' energy: -34.368
flat angles C4'-P-C4' energy: -26.421
flat angles P-C4'-P energy: -18.428
tors. eta vs tors. theta energy: -30.593
Dist. restrs. and SS energy: 8.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 14
Temperature: 1.100000
Total energy: -361.437332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.437332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.826630 (E_RNA)
where:
Base-Base interactions energy: -230.676
where: short stacking energy: -97.760
Base-Backbone interact. energy: -0.593
local terms energy: -141.557740
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -32.488
flat angles C4'-P-C4' energy: -32.536
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -26.411
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: 6, replica: 1
=====================================
Write number: 14
Temperature: 1.150000
Total energy: -352.113283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.113283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.748585 (E_RNA)
where:
Base-Base interactions energy: -230.834
where: short stacking energy: -85.848
Base-Backbone interact. energy: 0.348
local terms energy: -131.263041
where:
bonds (distance) C4'-P energy: -30.098
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -34.703
flat angles P-C4'-P energy: -17.865
tors. eta vs tors. theta energy: -20.790
Dist. restrs. and SS energy: 9.635 (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: 4
=====================================
Write number: 14
Temperature: 1.200000
Total energy: -251.792787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.792787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.973183 (E_RNA)
where:
Base-Base interactions energy: -140.861
where: short stacking energy: -72.520
Base-Backbone interact. energy: 0.245
local terms energy: -124.356996
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -37.540
flat angles C4'-P-C4' energy: -22.483
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -15.485
Dist. restrs. and SS energy: 13.180 (S_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: 14
Temperature: 1.250000
Total energy: -182.727963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.727963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.702817 (E_RNA)
where:
Base-Base interactions energy: -114.212
where: short stacking energy: -59.506
Base-Backbone interact. energy: 0.006
local terms energy: -83.496778
where:
bonds (distance) C4'-P energy: -24.067
bonds (distance) P-C4' energy: -33.117
flat angles C4'-P-C4' energy: -13.167
flat angles P-C4'-P energy: -9.520
tors. eta vs tors. theta energy: -3.625
Dist. restrs. and SS energy: 14.975 (S_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: 14
Temperature: 1.300000
Total energy: -197.052631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.052631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.515819 (E_RNA)
where:
Base-Base interactions energy: -105.416
where: short stacking energy: -36.511
Base-Backbone interact. energy: -3.092
local terms energy: -99.007382
where:
bonds (distance) C4'-P energy: -36.198
bonds (distance) P-C4' energy: -33.003
flat angles C4'-P-C4' energy: -15.651
flat angles P-C4'-P energy: -20.725
tors. eta vs tors. theta energy: 6.569
Dist. restrs. and SS energy: 10.463 (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: 10
=====================================
Write number: 14
Temperature: 1.350000
Total energy: -154.526262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.526262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.099616 (E_RNA)
where:
Base-Base interactions energy: -58.154
where: short stacking energy: -50.020
Base-Backbone interact. energy: -0.752
local terms energy: -108.193478
where:
bonds (distance) C4'-P energy: -22.783
bonds (distance) P-C4' energy: -26.206
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -10.288
Dist. restrs. and SS energy: 12.573 (S_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: 15
Temperature: 0.900000
Total energy: -499.455905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.455905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.874129 (E_RNA)
where:
Base-Base interactions energy: -342.280
where: short stacking energy: -159.547
Base-Backbone interact. energy: 2.872
local terms energy: -170.465398
where:
bonds (distance) C4'-P energy: -31.045
bonds (distance) P-C4' energy: -36.033
flat angles C4'-P-C4' energy: -35.439
flat angles P-C4'-P energy: -28.151
tors. eta vs tors. theta energy: -39.798
Dist. restrs. and SS energy: 10.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 15
Temperature: 0.950000
Total energy: -442.515229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.515229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.463199 (E_RNA)
where:
Base-Base interactions energy: -305.487
where: short stacking energy: -130.829
Base-Backbone interact. energy: 0.804
local terms energy: -153.780040
where:
bonds (distance) C4'-P energy: -34.224
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -37.389
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -35.349
Dist. restrs. and SS energy: 15.948 (S_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: -423.455503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.455503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.806009 (E_RNA)
where:
Base-Base interactions energy: -269.433
where: short stacking energy: -126.701
Base-Backbone interact. energy: -0.555
local terms energy: -161.818387
where:
bonds (distance) C4'-P energy: -35.258
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -30.223
flat angles P-C4'-P energy: -22.957
tors. eta vs tors. theta energy: -42.116
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: 4, replica: 5
=====================================
Write number: 15
Temperature: 1.050000
Total energy: -417.202995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.202995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.894393 (E_RNA)
where:
Base-Base interactions energy: -280.702
where: short stacking energy: -124.816
Base-Backbone interact. energy: -1.938
local terms energy: -146.254684
where:
bonds (distance) C4'-P energy: -27.107
bonds (distance) P-C4' energy: -26.950
flat angles C4'-P-C4' energy: -35.662
flat angles P-C4'-P energy: -14.066
tors. eta vs tors. theta energy: -42.469
Dist. restrs. and SS energy: 11.691 (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: 3
=====================================
Write number: 15
Temperature: 1.100000
Total energy: -392.658577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.658577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.236656 (E_RNA)
where:
Base-Base interactions energy: -269.023
where: short stacking energy: -130.476
Base-Backbone interact. energy: -0.465
local terms energy: -134.749235
where:
bonds (distance) C4'-P energy: -21.799
bonds (distance) P-C4' energy: -30.977
flat angles C4'-P-C4' energy: -34.394
flat angles P-C4'-P energy: -13.949
tors. eta vs tors. theta energy: -33.630
Dist. restrs. and SS energy: 11.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 15
Temperature: 1.150000
Total energy: -389.200022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.200022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.396456 (E_RNA)
where:
Base-Base interactions energy: -252.223
where: short stacking energy: -112.529
Base-Backbone interact. energy: -0.262
local terms energy: -145.911497
where:
bonds (distance) C4'-P energy: -29.553
bonds (distance) P-C4' energy: -28.687
flat angles C4'-P-C4' energy: -34.154
flat angles P-C4'-P energy: -22.227
tors. eta vs tors. theta energy: -31.291
Dist. restrs. and SS energy: 9.196 (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: 15
Temperature: 1.200000
Total energy: -270.864790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.864790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.008620 (E_RNA)
where:
Base-Base interactions energy: -160.214
where: short stacking energy: -95.530
Base-Backbone interact. energy: -1.209
local terms energy: -122.585454
where:
bonds (distance) C4'-P energy: -30.207
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -32.937
flat angles P-C4'-P energy: -14.751
tors. eta vs tors. theta energy: -16.082
Dist. restrs. and SS energy: 13.144 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 15
Temperature: 1.250000
Total energy: -193.093513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.093513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.819361 (E_RNA)
where:
Base-Base interactions energy: -118.263
where: short stacking energy: -48.058
Base-Backbone interact. energy: -0.352
local terms energy: -92.204598
where:
bonds (distance) C4'-P energy: -27.883
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -19.802
flat angles P-C4'-P energy: -16.208
tors. eta vs tors. theta energy: -2.412
Dist. restrs. and SS energy: 17.726 (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: 6
=====================================
Write number: 15
Temperature: 1.300000
Total energy: -159.350364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.350364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.770376 (E_RNA)
where:
Base-Base interactions energy: -77.275
where: short stacking energy: -52.969
Base-Backbone interact. energy: 0.013
local terms energy: -101.162956
where:
bonds (distance) C4'-P energy: -28.659
bonds (distance) P-C4' energy: -25.298
flat angles C4'-P-C4' energy: -29.447
flat angles P-C4'-P energy: -6.696
tors. eta vs tors. theta energy: -11.063
Dist. restrs. and SS energy: 18.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.655 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 15
Temperature: 1.350000
Total energy: -134.217771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.217771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.109627 (E_RNA)
where:
Base-Base interactions energy: -60.861
where: short stacking energy: -37.741
Base-Backbone interact. energy: -0.392
local terms energy: -87.856851
where:
bonds (distance) C4'-P energy: -29.358
bonds (distance) P-C4' energy: -30.112
flat angles C4'-P-C4' energy: -16.357
flat angles P-C4'-P energy: -11.791
tors. eta vs tors. theta energy: -0.239
Dist. restrs. and SS energy: 14.892 (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: 9
=====================================
Write number: 16
Temperature: 0.900000
Total energy: -499.177174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.177174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.924885 (E_RNA)
where:
Base-Base interactions energy: -354.478
where: short stacking energy: -146.692
Base-Backbone interact. energy: 1.509
local terms energy: -154.956325
where:
bonds (distance) C4'-P energy: -29.829
bonds (distance) P-C4' energy: -30.377
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -18.885
tors. eta vs tors. theta energy: -40.575
Dist. restrs. and SS energy: 8.748 (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: 2
=====================================
Write number: 16
Temperature: 0.950000
Total energy: -439.966401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.966401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.900707 (E_RNA)
where:
Base-Base interactions energy: -286.068
where: short stacking energy: -117.479
Base-Backbone interact. energy: -0.679
local terms energy: -168.154042
where:
bonds (distance) C4'-P energy: -30.726
bonds (distance) P-C4' energy: -39.170
flat angles C4'-P-C4' energy: -35.549
flat angles P-C4'-P energy: -24.580
tors. eta vs tors. theta energy: -38.128
Dist. restrs. and SS energy: 14.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 16
Temperature: 1.000000
Total energy: -441.193378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.193378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.517325 (E_RNA)
where:
Base-Base interactions energy: -279.516
where: short stacking energy: -123.141
Base-Backbone interact. energy: -0.620
local terms energy: -170.381686
where:
bonds (distance) C4'-P energy: -34.976
bonds (distance) P-C4' energy: -34.912
flat angles C4'-P-C4' energy: -38.553
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -44.829
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 16
Temperature: 1.050000
Total energy: -402.957018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.957018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.355385 (E_RNA)
where:
Base-Base interactions energy: -265.260
where: short stacking energy: -121.258
Base-Backbone interact. energy: -0.339
local terms energy: -146.756300
where:
bonds (distance) C4'-P energy: -23.601
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -33.678
flat angles P-C4'-P energy: -16.205
tors. eta vs tors. theta energy: -39.577
Dist. restrs. and SS energy: 9.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 16
Temperature: 1.100000
Total energy: -392.762387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.762387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.210781 (E_RNA)
where:
Base-Base interactions energy: -256.870
where: short stacking energy: -115.495
Base-Backbone interact. energy: -0.843
local terms energy: -144.497981
where:
bonds (distance) C4'-P energy: -25.260
bonds (distance) P-C4' energy: -36.020
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -17.247
tors. eta vs tors. theta energy: -35.192
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: 6, replica: 3
=====================================
Write number: 16
Temperature: 1.150000
Total energy: -388.637910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.637910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.709691 (E_RNA)
where:
Base-Base interactions energy: -237.006
where: short stacking energy: -119.761
Base-Backbone interact. energy: -1.113
local terms energy: -158.590452
where:
bonds (distance) C4'-P energy: -35.004
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -36.371
flat angles P-C4'-P energy: -18.576
tors. eta vs tors. theta energy: -37.035
Dist. restrs. and SS energy: 8.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 16
Temperature: 1.200000
Total energy: -294.645721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.645721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.744462 (E_RNA)
where:
Base-Base interactions energy: -185.273
where: short stacking energy: -83.179
Base-Backbone interact. energy: -0.482
local terms energy: -125.989259
where:
bonds (distance) C4'-P energy: -34.786
bonds (distance) P-C4' energy: -34.312
flat angles C4'-P-C4' energy: -24.626
flat angles P-C4'-P energy: -10.922
tors. eta vs tors. theta energy: -21.343
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: 8, replica: 8
=====================================
Write number: 16
Temperature: 1.250000
Total energy: -190.741073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.741073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.029639 (E_RNA)
where:
Base-Base interactions energy: -99.646
where: short stacking energy: -52.894
Base-Backbone interact. energy: 0.964
local terms energy: -104.346930
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -31.934
flat angles C4'-P-C4' energy: -17.335
flat angles P-C4'-P energy: -13.242
tors. eta vs tors. theta energy: -13.446
Dist. restrs. and SS energy: 12.289 (S_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: 16
Temperature: 1.300000
Total energy: -149.004980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.004980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.973879 (E_RNA)
where:
Base-Base interactions energy: -75.386
where: short stacking energy: -31.470
Base-Backbone interact. energy: -1.273
local terms energy: -80.314876
where:
bonds (distance) C4'-P energy: -19.902
bonds (distance) P-C4' energy: -37.117
flat angles C4'-P-C4' energy: -22.769
flat angles P-C4'-P energy: -3.607
tors. eta vs tors. theta energy: 3.079
Dist. restrs. and SS energy: 7.969 (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: 6
=====================================
Write number: 16
Temperature: 1.350000
Total energy: -135.324427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.324427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.735631 (E_RNA)
where:
Base-Base interactions energy: -56.072
where: short stacking energy: -35.846
Base-Backbone interact. energy: 2.218
local terms energy: -93.881443
where:
bonds (distance) C4'-P energy: -35.192
bonds (distance) P-C4' energy: -22.940
flat angles C4'-P-C4' energy: -24.561
flat angles P-C4'-P energy: -13.907
tors. eta vs tors. theta energy: 2.717
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: 1, replica: 9
=====================================
Write number: 17
Temperature: 0.900000
Total energy: -503.715026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.715026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.190733 (E_RNA)
where:
Base-Base interactions energy: -339.258
where: short stacking energy: -158.302
Base-Backbone interact. energy: 0.850
local terms energy: -176.782485
where:
bonds (distance) C4'-P energy: -31.935
bonds (distance) P-C4' energy: -35.378
flat angles C4'-P-C4' energy: -39.362
flat angles P-C4'-P energy: -22.435
tors. eta vs tors. theta energy: -47.672
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: 2, replica: 5
=====================================
Write number: 17
Temperature: 0.950000
Total energy: -465.192412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.192412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.230640 (E_RNA)
where:
Base-Base interactions energy: -309.527
where: short stacking energy: -145.617
Base-Backbone interact. energy: 1.412
local terms energy: -165.115381
where:
bonds (distance) C4'-P energy: -34.504
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -23.444
tors. eta vs tors. theta energy: -46.815
Dist. restrs. and SS energy: 8.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 17
Temperature: 1.000000
Total energy: -418.940155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.940155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.771453 (E_RNA)
where:
Base-Base interactions energy: -269.446
where: short stacking energy: -115.544
Base-Backbone interact. energy: -0.255
local terms energy: -160.069713
where:
bonds (distance) C4'-P energy: -32.732
bonds (distance) P-C4' energy: -39.850
flat angles C4'-P-C4' energy: -30.099
flat angles P-C4'-P energy: -22.305
tors. eta vs tors. theta energy: -35.084
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: 4, replica: 1
=====================================
Write number: 17
Temperature: 1.050000
Total energy: -405.322464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.322464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.233138 (E_RNA)
where:
Base-Base interactions energy: -255.502
where: short stacking energy: -126.485
Base-Backbone interact. energy: -0.642
local terms energy: -163.089066
where:
bonds (distance) C4'-P energy: -27.919
bonds (distance) P-C4' energy: -32.058
flat angles C4'-P-C4' energy: -35.503
flat angles P-C4'-P energy: -24.164
tors. eta vs tors. theta energy: -43.444
Dist. restrs. and SS energy: 13.911 (S_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: 17
Temperature: 1.100000
Total energy: -378.039131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.039131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.496668 (E_RNA)
where:
Base-Base interactions energy: -242.485
where: short stacking energy: -109.983
Base-Backbone interact. energy: 0.292
local terms energy: -150.304309
where:
bonds (distance) C4'-P energy: -36.006
bonds (distance) P-C4' energy: -32.564
flat angles C4'-P-C4' energy: -28.650
flat angles P-C4'-P energy: -17.264
tors. eta vs tors. theta energy: -35.820
Dist. restrs. and SS energy: 14.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 17
Temperature: 1.150000
Total energy: -412.647193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.647193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.842593 (E_RNA)
where:
Base-Base interactions energy: -272.779
where: short stacking energy: -113.673
Base-Backbone interact. energy: 0.447
local terms energy: -145.510908
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -24.979
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -44.109
Dist. restrs. and SS energy: 5.195 (S_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: -326.828876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.828876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.685732 (E_RNA)
where:
Base-Base interactions energy: -208.235
where: short stacking energy: -89.395
Base-Backbone interact. energy: -0.989
local terms energy: -130.462301
where:
bonds (distance) C4'-P energy: -26.417
bonds (distance) P-C4' energy: -31.666
flat angles C4'-P-C4' energy: -28.530
flat angles P-C4'-P energy: -19.300
tors. eta vs tors. theta energy: -24.549
Dist. restrs. and SS energy: 12.857 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 17
Temperature: 1.250000
Total energy: -163.074837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.074837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.012543 (E_RNA)
where:
Base-Base interactions energy: -72.462
where: short stacking energy: -38.296
Base-Backbone interact. energy: -0.596
local terms energy: -109.954580
where:
bonds (distance) C4'-P energy: -34.445
bonds (distance) P-C4' energy: -34.612
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -18.002
tors. eta vs tors. theta energy: 2.120
Dist. restrs. and SS energy: 19.938 (S_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: -203.731689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.731689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.134104 (E_RNA)
where:
Base-Base interactions energy: -115.615
where: short stacking energy: -55.209
Base-Backbone interact. energy: -0.249
local terms energy: -100.269733
where:
bonds (distance) C4'-P energy: -29.591
bonds (distance) P-C4' energy: -30.621
flat angles C4'-P-C4' energy: -24.156
flat angles P-C4'-P energy: -10.637
tors. eta vs tors. theta energy: -5.265
Dist. restrs. and SS energy: 12.402 (S_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: 17
Temperature: 1.350000
Total energy: -142.050335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.050335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.910795 (E_RNA)
where:
Base-Base interactions energy: -69.307
where: short stacking energy: -58.085
Base-Backbone interact. energy: -0.392
local terms energy: -90.211346
where:
bonds (distance) C4'-P energy: -23.166
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -15.826
flat angles P-C4'-P energy: -10.377
tors. eta vs tors. theta energy: -11.322
Dist. restrs. and SS energy: 17.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 18
Temperature: 0.900000
Total energy: -490.509346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.509346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.404659 (E_RNA)
where:
Base-Base interactions energy: -344.526
where: short stacking energy: -142.734
Base-Backbone interact. energy: -0.828
local terms energy: -161.050072
where:
bonds (distance) C4'-P energy: -33.631
bonds (distance) P-C4' energy: -36.845
flat angles C4'-P-C4' energy: -33.386
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -36.812
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: 2, replica: 5
=====================================
Write number: 18
Temperature: 0.950000
Total energy: -468.726696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.726696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.100992 (E_RNA)
where:
Base-Base interactions energy: -310.630
where: short stacking energy: -128.278
Base-Backbone interact. energy: -0.830
local terms energy: -165.640958
where:
bonds (distance) C4'-P energy: -30.510
bonds (distance) P-C4' energy: -32.272
flat angles C4'-P-C4' energy: -34.224
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -44.451
Dist. restrs. and SS energy: 8.374 (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: 1
=====================================
Write number: 18
Temperature: 1.000000
Total energy: -427.395934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.395934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.937606 (E_RNA)
where:
Base-Base interactions energy: -279.236
where: short stacking energy: -131.242
Base-Backbone interact. energy: -0.555
local terms energy: -157.146904
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -27.255
flat angles C4'-P-C4' energy: -36.131
flat angles P-C4'-P energy: -23.870
tors. eta vs tors. theta energy: -37.461
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: 4, replica: 2
=====================================
Write number: 18
Temperature: 1.050000
Total energy: -419.778697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.778697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.833322 (E_RNA)
where:
Base-Base interactions energy: -274.363
where: short stacking energy: -132.808
Base-Backbone interact. energy: -0.760
local terms energy: -156.710676
where:
bonds (distance) C4'-P energy: -29.309
bonds (distance) P-C4' energy: -37.857
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -17.734
tors. eta vs tors. theta energy: -39.603
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: 5, replica: 3
=====================================
Write number: 18
Temperature: 1.100000
Total energy: -368.442347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.442347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.330088 (E_RNA)
where:
Base-Base interactions energy: -251.415
where: short stacking energy: -119.911
Base-Backbone interact. energy: 0.773
local terms energy: -133.687351
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -29.617
flat angles C4'-P-C4' energy: -31.927
flat angles P-C4'-P energy: -15.417
tors. eta vs tors. theta energy: -31.140
Dist. restrs. and SS energy: 15.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 18
Temperature: 1.150000
Total energy: -411.499043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.499043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.633877 (E_RNA)
where:
Base-Base interactions energy: -281.380
where: short stacking energy: -125.221
Base-Backbone interact. energy: -0.175
local terms energy: -143.079481
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -28.088
flat angles P-C4'-P energy: -23.148
tors. eta vs tors. theta energy: -37.378
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: 7, replica: 4
=====================================
Write number: 18
Temperature: 1.200000
Total energy: -347.233827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.233827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.195858 (E_RNA)
where:
Base-Base interactions energy: -211.157
where: short stacking energy: -108.652
Base-Backbone interact. energy: -0.855
local terms energy: -151.184416
where:
bonds (distance) C4'-P energy: -33.950
bonds (distance) P-C4' energy: -29.780
flat angles C4'-P-C4' energy: -35.357
flat angles P-C4'-P energy: -14.834
tors. eta vs tors. theta energy: -37.264
Dist. restrs. and SS energy: 15.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 18
Temperature: 1.250000
Total energy: -195.661873 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.661873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.101241 (E_RNA)
where:
Base-Base interactions energy: -91.457
where: short stacking energy: -52.862
Base-Backbone interact. energy: -0.819
local terms energy: -112.825181
where:
bonds (distance) C4'-P energy: -20.467
bonds (distance) P-C4' energy: -33.308
flat angles C4'-P-C4' energy: -26.618
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -9.764
Dist. restrs. and SS energy: 9.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 18
Temperature: 1.300000
Total energy: -188.162423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.162423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.861992 (E_RNA)
where:
Base-Base interactions energy: -99.906
where: short stacking energy: -54.359
Base-Backbone interact. energy: -0.265
local terms energy: -101.691294
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -28.280
flat angles C4'-P-C4' energy: -27.034
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -4.944
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: 10, replica: 6
=====================================
Write number: 18
Temperature: 1.350000
Total energy: -141.430051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.430051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.571314 (E_RNA)
where:
Base-Base interactions energy: -55.413
where: short stacking energy: -46.291
Base-Backbone interact. energy: -0.412
local terms energy: -98.746545
where:
bonds (distance) C4'-P energy: -28.746
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -22.067
flat angles P-C4'-P energy: -16.484
tors. eta vs tors. theta energy: -1.434
Dist. restrs. and SS energy: 13.141 (S_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: 19
Temperature: 0.900000
Total energy: -493.641796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.641796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.618625 (E_RNA)
where:
Base-Base interactions energy: -340.669
where: short stacking energy: -152.102
Base-Backbone interact. energy: 0.388
local terms energy: -166.337322
where:
bonds (distance) C4'-P energy: -31.996
bonds (distance) P-C4' energy: -35.727
flat angles C4'-P-C4' energy: -38.106
flat angles P-C4'-P energy: -20.387
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 12.977 (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: 5
=====================================
Write number: 19
Temperature: 0.950000
Total energy: -449.282538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.282538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.797236 (E_RNA)
where:
Base-Base interactions energy: -295.548
where: short stacking energy: -138.160
Base-Backbone interact. energy: -0.615
local terms energy: -162.633900
where:
bonds (distance) C4'-P energy: -35.379
bonds (distance) P-C4' energy: -31.272
flat angles C4'-P-C4' energy: -32.702
flat angles P-C4'-P energy: -22.332
tors. eta vs tors. theta energy: -40.949
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: 3, replica: 1
=====================================
Write number: 19
Temperature: 1.000000
Total energy: -438.964356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.964356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.220057 (E_RNA)
where:
Base-Base interactions energy: -290.876
where: short stacking energy: -126.983
Base-Backbone interact. energy: -1.451
local terms energy: -155.892906
where:
bonds (distance) C4'-P energy: -26.733
bonds (distance) P-C4' energy: -33.942
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -22.593
tors. eta vs tors. theta energy: -38.575
Dist. restrs. and SS energy: 9.256 (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: 19
Temperature: 1.050000
Total energy: -399.272491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.272491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.651928 (E_RNA)
where:
Base-Base interactions energy: -268.234
where: short stacking energy: -121.044
Base-Backbone interact. energy: -0.856
local terms energy: -139.561658
where:
bonds (distance) C4'-P energy: -27.617
bonds (distance) P-C4' energy: -31.463
flat angles C4'-P-C4' energy: -30.805
flat angles P-C4'-P energy: -11.762
tors. eta vs tors. theta energy: -37.915
Dist. restrs. and SS energy: 9.379 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 19
Temperature: 1.100000
Total energy: -406.901201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.901201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.928106 (E_RNA)
where:
Base-Base interactions energy: -264.849
where: short stacking energy: -123.009
Base-Backbone interact. energy: -0.691
local terms energy: -146.388125
where:
bonds (distance) C4'-P energy: -31.266
bonds (distance) P-C4' energy: -23.288
flat angles C4'-P-C4' energy: -33.686
flat angles P-C4'-P energy: -16.174
tors. eta vs tors. theta energy: -41.974
Dist. restrs. and SS energy: 5.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 19
Temperature: 1.150000
Total energy: -319.773886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.773886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.950122 (E_RNA)
where:
Base-Base interactions energy: -203.246
where: short stacking energy: -98.073
Base-Backbone interact. energy: -1.886
local terms energy: -126.817912
where:
bonds (distance) C4'-P energy: -21.136
bonds (distance) P-C4' energy: -37.913
flat angles C4'-P-C4' energy: -28.140
flat angles P-C4'-P energy: -18.304
tors. eta vs tors. theta energy: -21.325
Dist. restrs. and SS energy: 12.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 19
Temperature: 1.200000
Total energy: -302.729757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.729757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.983050 (E_RNA)
where:
Base-Base interactions energy: -191.973
where: short stacking energy: -75.802
Base-Backbone interact. energy: -0.867
local terms energy: -123.143517
where:
bonds (distance) C4'-P energy: -31.411
bonds (distance) P-C4' energy: -30.083
flat angles C4'-P-C4' energy: -23.809
flat angles P-C4'-P energy: -21.325
tors. eta vs tors. theta energy: -16.516
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: 8, replica: 8
=====================================
Write number: 19
Temperature: 1.250000
Total energy: -180.792016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.792016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.775923 (E_RNA)
where:
Base-Base interactions energy: -88.681
where: short stacking energy: -54.861
Base-Backbone interact. energy: 0.780
local terms energy: -109.874140
where:
bonds (distance) C4'-P energy: -24.147
bonds (distance) P-C4' energy: -33.584
flat angles C4'-P-C4' energy: -31.613
flat angles P-C4'-P energy: -19.963
tors. eta vs tors. theta energy: -0.568
Dist. restrs. and SS energy: 16.984 (S_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: 19
Temperature: 1.300000
Total energy: -166.767816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.767816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.901222 (E_RNA)
where:
Base-Base interactions energy: -83.364
where: short stacking energy: -61.513
Base-Backbone interact. energy: -0.925
local terms energy: -98.611508
where:
bonds (distance) C4'-P energy: -29.113
bonds (distance) P-C4' energy: -30.714
flat angles C4'-P-C4' energy: -22.238
flat angles P-C4'-P energy: -9.824
tors. eta vs tors. theta energy: -6.721
Dist. restrs. and SS energy: 16.133 (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: 6
=====================================
Write number: 19
Temperature: 1.350000
Total energy: -136.479019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.479019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.218566 (E_RNA)
where:
Base-Base interactions energy: -57.274
where: short stacking energy: -48.489
Base-Backbone interact. energy: -1.106
local terms energy: -85.839386
where:
bonds (distance) C4'-P energy: -23.470
bonds (distance) P-C4' energy: -22.628
flat angles C4'-P-C4' energy: -20.179
flat angles P-C4'-P energy: -9.241
tors. eta vs tors. theta energy: -10.322
Dist. restrs. and SS energy: 7.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 20
Temperature: 0.900000
Total energy: -486.145837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.145837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.719634 (E_RNA)
where:
Base-Base interactions energy: -336.759
where: short stacking energy: -149.711
Base-Backbone interact. energy: 2.557
local terms energy: -163.518005
where:
bonds (distance) C4'-P energy: -33.397
bonds (distance) P-C4' energy: -29.911
flat angles C4'-P-C4' energy: -31.568
flat angles P-C4'-P energy: -27.048
tors. eta vs tors. theta energy: -41.594
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: 2, replica: 5
=====================================
Write number: 20
Temperature: 0.950000
Total energy: -450.843581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.843581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.777276 (E_RNA)
where:
Base-Base interactions energy: -297.983
where: short stacking energy: -131.298
Base-Backbone interact. energy: -0.641
local terms energy: -162.154050
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -35.219
flat angles C4'-P-C4' energy: -36.775
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -41.741
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: 3, replica: 1
=====================================
Write number: 20
Temperature: 1.000000
Total energy: -430.820780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.820780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.158776 (E_RNA)
where:
Base-Base interactions energy: -285.990
where: short stacking energy: -120.748
Base-Backbone interact. energy: -1.183
local terms energy: -153.986053
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -32.988
flat angles C4'-P-C4' energy: -38.530
flat angles P-C4'-P energy: -12.992
tors. eta vs tors. theta energy: -38.627
Dist. restrs. and SS energy: 10.338 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 20
Temperature: 1.050000
Total energy: -409.926360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.926360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.917843 (E_RNA)
where:
Base-Base interactions energy: -261.235
where: short stacking energy: -111.247
Base-Backbone interact. energy: -2.197
local terms energy: -158.485741
where:
bonds (distance) C4'-P energy: -32.767
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -36.480
flat angles P-C4'-P energy: -24.371
tors. eta vs tors. theta energy: -34.726
Dist. restrs. and SS energy: 11.991 (S_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: 20
Temperature: 1.100000
Total energy: -450.325476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.325476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.586988 (E_RNA)
where:
Base-Base interactions energy: -305.903
where: short stacking energy: -133.678
Base-Backbone interact. energy: 0.263
local terms energy: -150.946854
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -29.859
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: -46.327
Dist. restrs. and SS energy: 6.262 (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: 4
=====================================
Write number: 20
Temperature: 1.150000
Total energy: -308.458143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.458143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.950711 (E_RNA)
where:
Base-Base interactions energy: -197.460
where: short stacking energy: -101.471
Base-Backbone interact. energy: 0.341
local terms energy: -126.832634
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -27.685
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -16.787
tors. eta vs tors. theta energy: -33.262
Dist. restrs. and SS energy: 15.493 (S_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: 20
Temperature: 1.200000
Total energy: -264.248847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.248847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.795240 (E_RNA)
where:
Base-Base interactions energy: -160.725
where: short stacking energy: -71.421
Base-Backbone interact. energy: -1.173
local terms energy: -116.897267
where:
bonds (distance) C4'-P energy: -37.202
bonds (distance) P-C4' energy: -30.311
flat angles C4'-P-C4' energy: -20.595
flat angles P-C4'-P energy: -18.239
tors. eta vs tors. theta energy: -10.551
Dist. restrs. and SS energy: 14.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 20
Temperature: 1.250000
Total energy: -203.844236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.844236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.637518 (E_RNA)
where:
Base-Base interactions energy: -120.750
where: short stacking energy: -58.456
Base-Backbone interact. energy: -0.027
local terms energy: -97.860281
where:
bonds (distance) C4'-P energy: -25.922
bonds (distance) P-C4' energy: -27.264
flat angles C4'-P-C4' energy: -24.151
flat angles P-C4'-P energy: -12.971
tors. eta vs tors. theta energy: -7.553
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: 9, replica: 6
=====================================
Write number: 20
Temperature: 1.300000
Total energy: -181.721730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.721730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.235008 (E_RNA)
where:
Base-Base interactions energy: -92.969
where: short stacking energy: -43.810
Base-Backbone interact. energy: -0.844
local terms energy: -100.422037
where:
bonds (distance) C4'-P energy: -25.029
bonds (distance) P-C4' energy: -36.298
flat angles C4'-P-C4' energy: -21.397
flat angles P-C4'-P energy: -15.876
tors. eta vs tors. theta energy: -1.822
Dist. restrs. and SS energy: 12.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 10
=====================================
Write number: 20
Temperature: 1.350000
Total energy: -147.430399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.430399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.348531 (E_RNA)
where:
Base-Base interactions energy: -53.596
where: short stacking energy: -36.670
Base-Backbone interact. energy: -0.977
local terms energy: -101.776235
where:
bonds (distance) C4'-P energy: -32.923
bonds (distance) P-C4' energy: -29.284
flat angles C4'-P-C4' energy: -22.852
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: 0.364
Dist. restrs. and SS energy: 8.918 (S_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: 21
Temperature: 0.900000
Total energy: -512.929692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.929692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.854295 (E_RNA)
where:
Base-Base interactions energy: -356.932
where: short stacking energy: -154.409
Base-Backbone interact. energy: -1.956
local terms energy: -162.966442
where:
bonds (distance) C4'-P energy: -28.560
bonds (distance) P-C4' energy: -31.406
flat angles C4'-P-C4' energy: -34.277
flat angles P-C4'-P energy: -24.656
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 8.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 21
Temperature: 0.950000
Total energy: -477.749389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.749389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.708048 (E_RNA)
where:
Base-Base interactions energy: -331.802
where: short stacking energy: -141.935
Base-Backbone interact. energy: -0.032
local terms energy: -153.874323
where:
bonds (distance) C4'-P energy: -31.600
bonds (distance) P-C4' energy: -17.354
flat angles C4'-P-C4' energy: -33.225
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -50.149
Dist. restrs. and SS energy: 7.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 21
Temperature: 1.000000
Total energy: -451.791297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.791297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.135474 (E_RNA)
where:
Base-Base interactions energy: -299.269
where: short stacking energy: -135.707
Base-Backbone interact. energy: 4.424
local terms energy: -165.290039
where:
bonds (distance) C4'-P energy: -33.223
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -36.396
flat angles P-C4'-P energy: -25.589
tors. eta vs tors. theta energy: -41.420
Dist. restrs. and SS energy: 8.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 21
Temperature: 1.050000
Total energy: -440.606976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.606976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.069153 (E_RNA)
where:
Base-Base interactions energy: -290.020
where: short stacking energy: -138.671
Base-Backbone interact. energy: 0.539
local terms energy: -163.588399
where:
bonds (distance) C4'-P energy: -26.392
bonds (distance) P-C4' energy: -37.233
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -26.404
tors. eta vs tors. theta energy: -43.541
Dist. restrs. and SS energy: 12.462 (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: 2
=====================================
Write number: 21
Temperature: 1.100000
Total energy: -367.202059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.202059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.338981 (E_RNA)
where:
Base-Base interactions energy: -239.727
where: short stacking energy: -92.928
Base-Backbone interact. energy: 3.389
local terms energy: -146.000811
where:
bonds (distance) C4'-P energy: -33.702
bonds (distance) P-C4' energy: -37.694
flat angles C4'-P-C4' energy: -36.752
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -16.033
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: 4
=====================================
Write number: 21
Temperature: 1.150000
Total energy: -292.715947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.715947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.518810 (E_RNA)
where:
Base-Base interactions energy: -176.560
where: short stacking energy: -95.925
Base-Backbone interact. energy: 1.631
local terms energy: -138.977334
where:
bonds (distance) C4'-P energy: -24.240
bonds (distance) P-C4' energy: -35.587
flat angles C4'-P-C4' energy: -30.389
flat angles P-C4'-P energy: -21.528
tors. eta vs tors. theta energy: -27.234
Dist. restrs. and SS energy: 20.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 21
Temperature: 1.200000
Total energy: -287.169301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.169301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.422180 (E_RNA)
where:
Base-Base interactions energy: -176.197
where: short stacking energy: -77.533
Base-Backbone interact. energy: -0.921
local terms energy: -121.304055
where:
bonds (distance) C4'-P energy: -28.072
bonds (distance) P-C4' energy: -26.539
flat angles C4'-P-C4' energy: -31.433
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -17.452
Dist. restrs. and SS energy: 11.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 21
Temperature: 1.250000
Total energy: -191.828157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.828157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.900018 (E_RNA)
where:
Base-Base interactions energy: -93.852
where: short stacking energy: -63.079
Base-Backbone interact. energy: -0.426
local terms energy: -113.622452
where:
bonds (distance) C4'-P energy: -31.267
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -29.581
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -6.244
Dist. restrs. and SS energy: 16.072 (S_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: -153.644508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.644508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.053840 (E_RNA)
where:
Base-Base interactions energy: -74.743
where: short stacking energy: -44.037
Base-Backbone interact. energy: -1.106
local terms energy: -91.204850
where:
bonds (distance) C4'-P energy: -25.231
bonds (distance) P-C4' energy: -26.138
flat angles C4'-P-C4' energy: -19.358
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: 0.786
Dist. restrs. and SS energy: 13.409 (S_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: 21
Temperature: 1.350000
Total energy: -149.782002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.782002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.536479 (E_RNA)
where:
Base-Base interactions energy: -70.476
where: short stacking energy: -34.036
Base-Backbone interact. energy: 0.218
local terms energy: -96.278020
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -34.681
flat angles C4'-P-C4' energy: -19.886
flat angles P-C4'-P energy: -16.795
tors. eta vs tors. theta energy: 1.226
Dist. restrs. and SS energy: 16.754 (S_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: 22
Temperature: 0.900000
Total energy: -504.338034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.338034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.221295 (E_RNA)
where:
Base-Base interactions energy: -340.068
where: short stacking energy: -153.719
Base-Backbone interact. energy: -1.870
local terms energy: -174.283236
where:
bonds (distance) C4'-P energy: -30.612
bonds (distance) P-C4' energy: -36.817
flat angles C4'-P-C4' energy: -37.340
flat angles P-C4'-P energy: -24.552
tors. eta vs tors. theta energy: -44.963
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: 2, replica: 5
=====================================
Write number: 22
Temperature: 0.950000
Total energy: -478.521905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.521905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.266004 (E_RNA)
where:
Base-Base interactions energy: -308.468
where: short stacking energy: -139.126
Base-Backbone interact. energy: 1.688
local terms energy: -180.486897
where:
bonds (distance) C4'-P energy: -33.469
bonds (distance) P-C4' energy: -38.222
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -27.348
tors. eta vs tors. theta energy: -45.680
Dist. restrs. and SS energy: 8.744 (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: 22
Temperature: 1.000000
Total energy: -456.509000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.509000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.529227 (E_RNA)
where:
Base-Base interactions energy: -314.170
where: short stacking energy: -148.783
Base-Backbone interact. energy: -0.738
local terms energy: -148.620492
where:
bonds (distance) C4'-P energy: -29.782
bonds (distance) P-C4' energy: -28.667
flat angles C4'-P-C4' energy: -29.001
flat angles P-C4'-P energy: -13.572
tors. eta vs tors. theta energy: -47.599
Dist. restrs. and SS energy: 7.020 (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: 1
=====================================
Write number: 22
Temperature: 1.050000
Total energy: -463.759222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.759222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.454725 (E_RNA)
where:
Base-Base interactions energy: -306.593
where: short stacking energy: -127.589
Base-Backbone interact. energy: -0.622
local terms energy: -168.239718
where:
bonds (distance) C4'-P energy: -35.324
bonds (distance) P-C4' energy: -35.117
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -23.038
tors. eta vs tors. theta energy: -40.667
Dist. restrs. and SS energy: 11.696 (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: 2
=====================================
Write number: 22
Temperature: 1.100000
Total energy: -371.669550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.669550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.108121 (E_RNA)
where:
Base-Base interactions energy: -233.759
where: short stacking energy: -94.966
Base-Backbone interact. energy: 0.149
local terms energy: -145.497604
where:
bonds (distance) C4'-P energy: -28.538
bonds (distance) P-C4' energy: -30.861
flat angles C4'-P-C4' energy: -33.759
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -32.446
Dist. restrs. and SS energy: 7.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 22
Temperature: 1.150000
Total energy: -315.935311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.935311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.028832 (E_RNA)
where:
Base-Base interactions energy: -204.006
where: short stacking energy: -101.255
Base-Backbone interact. energy: -0.573
local terms energy: -127.449678
where:
bonds (distance) C4'-P energy: -32.356
bonds (distance) P-C4' energy: -23.143
flat angles C4'-P-C4' energy: -28.572
flat angles P-C4'-P energy: -18.010
tors. eta vs tors. theta energy: -25.369
Dist. restrs. and SS energy: 16.094 (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: 7
=====================================
Write number: 22
Temperature: 1.200000
Total energy: -297.211109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.211109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.297948 (E_RNA)
where:
Base-Base interactions energy: -185.879
where: short stacking energy: -88.310
Base-Backbone interact. energy: 0.479
local terms energy: -121.897350
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -24.158
flat angles C4'-P-C4' energy: -28.437
flat angles P-C4'-P energy: -21.808
tors. eta vs tors. theta energy: -22.692
Dist. restrs. and SS energy: 10.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 22
Temperature: 1.250000
Total energy: -167.773681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.773681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.187492 (E_RNA)
where:
Base-Base interactions energy: -81.465
where: short stacking energy: -35.131
Base-Backbone interact. energy: -1.162
local terms energy: -101.632732
where:
bonds (distance) C4'-P energy: -33.424
bonds (distance) P-C4' energy: -30.453
flat angles C4'-P-C4' energy: -25.742
flat angles P-C4'-P energy: -10.920
tors. eta vs tors. theta energy: -1.092
Dist. restrs. and SS energy: 16.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 10
=====================================
Write number: 22
Temperature: 1.300000
Total energy: -164.263877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.263877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.567947 (E_RNA)
where:
Base-Base interactions energy: -70.173
where: short stacking energy: -35.767
Base-Backbone interact. energy: 0.269
local terms energy: -111.663406
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -34.221
flat angles C4'-P-C4' energy: -30.170
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -3.653
Dist. restrs. and SS energy: 17.304 (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: 22
Temperature: 1.350000
Total energy: -131.242823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.242823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.717284 (E_RNA)
where:
Base-Base interactions energy: -52.068
where: short stacking energy: -35.214
Base-Backbone interact. energy: -0.941
local terms energy: -91.709213
where:
bonds (distance) C4'-P energy: -26.044
bonds (distance) P-C4' energy: -25.799
flat angles C4'-P-C4' energy: -20.245
flat angles P-C4'-P energy: -13.547
tors. eta vs tors. theta energy: -6.074
Dist. restrs. and SS energy: 13.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 23
Temperature: 0.900000
Total energy: -512.643244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.643244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.197391 (E_RNA)
where:
Base-Base interactions energy: -355.268
where: short stacking energy: -154.273
Base-Backbone interact. energy: -1.092
local terms energy: -168.838177
where:
bonds (distance) C4'-P energy: -31.197
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -35.047
flat angles P-C4'-P energy: -27.788
tors. eta vs tors. theta energy: -45.036
Dist. restrs. and SS energy: 12.554 (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: 5
=====================================
Write number: 23
Temperature: 0.950000
Total energy: -481.724514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.724514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.891916 (E_RNA)
where:
Base-Base interactions energy: -334.063
where: short stacking energy: -143.905
Base-Backbone interact. energy: 1.581
local terms energy: -156.410126
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -36.136
flat angles C4'-P-C4' energy: -37.053
flat angles P-C4'-P energy: -18.614
tors. eta vs tors. theta energy: -41.013
Dist. restrs. and SS energy: 7.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 23
Temperature: 1.000000
Total energy: -463.605224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.605224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.197285 (E_RNA)
where:
Base-Base interactions energy: -309.955
where: short stacking energy: -141.287
Base-Backbone interact. energy: -1.210
local terms energy: -165.032827
where:
bonds (distance) C4'-P energy: -27.572
bonds (distance) P-C4' energy: -29.524
flat angles C4'-P-C4' energy: -35.066
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -48.633
Dist. restrs. and SS energy: 12.592 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 23
Temperature: 1.050000
Total energy: -444.271659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.271659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.851509 (E_RNA)
where:
Base-Base interactions energy: -288.025
where: short stacking energy: -139.851
Base-Backbone interact. energy: 2.491
local terms energy: -169.317897
where:
bonds (distance) C4'-P energy: -31.984
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -37.055
flat angles P-C4'-P energy: -26.158
tors. eta vs tors. theta energy: -41.529
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: 5, replica: 2
=====================================
Write number: 23
Temperature: 1.100000
Total energy: -369.198745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.198745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.448459 (E_RNA)
where:
Base-Base interactions energy: -218.945
where: short stacking energy: -102.099
Base-Backbone interact. energy: -0.655
local terms energy: -154.849065
where:
bonds (distance) C4'-P energy: -26.451
bonds (distance) P-C4' energy: -36.913
flat angles C4'-P-C4' energy: -37.225
flat angles P-C4'-P energy: -27.650
tors. eta vs tors. theta energy: -26.611
Dist. restrs. and SS energy: 5.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 23
Temperature: 1.150000
Total energy: -313.315055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.315055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.481108 (E_RNA)
where:
Base-Base interactions energy: -199.887
where: short stacking energy: -97.485
Base-Backbone interact. energy: -1.085
local terms energy: -123.509650
where:
bonds (distance) C4'-P energy: -28.414
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -28.260
flat angles P-C4'-P energy: -8.850
tors. eta vs tors. theta energy: -29.141
Dist. restrs. and SS energy: 11.166 (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: 23
Temperature: 1.200000
Total energy: -338.936367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.936367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.032332 (E_RNA)
where:
Base-Base interactions energy: -219.767
where: short stacking energy: -86.662
Base-Backbone interact. energy: 0.195
local terms energy: -135.461257
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -34.898
flat angles C4'-P-C4' energy: -25.745
flat angles P-C4'-P energy: -21.825
tors. eta vs tors. theta energy: -24.049
Dist. restrs. and SS energy: 16.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 23
Temperature: 1.250000
Total energy: -172.741871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.741871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.532143 (E_RNA)
where:
Base-Base interactions energy: -81.646
where: short stacking energy: -47.773
Base-Backbone interact. energy: -2.123
local terms energy: -100.763681
where:
bonds (distance) C4'-P energy: -26.473
bonds (distance) P-C4' energy: -32.887
flat angles C4'-P-C4' energy: -27.698
flat angles P-C4'-P energy: -18.223
tors. eta vs tors. theta energy: 4.518
Dist. restrs. and SS energy: 11.790 (S_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: 23
Temperature: 1.300000
Total energy: -177.594861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.594861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.297866 (E_RNA)
where:
Base-Base interactions energy: -83.867
where: short stacking energy: -48.472
Base-Backbone interact. energy: 0.192
local terms energy: -106.622925
where:
bonds (distance) C4'-P energy: -29.637
bonds (distance) P-C4' energy: -28.196
flat angles C4'-P-C4' energy: -28.904
flat angles P-C4'-P energy: -11.124
tors. eta vs tors. theta energy: -8.761
Dist. restrs. and SS energy: 12.703 (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: 8
=====================================
Write number: 23
Temperature: 1.350000
Total energy: -138.014250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.014250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.811335 (E_RNA)
where:
Base-Base interactions energy: -50.363
where: short stacking energy: -29.186
Base-Backbone interact. energy: 0.570
local terms energy: -98.018458
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -32.228
flat angles C4'-P-C4' energy: -25.221
flat angles P-C4'-P energy: -13.902
tors. eta vs tors. theta energy: 1.097
Dist. restrs. and SS energy: 9.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 24
Temperature: 0.900000
Total energy: -507.168080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.168080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.494554 (E_RNA)
where:
Base-Base interactions energy: -354.395
where: short stacking energy: -152.612
Base-Backbone interact. energy: -1.463
local terms energy: -163.636333
where:
bonds (distance) C4'-P energy: -29.676
bonds (distance) P-C4' energy: -32.043
flat angles C4'-P-C4' energy: -37.843
flat angles P-C4'-P energy: -23.442
tors. eta vs tors. theta energy: -40.632
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: 2, replica: 5
=====================================
Write number: 24
Temperature: 0.950000
Total energy: -470.393142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.393142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.218632 (E_RNA)
where:
Base-Base interactions energy: -321.465
where: short stacking energy: -135.797
Base-Backbone interact. energy: -1.298
local terms energy: -158.455232
where:
bonds (distance) C4'-P energy: -26.319
bonds (distance) P-C4' energy: -33.929
flat angles C4'-P-C4' energy: -33.445
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -40.399
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: 3, replica: 3
=====================================
Write number: 24
Temperature: 1.000000
Total energy: -483.151532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.151532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.095660 (E_RNA)
where:
Base-Base interactions energy: -320.950
where: short stacking energy: -141.626
Base-Backbone interact. energy: -0.372
local terms energy: -169.773458
where:
bonds (distance) C4'-P energy: -36.766
bonds (distance) P-C4' energy: -26.351
flat angles C4'-P-C4' energy: -32.802
flat angles P-C4'-P energy: -26.742
tors. eta vs tors. theta energy: -47.112
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: 4, replica: 1
=====================================
Write number: 24
Temperature: 1.050000
Total energy: -425.320368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.320368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.832279 (E_RNA)
where:
Base-Base interactions energy: -274.504
where: short stacking energy: -138.322
Base-Backbone interact. energy: -0.746
local terms energy: -160.582094
where:
bonds (distance) C4'-P energy: -33.458
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -35.082
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -39.896
Dist. restrs. and SS energy: 10.512 (S_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: 24
Temperature: 1.100000
Total energy: -357.307659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.307659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.666591 (E_RNA)
where:
Base-Base interactions energy: -212.950
where: short stacking energy: -107.439
Base-Backbone interact. energy: 0.888
local terms energy: -159.604602
where:
bonds (distance) C4'-P energy: -37.323
bonds (distance) P-C4' energy: -37.234
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -31.253
Dist. restrs. and SS energy: 14.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 24
Temperature: 1.150000
Total energy: -306.526471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.526471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.822231 (E_RNA)
where:
Base-Base interactions energy: -193.924
where: short stacking energy: -91.136
Base-Backbone interact. energy: -0.629
local terms energy: -126.269520
where:
bonds (distance) C4'-P energy: -27.545
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -33.408
flat angles P-C4'-P energy: -11.690
tors. eta vs tors. theta energy: -20.722
Dist. restrs. and SS energy: 14.296 (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: 4
=====================================
Write number: 24
Temperature: 1.200000
Total energy: -281.947557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.947557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.151426 (E_RNA)
where:
Base-Base interactions energy: -168.895
where: short stacking energy: -95.465
Base-Backbone interact. energy: -1.179
local terms energy: -129.077314
where:
bonds (distance) C4'-P energy: -36.713
bonds (distance) P-C4' energy: -22.462
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -11.864
tors. eta vs tors. theta energy: -26.134
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: 8, replica: 10
=====================================
Write number: 24
Temperature: 1.250000
Total energy: -179.478660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.478660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.622154 (E_RNA)
where:
Base-Base interactions energy: -81.901
where: short stacking energy: -54.198
Base-Backbone interact. energy: -0.002
local terms energy: -112.719498
where:
bonds (distance) C4'-P energy: -26.303
bonds (distance) P-C4' energy: -36.641
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -18.106
tors. eta vs tors. theta energy: -4.915
Dist. restrs. and SS energy: 15.143 (S_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: -147.648726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.648726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.358829 (E_RNA)
where:
Base-Base interactions energy: -70.799
where: short stacking energy: -32.099
Base-Backbone interact. energy: -1.493
local terms energy: -92.702740
where:
bonds (distance) C4'-P energy: -24.134
bonds (distance) P-C4' energy: -27.043
flat angles C4'-P-C4' energy: -27.014
flat angles P-C4'-P energy: -12.358
tors. eta vs tors. theta energy: -2.153
Dist. restrs. and SS energy: 16.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 24
Temperature: 1.350000
Total energy: -137.148453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.148453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.089354 (E_RNA)
where:
Base-Base interactions energy: -60.988
where: short stacking energy: -48.411
Base-Backbone interact. energy: -0.911
local terms energy: -90.190834
where:
bonds (distance) C4'-P energy: -27.879
bonds (distance) P-C4' energy: -26.172
flat angles C4'-P-C4' energy: -26.719
flat angles P-C4'-P energy: -8.279
tors. eta vs tors. theta energy: -1.141
Dist. restrs. and SS energy: 14.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 25
Temperature: 0.900000
Total energy: -486.520036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.520036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.462841 (E_RNA)
where:
Base-Base interactions energy: -335.702
where: short stacking energy: -150.921
Base-Backbone interact. energy: 3.246
local terms energy: -166.182397
where:
bonds (distance) C4'-P energy: -32.493
bonds (distance) P-C4' energy: -30.402
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -43.875
Dist. restrs. and SS energy: 11.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 25
Temperature: 0.950000
Total energy: -462.742221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.742221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.618325 (E_RNA)
where:
Base-Base interactions energy: -315.466
where: short stacking energy: -122.500
Base-Backbone interact. energy: -1.228
local terms energy: -157.924516
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -37.309
flat angles P-C4'-P energy: -23.714
tors. eta vs tors. theta energy: -40.416
Dist. restrs. and SS energy: 11.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 25
Temperature: 1.000000
Total energy: -468.388720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.388720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.559438 (E_RNA)
where:
Base-Base interactions energy: -310.664
where: short stacking energy: -149.973
Base-Backbone interact. energy: 0.680
local terms energy: -167.575930
where:
bonds (distance) C4'-P energy: -31.442
bonds (distance) P-C4' energy: -28.709
flat angles C4'-P-C4' energy: -35.302
flat angles P-C4'-P energy: -23.925
tors. eta vs tors. theta energy: -48.197
Dist. restrs. and SS energy: 9.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 25
Temperature: 1.050000
Total energy: -429.103833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.103833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.285759 (E_RNA)
where:
Base-Base interactions energy: -282.349
where: short stacking energy: -127.736
Base-Backbone interact. energy: -0.903
local terms energy: -156.034241
where:
bonds (distance) C4'-P energy: -23.228
bonds (distance) P-C4' energy: -32.309
flat angles C4'-P-C4' energy: -32.211
flat angles P-C4'-P energy: -25.133
tors. eta vs tors. theta energy: -43.153
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: 5, replica: 2
=====================================
Write number: 25
Temperature: 1.100000
Total energy: -351.474003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.474003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.210348 (E_RNA)
where:
Base-Base interactions energy: -213.184
where: short stacking energy: -103.063
Base-Backbone interact. energy: -0.728
local terms energy: -144.298335
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -37.452
flat angles C4'-P-C4' energy: -31.714
flat angles P-C4'-P energy: -14.737
tors. eta vs tors. theta energy: -31.140
Dist. restrs. and SS energy: 6.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 25
Temperature: 1.150000
Total energy: -325.907838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.907838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.853743 (E_RNA)
where:
Base-Base interactions energy: -208.849
where: short stacking energy: -100.104
Base-Backbone interact. energy: 2.960
local terms energy: -129.964760
where:
bonds (distance) C4'-P energy: -24.926
bonds (distance) P-C4' energy: -31.688
flat angles C4'-P-C4' energy: -20.130
flat angles P-C4'-P energy: -24.426
tors. eta vs tors. theta energy: -28.795
Dist. restrs. and SS energy: 9.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 25
Temperature: 1.200000
Total energy: -280.053193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.053193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.479137 (E_RNA)
where:
Base-Base interactions energy: -159.927
where: short stacking energy: -69.613
Base-Backbone interact. energy: -0.331
local terms energy: -130.221504
where:
bonds (distance) C4'-P energy: -28.603
bonds (distance) P-C4' energy: -34.727
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -16.613
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: 8, replica: 8
=====================================
Write number: 25
Temperature: 1.250000
Total energy: -181.881621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.881621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.766588 (E_RNA)
where:
Base-Base interactions energy: -97.354
where: short stacking energy: -64.868
Base-Backbone interact. energy: 1.523
local terms energy: -101.531353
where:
bonds (distance) C4'-P energy: -25.622
bonds (distance) P-C4' energy: -32.396
flat angles C4'-P-C4' energy: -23.493
flat angles P-C4'-P energy: -13.915
tors. eta vs tors. theta energy: -6.105
Dist. restrs. and SS energy: 14.885 (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: 10
=====================================
Write number: 25
Temperature: 1.300000
Total energy: -193.691731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.691731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.859981 (E_RNA)
where:
Base-Base interactions energy: -107.539
where: short stacking energy: -59.470
Base-Backbone interact. energy: -0.819
local terms energy: -99.502598
where:
bonds (distance) C4'-P energy: -27.351
bonds (distance) P-C4' energy: -24.099
flat angles C4'-P-C4' energy: -26.451
flat angles P-C4'-P energy: -19.182
tors. eta vs tors. theta energy: -2.419
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: 10, replica: 6
=====================================
Write number: 25
Temperature: 1.350000
Total energy: -153.241638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.241638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.178471 (E_RNA)
where:
Base-Base interactions energy: -75.337
where: short stacking energy: -38.392
Base-Backbone interact. energy: -1.099
local terms energy: -97.742040
where:
bonds (distance) C4'-P energy: -29.364
bonds (distance) P-C4' energy: -35.771
flat angles C4'-P-C4' energy: -27.083
flat angles P-C4'-P energy: -13.882
tors. eta vs tors. theta energy: 8.358
Dist. restrs. and SS energy: 20.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 26
Temperature: 0.900000
Total energy: -505.582756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.582756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.977042 (E_RNA)
where:
Base-Base interactions energy: -358.626
where: short stacking energy: -159.059
Base-Backbone interact. energy: -0.874
local terms energy: -155.477370
where:
bonds (distance) C4'-P energy: -25.610
bonds (distance) P-C4' energy: -33.894
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -21.787
tors. eta vs tors. theta energy: -39.165
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: 2, replica: 5
=====================================
Write number: 26
Temperature: 0.950000
Total energy: -441.552824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.552824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.231021 (E_RNA)
where:
Base-Base interactions energy: -290.347
where: short stacking energy: -128.099
Base-Backbone interact. energy: -0.348
local terms energy: -161.536159
where:
bonds (distance) C4'-P energy: -36.529
bonds (distance) P-C4' energy: -34.551
flat angles C4'-P-C4' energy: -27.067
flat angles P-C4'-P energy: -28.317
tors. eta vs tors. theta energy: -35.073
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: 3, replica: 3
=====================================
Write number: 26
Temperature: 1.000000
Total energy: -429.287816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.287816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.279576 (E_RNA)
where:
Base-Base interactions energy: -282.490
where: short stacking energy: -131.807
Base-Backbone interact. energy: -0.278
local terms energy: -156.511648
where:
bonds (distance) C4'-P energy: -27.396
bonds (distance) P-C4' energy: -33.581
flat angles C4'-P-C4' energy: -31.582
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -40.948
Dist. restrs. and SS energy: 9.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 26
Temperature: 1.050000
Total energy: -439.835547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.835547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.140487 (E_RNA)
where:
Base-Base interactions energy: -291.384
where: short stacking energy: -133.894
Base-Backbone interact. energy: -0.593
local terms energy: -158.163173
where:
bonds (distance) C4'-P energy: -34.163
bonds (distance) P-C4' energy: -22.979
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -22.284
tors. eta vs tors. theta energy: -45.633
Dist. restrs. and SS energy: 10.305 (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: 2
=====================================
Write number: 26
Temperature: 1.100000
Total energy: -393.372020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.372020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.483994 (E_RNA)
where:
Base-Base interactions energy: -248.242
where: short stacking energy: -112.862
Base-Backbone interact. energy: -0.926
local terms energy: -152.316261
where:
bonds (distance) C4'-P energy: -33.530
bonds (distance) P-C4' energy: -30.909
flat angles C4'-P-C4' energy: -33.184
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -31.994
Dist. restrs. and SS energy: 8.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 26
Temperature: 1.150000
Total energy: -335.656412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.656412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.191902 (E_RNA)
where:
Base-Base interactions energy: -210.051
where: short stacking energy: -86.221
Base-Backbone interact. energy: -0.809
local terms energy: -140.331726
where:
bonds (distance) C4'-P energy: -31.476
bonds (distance) P-C4' energy: -36.472
flat angles C4'-P-C4' energy: -23.027
flat angles P-C4'-P energy: -24.676
tors. eta vs tors. theta energy: -24.680
Dist. restrs. and SS energy: 15.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 26
Temperature: 1.200000
Total energy: -237.226028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.226028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.264603 (E_RNA)
where:
Base-Base interactions energy: -145.317
where: short stacking energy: -68.710
Base-Backbone interact. energy: -1.435
local terms energy: -105.512925
where:
bonds (distance) C4'-P energy: -25.141
bonds (distance) P-C4' energy: -30.912
flat angles C4'-P-C4' energy: -25.118
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -3.726
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: 8, replica: 8
=====================================
Write number: 26
Temperature: 1.250000
Total energy: -195.737890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.737890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.650880 (E_RNA)
where:
Base-Base interactions energy: -108.703
where: short stacking energy: -58.681
Base-Backbone interact. energy: -0.950
local terms energy: -101.998359
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -32.217
flat angles C4'-P-C4' energy: -28.228
flat angles P-C4'-P energy: -15.034
tors. eta vs tors. theta energy: 1.166
Dist. restrs. and SS energy: 15.913 (S_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: 26
Temperature: 1.300000
Total energy: -194.774955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.774955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.324550 (E_RNA)
where:
Base-Base interactions energy: -108.010
where: short stacking energy: -54.257
Base-Backbone interact. energy: 0.050
local terms energy: -101.364668
where:
bonds (distance) C4'-P energy: -29.175
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -19.532
flat angles P-C4'-P energy: -16.096
tors. eta vs tors. theta energy: -7.289
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: 10, replica: 6
=====================================
Write number: 26
Temperature: 1.350000
Total energy: -170.257380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.257380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.856797 (E_RNA)
where:
Base-Base interactions energy: -100.191
where: short stacking energy: -47.688
Base-Backbone interact. energy: -0.669
local terms energy: -89.996749
where:
bonds (distance) C4'-P energy: -30.791
bonds (distance) P-C4' energy: -20.156
flat angles C4'-P-C4' energy: -26.227
flat angles P-C4'-P energy: -14.298
tors. eta vs tors. theta energy: 1.475
Dist. restrs. and SS energy: 20.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 27
Temperature: 0.900000
Total energy: -491.503715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.503715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.877514 (E_RNA)
where:
Base-Base interactions energy: -338.663
where: short stacking energy: -140.944
Base-Backbone interact. energy: -0.866
local terms energy: -163.348341
where:
bonds (distance) C4'-P energy: -27.297
bonds (distance) P-C4' energy: -35.226
flat angles C4'-P-C4' energy: -37.001
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -41.090
Dist. restrs. and SS energy: 11.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 27
Temperature: 0.950000
Total energy: -449.136851 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.136851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.429210 (E_RNA)
where:
Base-Base interactions energy: -297.938
where: short stacking energy: -127.304
Base-Backbone interact. energy: 0.305
local terms energy: -160.796281
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -28.891
tors. eta vs tors. theta energy: -38.258
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: 3, replica: 3
=====================================
Write number: 27
Temperature: 1.000000
Total energy: -425.081862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.081862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.273099 (E_RNA)
where:
Base-Base interactions energy: -284.802
where: short stacking energy: -127.976
Base-Backbone interact. energy: -0.418
local terms energy: -147.053208
where:
bonds (distance) C4'-P energy: -26.332
bonds (distance) P-C4' energy: -29.958
flat angles C4'-P-C4' energy: -28.800
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -42.973
Dist. restrs. and SS energy: 7.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 27
Temperature: 1.050000
Total energy: -444.345324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.345324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.177716 (E_RNA)
where:
Base-Base interactions energy: -301.545
where: short stacking energy: -130.352
Base-Backbone interact. energy: -0.546
local terms energy: -153.085937
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -34.717
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -16.918
tors. eta vs tors. theta energy: -40.378
Dist. restrs. and SS energy: 10.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 27
Temperature: 1.100000
Total energy: -392.448627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.448627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.405459 (E_RNA)
where:
Base-Base interactions energy: -258.378
where: short stacking energy: -106.814
Base-Backbone interact. energy: -0.779
local terms energy: -145.248223
where:
bonds (distance) C4'-P energy: -18.978
bonds (distance) P-C4' energy: -34.930
flat angles C4'-P-C4' energy: -32.968
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -36.174
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: 6, replica: 4
=====================================
Write number: 27
Temperature: 1.150000
Total energy: -323.374309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.374309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.069022 (E_RNA)
where:
Base-Base interactions energy: -211.229
where: short stacking energy: -92.902
Base-Backbone interact. energy: -0.573
local terms energy: -130.267676
where:
bonds (distance) C4'-P energy: -26.896
bonds (distance) P-C4' energy: -28.418
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -16.769
tors. eta vs tors. theta energy: -27.794
Dist. restrs. and SS energy: 18.695 (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: 7
=====================================
Write number: 27
Temperature: 1.200000
Total energy: -246.894214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.894214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.910205 (E_RNA)
where:
Base-Base interactions energy: -153.549
where: short stacking energy: -69.726
Base-Backbone interact. energy: 2.797
local terms energy: -110.158059
where:
bonds (distance) C4'-P energy: -25.621
bonds (distance) P-C4' energy: -28.137
flat angles C4'-P-C4' energy: -24.571
flat angles P-C4'-P energy: -17.297
tors. eta vs tors. theta energy: -14.532
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: 8, replica: 8
=====================================
Write number: 27
Temperature: 1.250000
Total energy: -207.443513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.443513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.511693 (E_RNA)
where:
Base-Base interactions energy: -92.326
where: short stacking energy: -49.234
Base-Backbone interact. energy: -0.497
local terms energy: -128.688886
where:
bonds (distance) C4'-P energy: -38.334
bonds (distance) P-C4' energy: -31.224
flat angles C4'-P-C4' energy: -38.535
flat angles P-C4'-P energy: -12.956
tors. eta vs tors. theta energy: -7.641
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: 10
=====================================
Write number: 27
Temperature: 1.300000
Total energy: -147.328839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.328839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.089822 (E_RNA)
where:
Base-Base interactions energy: -62.194
where: short stacking energy: -56.401
Base-Backbone interact. energy: -0.370
local terms energy: -107.525524
where:
bonds (distance) C4'-P energy: -25.234
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -22.871
flat angles P-C4'-P energy: -23.372
tors. eta vs tors. theta energy: -5.092
Dist. restrs. and SS energy: 22.761 (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: 6
=====================================
Write number: 27
Temperature: 1.350000
Total energy: -146.554813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.554813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.588676 (E_RNA)
where:
Base-Base interactions energy: -66.942
where: short stacking energy: -50.031
Base-Backbone interact. energy: -0.421
local terms energy: -94.226154
where:
bonds (distance) C4'-P energy: -26.128
bonds (distance) P-C4' energy: -28.574
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -8.614
tors. eta vs tors. theta energy: 3.267
Dist. restrs. and SS energy: 15.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 28
Temperature: 0.900000
Total energy: -504.072699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.072699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.756546 (E_RNA)
where:
Base-Base interactions energy: -349.095
where: short stacking energy: -147.952
Base-Backbone interact. energy: -1.092
local terms energy: -165.570315
where:
bonds (distance) C4'-P energy: -33.380
bonds (distance) P-C4' energy: -29.119
flat angles C4'-P-C4' energy: -36.437
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -44.446
Dist. restrs. and SS energy: 11.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 28
Temperature: 0.950000
Total energy: -448.638612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.638612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.473847 (E_RNA)
where:
Base-Base interactions energy: -297.746
where: short stacking energy: -114.949
Base-Backbone interact. energy: 0.257
local terms energy: -159.985285
where:
bonds (distance) C4'-P energy: -32.243
bonds (distance) P-C4' energy: -33.265
flat angles C4'-P-C4' energy: -37.242
flat angles P-C4'-P energy: -20.955
tors. eta vs tors. theta energy: -36.280
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: 3, replica: 3
=====================================
Write number: 28
Temperature: 1.000000
Total energy: -464.521128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.521128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.017905 (E_RNA)
where:
Base-Base interactions energy: -301.336
where: short stacking energy: -141.855
Base-Backbone interact. energy: -0.985
local terms energy: -170.696880
where:
bonds (distance) C4'-P energy: -35.989
bonds (distance) P-C4' energy: -28.806
flat angles C4'-P-C4' energy: -34.359
flat angles P-C4'-P energy: -26.052
tors. eta vs tors. theta energy: -45.491
Dist. restrs. and SS energy: 8.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 28
Temperature: 1.050000
Total energy: -386.322903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.322903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.573574 (E_RNA)
where:
Base-Base interactions energy: -244.676
where: short stacking energy: -101.027
Base-Backbone interact. energy: -1.259
local terms energy: -149.638349
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -32.755
flat angles C4'-P-C4' energy: -27.386
flat angles P-C4'-P energy: -19.721
tors. eta vs tors. theta energy: -34.997
Dist. restrs. and SS energy: 9.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 28
Temperature: 1.100000
Total energy: -330.291880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.291880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.627842 (E_RNA)
where:
Base-Base interactions energy: -216.500
where: short stacking energy: -106.829
Base-Backbone interact. energy: 0.423
local terms energy: -131.786762
where:
bonds (distance) C4'-P energy: -25.383
bonds (distance) P-C4' energy: -24.988
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -32.741
Dist. restrs. and SS energy: 16.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.236 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 28
Temperature: 1.150000
Total energy: -341.938669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.938669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.287925 (E_RNA)
where:
Base-Base interactions energy: -209.533
where: short stacking energy: -101.594
Base-Backbone interact. energy: -0.495
local terms energy: -140.260467
where:
bonds (distance) C4'-P energy: -27.547
bonds (distance) P-C4' energy: -41.637
flat angles C4'-P-C4' energy: -29.738
flat angles P-C4'-P energy: -11.296
tors. eta vs tors. theta energy: -30.043
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: 7, replica: 7
=====================================
Write number: 28
Temperature: 1.200000
Total energy: -252.792869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.792869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.827617 (E_RNA)
where:
Base-Base interactions energy: -147.467
where: short stacking energy: -73.520
Base-Backbone interact. energy: -1.546
local terms energy: -118.815355
where:
bonds (distance) C4'-P energy: -35.379
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -21.902
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -10.766
Dist. restrs. and SS energy: 15.035 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 28
Temperature: 1.250000
Total energy: -181.507313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.507313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.109555 (E_RNA)
where:
Base-Base interactions energy: -99.459
where: short stacking energy: -43.818
Base-Backbone interact. energy: 3.626
local terms energy: -97.276426
where:
bonds (distance) C4'-P energy: -31.261
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -20.766
flat angles P-C4'-P energy: -15.615
tors. eta vs tors. theta energy: -0.380
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: 9, replica: 6
=====================================
Write number: 28
Temperature: 1.300000
Total energy: -169.154418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.154418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.351630 (E_RNA)
where:
Base-Base interactions energy: -69.398
where: short stacking energy: -34.658
Base-Backbone interact. energy: -1.024
local terms energy: -110.929806
where:
bonds (distance) C4'-P energy: -31.121
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -32.065
flat angles P-C4'-P energy: -17.800
tors. eta vs tors. theta energy: 1.379
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: 10, replica: 10
=====================================
Write number: 28
Temperature: 1.350000
Total energy: -133.244657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.244657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.389517 (E_RNA)
where:
Base-Base interactions energy: -50.500
where: short stacking energy: -26.145
Base-Backbone interact. energy: -0.638
local terms energy: -98.251292
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -28.346
flat angles C4'-P-C4' energy: -33.341
flat angles P-C4'-P energy: -14.546
tors. eta vs tors. theta energy: 10.586
Dist. restrs. and SS energy: 16.145 (S_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: 29
Temperature: 0.900000
Total energy: -480.868221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.868221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.934029 (E_RNA)
where:
Base-Base interactions energy: -326.436
where: short stacking energy: -138.952
Base-Backbone interact. energy: -1.701
local terms energy: -160.797033
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -34.866
flat angles C4'-P-C4' energy: -36.043
flat angles P-C4'-P energy: -20.886
tors. eta vs tors. theta energy: -42.037
Dist. restrs. and SS energy: 8.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 29
Temperature: 0.950000
Total energy: -465.202639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.202639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.752533 (E_RNA)
where:
Base-Base interactions energy: -308.463
where: short stacking energy: -139.172
Base-Backbone interact. energy: 0.246
local terms energy: -165.535662
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -33.666
flat angles C4'-P-C4' energy: -37.027
flat angles P-C4'-P energy: -22.937
tors. eta vs tors. theta energy: -42.316
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: 5
=====================================
Write number: 29
Temperature: 1.000000
Total energy: -439.983175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.983175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.384622 (E_RNA)
where:
Base-Base interactions energy: -287.651
where: short stacking energy: -129.618
Base-Backbone interact. energy: 0.601
local terms energy: -161.334787
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -24.737
tors. eta vs tors. theta energy: -46.016
Dist. restrs. and SS energy: 8.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 29
Temperature: 1.050000
Total energy: -400.785146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.785146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.440271 (E_RNA)
where:
Base-Base interactions energy: -267.231
where: short stacking energy: -123.130
Base-Backbone interact. energy: 0.100
local terms energy: -148.308938
where:
bonds (distance) C4'-P energy: -23.661
bonds (distance) P-C4' energy: -28.834
flat angles C4'-P-C4' energy: -36.972
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -36.603
Dist. restrs. and SS energy: 14.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 29
Temperature: 1.100000
Total energy: -382.975805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.975805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.309964 (E_RNA)
where:
Base-Base interactions energy: -247.158
where: short stacking energy: -99.491
Base-Backbone interact. energy: -0.817
local terms energy: -145.334545
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -37.249
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -18.144
tors. eta vs tors. theta energy: -32.303
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: 6, replica: 2
=====================================
Write number: 29
Temperature: 1.150000
Total energy: -345.183378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.183378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.575020 (E_RNA)
where:
Base-Base interactions energy: -224.007
where: short stacking energy: -103.435
Base-Backbone interact. energy: -1.759
local terms energy: -127.809278
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -29.487
flat angles C4'-P-C4' energy: -27.034
flat angles P-C4'-P energy: -13.535
tors. eta vs tors. theta energy: -29.927
Dist. restrs. and SS energy: 8.392 (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: 7
=====================================
Write number: 29
Temperature: 1.200000
Total energy: -215.909624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.909624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.502886 (E_RNA)
where:
Base-Base interactions energy: -129.641
where: short stacking energy: -59.868
Base-Backbone interact. energy: -0.697
local terms energy: -100.165133
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -32.448
flat angles C4'-P-C4' energy: -23.826
flat angles P-C4'-P energy: -12.413
tors. eta vs tors. theta energy: -6.602
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: 8, replica: 8
=====================================
Write number: 29
Temperature: 1.250000
Total energy: -190.042959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.042959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.199004 (E_RNA)
where:
Base-Base interactions energy: -92.965
where: short stacking energy: -72.408
Base-Backbone interact. energy: -0.222
local terms energy: -107.012130
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -25.910
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -10.626
tors. eta vs tors. theta energy: -11.138
Dist. restrs. and SS energy: 10.156 (S_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: 29
Temperature: 1.300000
Total energy: -164.980943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.980943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.865863 (E_RNA)
where:
Base-Base interactions energy: -60.281
where: short stacking energy: -36.778
Base-Backbone interact. energy: -0.224
local terms energy: -113.361365
where:
bonds (distance) C4'-P energy: -30.423
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -27.043
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -3.751
Dist. restrs. and SS energy: 8.885 (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: 10
=====================================
Write number: 29
Temperature: 1.350000
Total energy: -141.368435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.368435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.400013 (E_RNA)
where:
Base-Base interactions energy: -77.892
where: short stacking energy: -46.420
Base-Backbone interact. energy: -0.718
local terms energy: -83.790313
where:
bonds (distance) C4'-P energy: -9.492
bonds (distance) P-C4' energy: -29.181
flat angles C4'-P-C4' energy: -35.108
flat angles P-C4'-P energy: -18.065
tors. eta vs tors. theta energy: 8.057
Dist. restrs. and SS energy: 21.032 (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: 9
=====================================
Write number: 30
Temperature: 0.900000
Total energy: -495.845991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.845991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.610800 (E_RNA)
where:
Base-Base interactions energy: -337.535
where: short stacking energy: -150.296
Base-Backbone interact. energy: -1.555
local terms energy: -167.521511
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -36.130
flat angles C4'-P-C4' energy: -38.552
flat angles P-C4'-P energy: -18.706
tors. eta vs tors. theta energy: -43.555
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: 2, replica: 3
=====================================
Write number: 30
Temperature: 0.950000
Total energy: -480.337690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.337690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.823326 (E_RNA)
where:
Base-Base interactions energy: -315.584
where: short stacking energy: -149.956
Base-Backbone interact. energy: -3.164
local terms energy: -172.209235
where:
bonds (distance) C4'-P energy: -28.429
bonds (distance) P-C4' energy: -37.535
flat angles C4'-P-C4' energy: -35.204
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -46.691
Dist. restrs. and SS energy: 9.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.134 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 30
Temperature: 1.000000
Total energy: -430.278113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.278113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.684544 (E_RNA)
where:
Base-Base interactions energy: -280.641
where: short stacking energy: -132.187
Base-Backbone interact. energy: -0.551
local terms energy: -161.492111
where:
bonds (distance) C4'-P energy: -36.155
bonds (distance) P-C4' energy: -36.030
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -18.963
tors. eta vs tors. theta energy: -42.730
Dist. restrs. and SS energy: 12.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 30
Temperature: 1.050000
Total energy: -392.943790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.943790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.141704 (E_RNA)
where:
Base-Base interactions energy: -260.990
where: short stacking energy: -119.289
Base-Backbone interact. energy: -0.880
local terms energy: -151.779636
where:
bonds (distance) C4'-P energy: -31.856
bonds (distance) P-C4' energy: -34.788
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -26.277
tors. eta vs tors. theta energy: -31.601
Dist. restrs. and SS energy: 16.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.508 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 30
Temperature: 1.100000
Total energy: -400.527900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.527900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.941901 (E_RNA)
where:
Base-Base interactions energy: -255.693
where: short stacking energy: -127.491
Base-Backbone interact. energy: -0.173
local terms energy: -153.075188
where:
bonds (distance) C4'-P energy: -34.745
bonds (distance) P-C4' energy: -28.543
flat angles C4'-P-C4' energy: -32.414
flat angles P-C4'-P energy: -19.563
tors. eta vs tors. theta energy: -37.810
Dist. restrs. and SS energy: 8.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 30
Temperature: 1.150000
Total energy: -333.575014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.575014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.820955 (E_RNA)
where:
Base-Base interactions energy: -217.460
where: short stacking energy: -90.304
Base-Backbone interact. energy: 1.024
local terms energy: -126.385279
where:
bonds (distance) C4'-P energy: -38.320
bonds (distance) P-C4' energy: -32.360
flat angles C4'-P-C4' energy: -24.952
flat angles P-C4'-P energy: -11.199
tors. eta vs tors. theta energy: -19.555
Dist. restrs. and SS energy: 9.246 (S_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: 30
Temperature: 1.200000
Total energy: -231.879262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.879262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.421521 (E_RNA)
where:
Base-Base interactions energy: -136.615
where: short stacking energy: -66.286
Base-Backbone interact. energy: -0.294
local terms energy: -109.512950
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -29.037
flat angles C4'-P-C4' energy: -24.080
flat angles P-C4'-P energy: -21.247
tors. eta vs tors. theta energy: -4.465
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: 8, replica: 8
=====================================
Write number: 30
Temperature: 1.250000
Total energy: -233.171227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.171227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.238752 (E_RNA)
where:
Base-Base interactions energy: -135.357
where: short stacking energy: -66.129
Base-Backbone interact. energy: 0.502
local terms energy: -114.383307
where:
bonds (distance) C4'-P energy: -29.477
bonds (distance) P-C4' energy: -31.847
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -4.948
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: 10
=====================================
Write number: 30
Temperature: 1.300000
Total energy: -211.020173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.020173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.011344 (E_RNA)
where:
Base-Base interactions energy: -126.646
where: short stacking energy: -51.641
Base-Backbone interact. energy: 2.357
local terms energy: -99.722988
where:
bonds (distance) C4'-P energy: -27.519
bonds (distance) P-C4' energy: -29.474
flat angles C4'-P-C4' energy: -25.035
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: 0.604
Dist. restrs. and SS energy: 12.991 (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: 6
=====================================
Write number: 30
Temperature: 1.350000
Total energy: -137.261844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.261844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.029519 (E_RNA)
where:
Base-Base interactions energy: -62.589
where: short stacking energy: -57.672
Base-Backbone interact. energy: -0.549
local terms energy: -90.211162
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -20.460
flat angles P-C4'-P energy: -12.591
tors. eta vs tors. theta energy: -1.758
Dist. restrs. and SS energy: 14.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.320 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 31
Temperature: 0.900000
Total energy: -505.725074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.725074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.486444 (E_RNA)
where:
Base-Base interactions energy: -344.452
where: short stacking energy: -142.745
Base-Backbone interact. energy: -1.384
local terms energy: -171.650905
where:
bonds (distance) C4'-P energy: -34.130
bonds (distance) P-C4' energy: -39.244
flat angles C4'-P-C4' energy: -32.901
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -42.184
Dist. restrs. and SS energy: 11.761 (S_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: 31
Temperature: 0.950000
Total energy: -462.399967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.399967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.405088 (E_RNA)
where:
Base-Base interactions energy: -302.155
where: short stacking energy: -139.895
Base-Backbone interact. energy: -0.414
local terms energy: -166.835929
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -34.059
flat angles C4'-P-C4' energy: -38.429
flat angles P-C4'-P energy: -20.108
tors. eta vs tors. theta energy: -46.626
Dist. restrs. and SS energy: 7.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 31
Temperature: 1.000000
Total energy: -415.668868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.668868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.032477 (E_RNA)
where:
Base-Base interactions energy: -272.899
where: short stacking energy: -126.762
Base-Backbone interact. energy: -1.051
local terms energy: -152.082717
where:
bonds (distance) C4'-P energy: -27.262
bonds (distance) P-C4' energy: -32.445
flat angles C4'-P-C4' energy: -31.908
flat angles P-C4'-P energy: -20.032
tors. eta vs tors. theta energy: -40.436
Dist. restrs. and SS energy: 10.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 31
Temperature: 1.050000
Total energy: -412.888771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.888771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.782738 (E_RNA)
where:
Base-Base interactions energy: -268.022
where: short stacking energy: -121.461
Base-Backbone interact. energy: -0.103
local terms energy: -155.657830
where:
bonds (distance) C4'-P energy: -33.357
bonds (distance) P-C4' energy: -33.903
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -19.680
tors. eta vs tors. theta energy: -33.038
Dist. restrs. and SS energy: 10.894 (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: 4
=====================================
Write number: 31
Temperature: 1.100000
Total energy: -349.162434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.162434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.235511 (E_RNA)
where:
Base-Base interactions energy: -228.478
where: short stacking energy: -104.255
Base-Backbone interact. energy: 0.963
local terms energy: -137.720515
where:
bonds (distance) C4'-P energy: -29.187
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -29.759
flat angles P-C4'-P energy: -18.917
tors. eta vs tors. theta energy: -26.811
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: 6, replica: 2
=====================================
Write number: 31
Temperature: 1.150000
Total energy: -356.333583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.333583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.159279 (E_RNA)
where:
Base-Base interactions energy: -246.004
where: short stacking energy: -106.090
Base-Backbone interact. energy: 2.643
local terms energy: -126.797467
where:
bonds (distance) C4'-P energy: -32.021
bonds (distance) P-C4' energy: -38.138
flat angles C4'-P-C4' energy: -22.098
flat angles P-C4'-P energy: -9.287
tors. eta vs tors. theta energy: -25.254
Dist. restrs. and SS energy: 13.826 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 31
Temperature: 1.200000
Total energy: -214.494524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.494524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.231543 (E_RNA)
where:
Base-Base interactions energy: -119.099
where: short stacking energy: -60.584
Base-Backbone interact. energy: -0.483
local terms energy: -103.649067
where:
bonds (distance) C4'-P energy: -29.202
bonds (distance) P-C4' energy: -30.511
flat angles C4'-P-C4' energy: -24.899
flat angles P-C4'-P energy: -9.055
tors. eta vs tors. theta energy: -9.981
Dist. restrs. and SS energy: 8.737 (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: 10
=====================================
Write number: 31
Temperature: 1.250000
Total energy: -220.226115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.226115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.183184 (E_RNA)
where:
Base-Base interactions energy: -120.538
where: short stacking energy: -60.974
Base-Backbone interact. energy: 0.767
local terms energy: -116.412131
where:
bonds (distance) C4'-P energy: -32.898
bonds (distance) P-C4' energy: -38.215
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -6.092
tors. eta vs tors. theta energy: -5.016
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: 9, replica: 8
=====================================
Write number: 31
Temperature: 1.300000
Total energy: -142.520282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.520282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.821088 (E_RNA)
where:
Base-Base interactions energy: -78.814
where: short stacking energy: -47.753
Base-Backbone interact. energy: -0.846
local terms energy: -79.161101
where:
bonds (distance) C4'-P energy: -22.835
bonds (distance) P-C4' energy: -29.880
flat angles C4'-P-C4' energy: -16.238
flat angles P-C4'-P energy: -9.008
tors. eta vs tors. theta energy: -1.199
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: 31
Temperature: 1.350000
Total energy: -132.933078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.933078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.037632 (E_RNA)
where:
Base-Base interactions energy: -55.482
where: short stacking energy: -38.622
Base-Backbone interact. energy: -0.603
local terms energy: -95.556046
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -33.235
flat angles C4'-P-C4' energy: -26.128
flat angles P-C4'-P energy: -13.320
tors. eta vs tors. theta energy: 0.091
Dist. restrs. and SS energy: 17.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.603 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 32
Temperature: 0.900000
Total energy: -512.478362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.478362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.593631 (E_RNA)
where:
Base-Base interactions energy: -367.515
where: short stacking energy: -159.185
Base-Backbone interact. energy: 0.611
local terms energy: -155.689478
where:
bonds (distance) C4'-P energy: -27.932
bonds (distance) P-C4' energy: -25.038
flat angles C4'-P-C4' energy: -34.523
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -44.916
Dist. restrs. and SS energy: 10.115 (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: 3
=====================================
Write number: 32
Temperature: 0.950000
Total energy: -454.186135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.186135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.070226 (E_RNA)
where:
Base-Base interactions energy: -296.153
where: short stacking energy: -137.537
Base-Backbone interact. energy: -0.901
local terms energy: -167.015919
where:
bonds (distance) C4'-P energy: -32.014
bonds (distance) P-C4' energy: -34.784
flat angles C4'-P-C4' energy: -31.038
flat angles P-C4'-P energy: -25.881
tors. eta vs tors. theta energy: -43.300
Dist. restrs. and SS energy: 9.884 (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: 1
=====================================
Write number: 32
Temperature: 1.000000
Total energy: -445.408719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.408719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.435825 (E_RNA)
where:
Base-Base interactions energy: -290.685
where: short stacking energy: -123.217
Base-Backbone interact. energy: -0.671
local terms energy: -161.079578
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -37.416
flat angles C4'-P-C4' energy: -37.882
flat angles P-C4'-P energy: -17.209
tors. eta vs tors. theta energy: -39.319
Dist. restrs. and SS energy: 7.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 32
Temperature: 1.050000
Total energy: -382.733372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.733372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.358493 (E_RNA)
where:
Base-Base interactions energy: -249.714
where: short stacking energy: -119.261
Base-Backbone interact. energy: -0.566
local terms energy: -139.078089
where:
bonds (distance) C4'-P energy: -25.553
bonds (distance) P-C4' energy: -25.199
flat angles C4'-P-C4' energy: -38.315
flat angles P-C4'-P energy: -12.714
tors. eta vs tors. theta energy: -37.298
Dist. restrs. and SS energy: 6.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 32
Temperature: 1.100000
Total energy: -382.247715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.247715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.429081 (E_RNA)
where:
Base-Base interactions energy: -278.476
where: short stacking energy: -124.348
Base-Backbone interact. energy: 2.532
local terms energy: -122.485336
where:
bonds (distance) C4'-P energy: -31.030
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -33.599
flat angles P-C4'-P energy: -4.006
tors. eta vs tors. theta energy: -30.878
Dist. restrs. and SS energy: 16.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 32
Temperature: 1.150000
Total energy: -319.263325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.263325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.500049 (E_RNA)
where:
Base-Base interactions energy: -197.976
where: short stacking energy: -96.421
Base-Backbone interact. energy: 1.290
local terms energy: -134.813529
where:
bonds (distance) C4'-P energy: -35.309
bonds (distance) P-C4' energy: -27.272
flat angles C4'-P-C4' energy: -32.021
flat angles P-C4'-P energy: -18.542
tors. eta vs tors. theta energy: -21.670
Dist. restrs. and SS energy: 12.237 (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: 7
=====================================
Write number: 32
Temperature: 1.200000
Total energy: -257.048919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.048919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.804050 (E_RNA)
where:
Base-Base interactions energy: -157.173
where: short stacking energy: -69.121
Base-Backbone interact. energy: -0.685
local terms energy: -109.946059
where:
bonds (distance) C4'-P energy: -25.242
bonds (distance) P-C4' energy: -33.821
flat angles C4'-P-C4' energy: -27.380
flat angles P-C4'-P energy: -15.977
tors. eta vs tors. theta energy: -7.526
Dist. restrs. and SS energy: 10.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 32
Temperature: 1.250000
Total energy: -213.792169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.792169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.399891 (E_RNA)
where:
Base-Base interactions energy: -109.388
where: short stacking energy: -59.677
Base-Backbone interact. energy: -0.863
local terms energy: -113.148690
where:
bonds (distance) C4'-P energy: -20.867
bonds (distance) P-C4' energy: -37.904
flat angles C4'-P-C4' energy: -31.266
flat angles P-C4'-P energy: -16.187
tors. eta vs tors. theta energy: -6.925
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: 9, replica: 6
=====================================
Write number: 32
Temperature: 1.300000
Total energy: -137.947592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.947592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.165286 (E_RNA)
where:
Base-Base interactions energy: -66.128
where: short stacking energy: -39.896
Base-Backbone interact. energy: -1.548
local terms energy: -85.489612
where:
bonds (distance) C4'-P energy: -25.435
bonds (distance) P-C4' energy: -26.919
flat angles C4'-P-C4' energy: -17.306
flat angles P-C4'-P energy: -15.771
tors. eta vs tors. theta energy: -0.059
Dist. restrs. and SS energy: 15.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 32
Temperature: 1.350000
Total energy: -145.335243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.335243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.895448 (E_RNA)
where:
Base-Base interactions energy: -92.150
where: short stacking energy: -45.359
Base-Backbone interact. energy: -0.691
local terms energy: -70.054398
where:
bonds (distance) C4'-P energy: -22.055
bonds (distance) P-C4' energy: -21.310
flat angles C4'-P-C4' energy: -19.988
flat angles P-C4'-P energy: -1.705
tors. eta vs tors. theta energy: -4.997
Dist. restrs. and SS energy: 17.560 (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: 9
=====================================
Write number: 33
Temperature: 0.900000
Total energy: -508.658194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.658194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.674348 (E_RNA)
where:
Base-Base interactions energy: -351.620
where: short stacking energy: -143.230
Base-Backbone interact. energy: -0.547
local terms energy: -165.506877
where:
bonds (distance) C4'-P energy: -31.369
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -34.499
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -44.244
Dist. restrs. and SS energy: 9.016 (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: 33
Temperature: 0.950000
Total energy: -471.572540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.572540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.629362 (E_RNA)
where:
Base-Base interactions energy: -314.172
where: short stacking energy: -143.178
Base-Backbone interact. energy: -0.238
local terms energy: -166.218804
where:
bonds (distance) C4'-P energy: -30.490
bonds (distance) P-C4' energy: -28.099
flat angles C4'-P-C4' energy: -37.286
flat angles P-C4'-P energy: -25.005
tors. eta vs tors. theta energy: -45.339
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: 3, replica: 1
=====================================
Write number: 33
Temperature: 1.000000
Total energy: -438.464756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.464756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.610531 (E_RNA)
where:
Base-Base interactions energy: -283.083
where: short stacking energy: -131.332
Base-Backbone interact. energy: -0.849
local terms energy: -163.678749
where:
bonds (distance) C4'-P energy: -30.063
bonds (distance) P-C4' energy: -34.347
flat angles C4'-P-C4' energy: -36.510
flat angles P-C4'-P energy: -21.518
tors. eta vs tors. theta energy: -41.240
Dist. restrs. and SS energy: 9.146 (S_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: -416.904320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.904320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.756597 (E_RNA)
where:
Base-Base interactions energy: -285.541
where: short stacking energy: -117.625
Base-Backbone interact. energy: -0.881
local terms energy: -139.334978
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -29.077
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -16.310
tors. eta vs tors. theta energy: -36.526
Dist. restrs. and SS energy: 8.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 33
Temperature: 1.100000
Total energy: -391.831714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.831714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.360495 (E_RNA)
where:
Base-Base interactions energy: -258.925
where: short stacking energy: -117.495
Base-Backbone interact. energy: -1.839
local terms energy: -146.596181
where:
bonds (distance) C4'-P energy: -30.242
bonds (distance) P-C4' energy: -35.570
flat angles C4'-P-C4' energy: -28.134
flat angles P-C4'-P energy: -23.789
tors. eta vs tors. theta energy: -28.861
Dist. restrs. and SS energy: 15.529 (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: 4
=====================================
Write number: 33
Temperature: 1.150000
Total energy: -361.693519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.693519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.714820 (E_RNA)
where:
Base-Base interactions energy: -223.539
where: short stacking energy: -104.444
Base-Backbone interact. energy: -0.139
local terms energy: -150.036011
where:
bonds (distance) C4'-P energy: -34.117
bonds (distance) P-C4' energy: -37.445
flat angles C4'-P-C4' energy: -25.099
flat angles P-C4'-P energy: -18.060
tors. eta vs tors. theta energy: -35.315
Dist. restrs. and SS energy: 12.021 (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: 7
=====================================
Write number: 33
Temperature: 1.200000
Total energy: -259.040743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.040743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.134255 (E_RNA)
where:
Base-Base interactions energy: -150.716
where: short stacking energy: -67.957
Base-Backbone interact. energy: 0.610
local terms energy: -125.028347
where:
bonds (distance) C4'-P energy: -25.371
bonds (distance) P-C4' energy: -31.483
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -15.279
Dist. restrs. and SS energy: 16.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 33
Temperature: 1.250000
Total energy: -181.893741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.893741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.434976 (E_RNA)
where:
Base-Base interactions energy: -82.345
where: short stacking energy: -74.039
Base-Backbone interact. energy: -0.537
local terms energy: -109.552340
where:
bonds (distance) C4'-P energy: -29.569
bonds (distance) P-C4' energy: -25.474
flat angles C4'-P-C4' energy: -24.638
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -6.173
Dist. restrs. and SS energy: 10.541 (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: 6
=====================================
Write number: 33
Temperature: 1.300000
Total energy: -165.716225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.716225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.709441 (E_RNA)
where:
Base-Base interactions energy: -89.238
where: short stacking energy: -46.574
Base-Backbone interact. energy: -0.297
local terms energy: -93.178625
where:
bonds (distance) C4'-P energy: -31.138
bonds (distance) P-C4' energy: -27.995
flat angles C4'-P-C4' energy: -28.147
flat angles P-C4'-P energy: -10.289
tors. eta vs tors. theta energy: 4.390
Dist. restrs. and SS energy: 16.993 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 33
Temperature: 1.350000
Total energy: -163.297707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.297707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.097645 (E_RNA)
where:
Base-Base interactions energy: -93.253
where: short stacking energy: -41.096
Base-Backbone interact. energy: -1.189
local terms energy: -82.655466
where:
bonds (distance) C4'-P energy: -23.222
bonds (distance) P-C4' energy: -31.024
flat angles C4'-P-C4' energy: -18.830
flat angles P-C4'-P energy: -15.486
tors. eta vs tors. theta energy: 5.906
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: 1, replica: 3
=====================================
Write number: 34
Temperature: 0.900000
Total energy: -494.008095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.008095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.103381 (E_RNA)
where:
Base-Base interactions energy: -320.293
where: short stacking energy: -152.197
Base-Backbone interact. energy: -0.276
local terms energy: -181.533860
where:
bonds (distance) C4'-P energy: -28.822
bonds (distance) P-C4' energy: -37.814
flat angles C4'-P-C4' energy: -37.345
flat angles P-C4'-P energy: -26.947
tors. eta vs tors. theta energy: -50.607
Dist. restrs. and SS energy: 8.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 34
Temperature: 0.950000
Total energy: -501.794577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.794577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.005761 (E_RNA)
where:
Base-Base interactions energy: -350.280
where: short stacking energy: -153.846
Base-Backbone interact. energy: -0.165
local terms energy: -162.560128
where:
bonds (distance) C4'-P energy: -31.473
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -39.108
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -43.465
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: 3, replica: 5
=====================================
Write number: 34
Temperature: 1.000000
Total energy: -432.506199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.506199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.403946 (E_RNA)
where:
Base-Base interactions energy: -280.219
where: short stacking energy: -135.063
Base-Backbone interact. energy: -0.215
local terms energy: -160.970256
where:
bonds (distance) C4'-P energy: -32.761
bonds (distance) P-C4' energy: -31.533
flat angles C4'-P-C4' energy: -35.862
flat angles P-C4'-P energy: -20.333
tors. eta vs tors. theta energy: -40.482
Dist. restrs. and SS energy: 8.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 34
Temperature: 1.050000
Total energy: -404.452666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.452666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.391663 (E_RNA)
where:
Base-Base interactions energy: -268.982
where: short stacking energy: -130.503
Base-Backbone interact. energy: -0.529
local terms energy: -148.880327
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -28.631
flat angles P-C4'-P energy: -19.856
tors. eta vs tors. theta energy: -40.236
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: 5, replica: 2
=====================================
Write number: 34
Temperature: 1.100000
Total energy: -404.538993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.538993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.732840 (E_RNA)
where:
Base-Base interactions energy: -271.114
where: short stacking energy: -114.264
Base-Backbone interact. energy: -0.762
local terms energy: -150.857468
where:
bonds (distance) C4'-P energy: -30.807
bonds (distance) P-C4' energy: -35.447
flat angles C4'-P-C4' energy: -28.258
flat angles P-C4'-P energy: -21.149
tors. eta vs tors. theta energy: -35.196
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: 6, replica: 4
=====================================
Write number: 34
Temperature: 1.150000
Total energy: -340.046138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.046138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.150127 (E_RNA)
where:
Base-Base interactions energy: -212.967
where: short stacking energy: -95.691
Base-Backbone interact. energy: -0.222
local terms energy: -139.960786
where:
bonds (distance) C4'-P energy: -24.708
bonds (distance) P-C4' energy: -33.218
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -22.811
tors. eta vs tors. theta energy: -26.385
Dist. restrs. and SS energy: 13.104 (S_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: 34
Temperature: 1.200000
Total energy: -238.566657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.566657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.721530 (E_RNA)
where:
Base-Base interactions energy: -163.405
where: short stacking energy: -71.002
Base-Backbone interact. energy: 3.125
local terms energy: -88.441774
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -33.064
flat angles C4'-P-C4' energy: -27.128
flat angles P-C4'-P energy: -2.870
tors. eta vs tors. theta energy: -2.576
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: 8, replica: 10
=====================================
Write number: 34
Temperature: 1.250000
Total energy: -166.923696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.923696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.544425 (E_RNA)
where:
Base-Base interactions energy: -77.306
where: short stacking energy: -46.669
Base-Backbone interact. energy: -1.620
local terms energy: -102.079348
where:
bonds (distance) C4'-P energy: -33.257
bonds (distance) P-C4' energy: -28.868
flat angles C4'-P-C4' energy: -19.541
flat angles P-C4'-P energy: -15.499
tors. eta vs tors. theta energy: -4.914
Dist. restrs. and SS energy: 13.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 34
Temperature: 1.300000
Total energy: -145.363906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.363906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.483253 (E_RNA)
where:
Base-Base interactions energy: -67.408
where: short stacking energy: -37.397
Base-Backbone interact. energy: -0.092
local terms energy: -95.982683
where:
bonds (distance) C4'-P energy: -28.000
bonds (distance) P-C4' energy: -34.731
flat angles C4'-P-C4' energy: -16.811
flat angles P-C4'-P energy: -17.663
tors. eta vs tors. theta energy: 1.223
Dist. restrs. and SS energy: 18.119 (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: 6
=====================================
Write number: 34
Temperature: 1.350000
Total energy: -164.058358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.058358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.426000 (E_RNA)
where:
Base-Base interactions energy: -83.969
where: short stacking energy: -46.791
Base-Backbone interact. energy: 0.335
local terms energy: -93.791732
where:
bonds (distance) C4'-P energy: -18.404
bonds (distance) P-C4' energy: -32.532
flat angles C4'-P-C4' energy: -33.182
flat angles P-C4'-P energy: -11.549
tors. eta vs tors. theta energy: 1.875
Dist. restrs. and SS energy: 13.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 35
Temperature: 0.900000
Total energy: -496.328042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.328042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.164682 (E_RNA)
where:
Base-Base interactions energy: -336.092
where: short stacking energy: -156.927
Base-Backbone interact. energy: 1.133
local terms energy: -169.206213
where:
bonds (distance) C4'-P energy: -29.678
bonds (distance) P-C4' energy: -30.271
flat angles C4'-P-C4' energy: -38.692
flat angles P-C4'-P energy: -22.367
tors. eta vs tors. theta energy: -48.198
Dist. restrs. and SS energy: 7.837 (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: 35
Temperature: 0.950000
Total energy: -515.582585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.582585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.713111 (E_RNA)
where:
Base-Base interactions energy: -356.898
where: short stacking energy: -157.659
Base-Backbone interact. energy: -0.955
local terms energy: -171.281580
where:
bonds (distance) C4'-P energy: -37.088
bonds (distance) P-C4' energy: -29.928
flat angles C4'-P-C4' energy: -39.774
flat angles P-C4'-P energy: -19.344
tors. eta vs tors. theta energy: -45.148
Dist. restrs. and SS energy: 13.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 35
Temperature: 1.000000
Total energy: -418.698428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.698428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.670749 (E_RNA)
where:
Base-Base interactions energy: -262.674
where: short stacking energy: -129.166
Base-Backbone interact. energy: -0.412
local terms energy: -162.584682
where:
bonds (distance) C4'-P energy: -34.434
bonds (distance) P-C4' energy: -36.339
flat angles C4'-P-C4' energy: -36.863
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -33.827
Dist. restrs. and SS energy: 6.972 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 35
Temperature: 1.050000
Total energy: -430.357048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.357048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.214806 (E_RNA)
where:
Base-Base interactions energy: -286.380
where: short stacking energy: -127.032
Base-Backbone interact. energy: -1.563
local terms energy: -154.271968
where:
bonds (distance) C4'-P energy: -27.185
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -41.126
Dist. restrs. and SS energy: 11.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 35
Temperature: 1.100000
Total energy: -412.876337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.876337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.748349 (E_RNA)
where:
Base-Base interactions energy: -288.099
where: short stacking energy: -128.674
Base-Backbone interact. energy: -0.286
local terms energy: -141.363600
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -30.056
flat angles C4'-P-C4' energy: -30.263
flat angles P-C4'-P energy: -20.150
tors. eta vs tors. theta energy: -35.495
Dist. restrs. and SS energy: 16.872 (S_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: 35
Temperature: 1.150000
Total energy: -400.344711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.344711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.920803 (E_RNA)
where:
Base-Base interactions energy: -255.449
where: short stacking energy: -124.004
Base-Backbone interact. energy: -1.002
local terms energy: -156.469769
where:
bonds (distance) C4'-P energy: -26.323
bonds (distance) P-C4' energy: -32.749
flat angles C4'-P-C4' energy: -35.019
flat angles P-C4'-P energy: -23.373
tors. eta vs tors. theta energy: -39.005
Dist. restrs. and SS energy: 12.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 35
Temperature: 1.200000
Total energy: -273.665560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.665560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.607577 (E_RNA)
where:
Base-Base interactions energy: -176.854
where: short stacking energy: -66.614
Base-Backbone interact. energy: -0.503
local terms energy: -110.250635
where:
bonds (distance) C4'-P energy: -37.118
bonds (distance) P-C4' energy: -31.162
flat angles C4'-P-C4' energy: -15.270
flat angles P-C4'-P energy: -15.302
tors. eta vs tors. theta energy: -11.399
Dist. restrs. and SS energy: 13.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 35
Temperature: 1.250000
Total energy: -214.394496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.394496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.407377 (E_RNA)
where:
Base-Base interactions energy: -115.008
where: short stacking energy: -66.130
Base-Backbone interact. energy: -0.737
local terms energy: -112.662077
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -31.838
flat angles C4'-P-C4' energy: -26.022
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -11.338
Dist. restrs. and SS energy: 14.013 (S_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: 35
Temperature: 1.300000
Total energy: -147.007272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.007272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.712455 (E_RNA)
where:
Base-Base interactions energy: -78.415
where: short stacking energy: -37.096
Base-Backbone interact. energy: -0.924
local terms energy: -80.271524
where:
bonds (distance) C4'-P energy: -19.021
bonds (distance) P-C4' energy: -34.007
flat angles C4'-P-C4' energy: -20.870
flat angles P-C4'-P energy: -17.560
tors. eta vs tors. theta energy: 11.187
Dist. restrs. and SS energy: 11.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.898 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 35
Temperature: 1.350000
Total energy: -145.346479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.346479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.217850 (E_RNA)
where:
Base-Base interactions energy: -77.052
where: short stacking energy: -48.173
Base-Backbone interact. energy: 2.636
local terms energy: -86.801339
where:
bonds (distance) C4'-P energy: -25.710
bonds (distance) P-C4' energy: -33.403
flat angles C4'-P-C4' energy: -21.690
flat angles P-C4'-P energy: -7.200
tors. eta vs tors. theta energy: 1.201
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: 1, replica: 9
=====================================
Write number: 36
Temperature: 0.900000
Total energy: -517.195333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.195333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.134551 (E_RNA)
where:
Base-Base interactions energy: -354.129
where: short stacking energy: -156.814
Base-Backbone interact. energy: -1.792
local terms energy: -172.213481
where:
bonds (distance) C4'-P energy: -32.944
bonds (distance) P-C4' energy: -31.566
flat angles C4'-P-C4' energy: -37.139
flat angles P-C4'-P energy: -24.659
tors. eta vs tors. theta energy: -45.904
Dist. restrs. and SS energy: 10.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 36
Temperature: 0.950000
Total energy: -475.752048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.752048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.191986 (E_RNA)
where:
Base-Base interactions energy: -312.402
where: short stacking energy: -146.415
Base-Backbone interact. energy: -0.223
local terms energy: -173.566987
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -35.536
flat angles C4'-P-C4' energy: -36.323
flat angles P-C4'-P energy: -22.851
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 10.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 36
Temperature: 1.000000
Total energy: -447.741702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.741702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.720078 (E_RNA)
where:
Base-Base interactions energy: -287.410
where: short stacking energy: -129.439
Base-Backbone interact. energy: -0.730
local terms energy: -170.580137
where:
bonds (distance) C4'-P energy: -27.607
bonds (distance) P-C4' energy: -37.146
flat angles C4'-P-C4' energy: -34.751
flat angles P-C4'-P energy: -26.501
tors. eta vs tors. theta energy: -44.575
Dist. restrs. and SS energy: 10.978 (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: 5
=====================================
Write number: 36
Temperature: 1.050000
Total energy: -409.674835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.674835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.878949 (E_RNA)
where:
Base-Base interactions energy: -275.623
where: short stacking energy: -119.906
Base-Backbone interact. energy: -1.068
local terms energy: -143.333679
where:
bonds (distance) C4'-P energy: -25.658
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -31.691
flat angles P-C4'-P energy: -14.202
tors. eta vs tors. theta energy: -40.940
Dist. restrs. and SS energy: 9.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.146 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 36
Temperature: 1.100000
Total energy: -398.547902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.547902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.447868 (E_RNA)
where:
Base-Base interactions energy: -290.105
where: short stacking energy: -112.002
Base-Backbone interact. energy: 1.814
local terms energy: -125.157148
where:
bonds (distance) C4'-P energy: -20.412
bonds (distance) P-C4' energy: -32.581
flat angles C4'-P-C4' energy: -26.999
flat angles P-C4'-P energy: -19.893
tors. eta vs tors. theta energy: -25.272
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: 6, replica: 4
=====================================
Write number: 36
Temperature: 1.150000
Total energy: -372.020893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.020893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.746518 (E_RNA)
where:
Base-Base interactions energy: -240.041
where: short stacking energy: -100.270
Base-Backbone interact. energy: -0.720
local terms energy: -143.026669
where:
bonds (distance) C4'-P energy: -29.920
bonds (distance) P-C4' energy: -29.560
flat angles C4'-P-C4' energy: -31.659
flat angles P-C4'-P energy: -19.099
tors. eta vs tors. theta energy: -32.788
Dist. restrs. and SS energy: 11.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 36
Temperature: 1.200000
Total energy: -287.804004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.804004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.960513 (E_RNA)
where:
Base-Base interactions energy: -170.643
where: short stacking energy: -85.527
Base-Backbone interact. energy: -0.374
local terms energy: -127.943750
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -34.117
flat angles C4'-P-C4' energy: -24.988
flat angles P-C4'-P energy: -16.404
tors. eta vs tors. theta energy: -22.452
Dist. restrs. and SS energy: 11.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 36
Temperature: 1.250000
Total energy: -217.499586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.499586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.851580 (E_RNA)
where:
Base-Base interactions energy: -132.639
where: short stacking energy: -77.450
Base-Backbone interact. energy: -0.642
local terms energy: -99.571254
where:
bonds (distance) C4'-P energy: -34.834
bonds (distance) P-C4' energy: -25.472
flat angles C4'-P-C4' energy: -22.230
flat angles P-C4'-P energy: -13.962
tors. eta vs tors. theta energy: -3.074
Dist. restrs. and SS energy: 15.352 (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: 10
=====================================
Write number: 36
Temperature: 1.300000
Total energy: -159.038345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.038345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.294747 (E_RNA)
where:
Base-Base interactions energy: -72.663
where: short stacking energy: -52.095
Base-Backbone interact. energy: -1.349
local terms energy: -99.282439
where:
bonds (distance) C4'-P energy: -26.311
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -18.756
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -3.063
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: 10, replica: 6
=====================================
Write number: 36
Temperature: 1.350000
Total energy: -130.059369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.059369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.772519 (E_RNA)
where:
Base-Base interactions energy: -55.987
where: short stacking energy: -36.038
Base-Backbone interact. energy: 0.709
local terms energy: -93.493622
where:
bonds (distance) C4'-P energy: -27.965
bonds (distance) P-C4' energy: -31.033
flat angles C4'-P-C4' energy: -23.176
flat angles P-C4'-P energy: -14.190
tors. eta vs tors. theta energy: 2.871
Dist. restrs. and SS energy: 18.713 (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: 9
=====================================
Write number: 37
Temperature: 0.900000
Total energy: -532.469626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.469626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.763151 (E_RNA)
where:
Base-Base interactions energy: -365.056
where: short stacking energy: -161.791
Base-Backbone interact. energy: -1.055
local terms energy: -176.652257
where:
bonds (distance) C4'-P energy: -33.411
bonds (distance) P-C4' energy: -36.111
flat angles C4'-P-C4' energy: -35.679
flat angles P-C4'-P energy: -23.226
tors. eta vs tors. theta energy: -48.225
Dist. restrs. and SS energy: 10.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 37
Temperature: 0.950000
Total energy: -494.857331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.857331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.142713 (E_RNA)
where:
Base-Base interactions energy: -333.967
where: short stacking energy: -144.602
Base-Backbone interact. energy: -0.183
local terms energy: -168.472584
where:
bonds (distance) C4'-P energy: -34.235
bonds (distance) P-C4' energy: -34.165
flat angles C4'-P-C4' energy: -33.649
flat angles P-C4'-P energy: -20.581
tors. eta vs tors. theta energy: -45.843
Dist. restrs. and SS energy: 7.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 37
Temperature: 1.000000
Total energy: -455.897203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.897203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.937711 (E_RNA)
where:
Base-Base interactions energy: -300.649
where: short stacking energy: -124.140
Base-Backbone interact. energy: 0.849
local terms energy: -164.137030
where:
bonds (distance) C4'-P energy: -33.864
bonds (distance) P-C4' energy: -33.191
flat angles C4'-P-C4' energy: -31.900
flat angles P-C4'-P energy: -26.163
tors. eta vs tors. theta energy: -39.018
Dist. restrs. and SS energy: 8.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 37
Temperature: 1.050000
Total energy: -423.747301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.747301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.933187 (E_RNA)
where:
Base-Base interactions energy: -282.549
where: short stacking energy: -129.752
Base-Backbone interact. energy: -0.601
local terms energy: -148.782405
where:
bonds (distance) C4'-P energy: -20.209
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -36.702
flat angles P-C4'-P energy: -19.584
tors. eta vs tors. theta energy: -42.496
Dist. restrs. and SS energy: 8.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 37
Temperature: 1.100000
Total energy: -411.902055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.902055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.405656 (E_RNA)
where:
Base-Base interactions energy: -277.943
where: short stacking energy: -111.472
Base-Backbone interact. energy: -0.585
local terms energy: -145.877586
where:
bonds (distance) C4'-P energy: -28.203
bonds (distance) P-C4' energy: -34.526
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -32.654
Dist. restrs. and SS energy: 12.504 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 37
Temperature: 1.150000
Total energy: -341.845199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.845199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.742921 (E_RNA)
where:
Base-Base interactions energy: -228.888
where: short stacking energy: -99.178
Base-Backbone interact. energy: -2.201
local terms energy: -125.653706
where:
bonds (distance) C4'-P energy: -23.602
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -23.359
flat angles P-C4'-P energy: -22.050
tors. eta vs tors. theta energy: -25.377
Dist. restrs. and SS energy: 14.898 (S_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: 37
Temperature: 1.200000
Total energy: -286.670155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.670155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.990915 (E_RNA)
where:
Base-Base interactions energy: -183.038
where: short stacking energy: -81.888
Base-Backbone interact. energy: -0.944
local terms energy: -117.008827
where:
bonds (distance) C4'-P energy: -18.791
bonds (distance) P-C4' energy: -31.625
flat angles C4'-P-C4' energy: -24.328
flat angles P-C4'-P energy: -27.307
tors. eta vs tors. theta energy: -14.958
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: 8, replica: 10
=====================================
Write number: 37
Temperature: 1.250000
Total energy: -172.951833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.951833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.513235 (E_RNA)
where:
Base-Base interactions energy: -81.899
where: short stacking energy: -53.740
Base-Backbone interact. energy: -1.113
local terms energy: -105.578469
where:
bonds (distance) C4'-P energy: -30.576
bonds (distance) P-C4' energy: -23.613
flat angles C4'-P-C4' energy: -28.090
flat angles P-C4'-P energy: -21.073
tors. eta vs tors. theta energy: -2.226
Dist. restrs. and SS energy: 13.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.078 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 37
Temperature: 1.300000
Total energy: -164.441350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.441350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.590229 (E_RNA)
where:
Base-Base interactions energy: -78.140
where: short stacking energy: -42.848
Base-Backbone interact. energy: 1.235
local terms energy: -106.685543
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -34.233
flat angles C4'-P-C4' energy: -28.461
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -5.559
Dist. restrs. and SS energy: 19.149 (S_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: 37
Temperature: 1.350000
Total energy: -138.591448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.591448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.333858 (E_RNA)
where:
Base-Base interactions energy: -66.258
where: short stacking energy: -35.591
Base-Backbone interact. energy: -0.839
local terms energy: -85.237040
where:
bonds (distance) C4'-P energy: -27.925
bonds (distance) P-C4' energy: -30.790
flat angles C4'-P-C4' energy: -11.921
flat angles P-C4'-P energy: -12.129
tors. eta vs tors. theta energy: -2.472
Dist. restrs. and SS energy: 13.742 (S_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: 38
Temperature: 0.900000
Total energy: -530.801902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.801902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.863969 (E_RNA)
where:
Base-Base interactions energy: -357.885
where: short stacking energy: -159.968
Base-Backbone interact. energy: 0.445
local terms energy: -184.423682
where:
bonds (distance) C4'-P energy: -36.387
bonds (distance) P-C4' energy: -33.393
flat angles C4'-P-C4' energy: -39.192
flat angles P-C4'-P energy: -24.363
tors. eta vs tors. theta energy: -51.089
Dist. restrs. and SS energy: 11.062 (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: 3
=====================================
Write number: 38
Temperature: 0.950000
Total energy: -465.153967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.153967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.920661 (E_RNA)
where:
Base-Base interactions energy: -313.127
where: short stacking energy: -133.070
Base-Backbone interact. energy: -0.157
local terms energy: -160.636909
where:
bonds (distance) C4'-P energy: -29.574
bonds (distance) P-C4' energy: -31.950
flat angles C4'-P-C4' energy: -38.318
flat angles P-C4'-P energy: -20.121
tors. eta vs tors. theta energy: -40.673
Dist. restrs. and SS energy: 8.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 38
Temperature: 1.000000
Total energy: -435.416418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.416418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.119353 (E_RNA)
where:
Base-Base interactions energy: -286.538
where: short stacking energy: -127.061
Base-Backbone interact. energy: -0.773
local terms energy: -159.807895
where:
bonds (distance) C4'-P energy: -31.988
bonds (distance) P-C4' energy: -33.014
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -19.064
tors. eta vs tors. theta energy: -41.140
Dist. restrs. and SS energy: 11.703 (S_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: 38
Temperature: 1.050000
Total energy: -438.015139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.015139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.320316 (E_RNA)
where:
Base-Base interactions energy: -288.584
where: short stacking energy: -128.583
Base-Backbone interact. energy: -0.466
local terms energy: -156.270714
where:
bonds (distance) C4'-P energy: -36.086
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -16.958
tors. eta vs tors. theta energy: -40.028
Dist. restrs. and SS energy: 7.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 38
Temperature: 1.100000
Total energy: -396.836206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.836206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.460402 (E_RNA)
where:
Base-Base interactions energy: -265.309
where: short stacking energy: -108.121
Base-Backbone interact. energy: 2.030
local terms energy: -146.181043
where:
bonds (distance) C4'-P energy: -27.750
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -39.592
flat angles P-C4'-P energy: -18.016
tors. eta vs tors. theta energy: -28.755
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: 6, replica: 4
=====================================
Write number: 38
Temperature: 1.150000
Total energy: -303.763340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.763340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.329846 (E_RNA)
where:
Base-Base interactions energy: -185.610
where: short stacking energy: -96.070
Base-Backbone interact. energy: -0.582
local terms energy: -132.138259
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -29.791
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -24.937
tors. eta vs tors. theta energy: -24.168
Dist. restrs. and SS energy: 14.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 38
Temperature: 1.200000
Total energy: -284.195649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.195649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.484904 (E_RNA)
where:
Base-Base interactions energy: -181.279
where: short stacking energy: -78.414
Base-Backbone interact. energy: 0.623
local terms energy: -116.829343
where:
bonds (distance) C4'-P energy: -31.465
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -21.737
flat angles P-C4'-P energy: -19.254
tors. eta vs tors. theta energy: -15.024
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: 8, replica: 10
=====================================
Write number: 38
Temperature: 1.250000
Total energy: -180.164111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.164111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.567968 (E_RNA)
where:
Base-Base interactions energy: -90.226
where: short stacking energy: -56.063
Base-Backbone interact. energy: -0.335
local terms energy: -105.039563
where:
bonds (distance) C4'-P energy: -33.964
bonds (distance) P-C4' energy: -26.012
flat angles C4'-P-C4' energy: -23.711
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -6.592
Dist. restrs. and SS energy: 15.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 38
Temperature: 1.300000
Total energy: -197.097119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.097119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.635693 (E_RNA)
where:
Base-Base interactions energy: -103.398
where: short stacking energy: -61.132
Base-Backbone interact. energy: 2.552
local terms energy: -109.064164
where:
bonds (distance) C4'-P energy: -34.625
bonds (distance) P-C4' energy: -31.723
flat angles C4'-P-C4' energy: -23.652
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: -2.464
Dist. restrs. and SS energy: 12.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.274 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 38
Temperature: 1.350000
Total energy: -134.540049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.540049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.106889 (E_RNA)
where:
Base-Base interactions energy: -52.988
where: short stacking energy: -34.109
Base-Backbone interact. energy: -0.945
local terms energy: -95.173614
where:
bonds (distance) C4'-P energy: -25.138
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: 3.121
Dist. restrs. and SS energy: 14.567 (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: 9
=====================================
Write number: 39
Temperature: 0.900000
Total energy: -521.164098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.164098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.802769 (E_RNA)
where:
Base-Base interactions energy: -360.015
where: short stacking energy: -152.781
Base-Backbone interact. energy: -1.770
local terms energy: -171.018027
where:
bonds (distance) C4'-P energy: -26.684
bonds (distance) P-C4' energy: -33.498
flat angles C4'-P-C4' energy: -36.813
flat angles P-C4'-P energy: -28.047
tors. eta vs tors. theta energy: -45.976
Dist. restrs. and SS energy: 11.639 (S_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: 39
Temperature: 0.950000
Total energy: -475.907111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.907111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.491462 (E_RNA)
where:
Base-Base interactions energy: -327.837
where: short stacking energy: -141.939
Base-Backbone interact. energy: -0.240
local terms energy: -161.413726
where:
bonds (distance) C4'-P energy: -29.176
bonds (distance) P-C4' energy: -31.494
flat angles C4'-P-C4' energy: -38.274
flat angles P-C4'-P energy: -20.066
tors. eta vs tors. theta energy: -42.404
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: 3, replica: 1
=====================================
Write number: 39
Temperature: 1.000000
Total energy: -421.028448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.028448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.045913 (E_RNA)
where:
Base-Base interactions energy: -262.258
where: short stacking energy: -129.303
Base-Backbone interact. energy: -1.297
local terms energy: -171.490927
where:
bonds (distance) C4'-P energy: -33.880
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -37.955
flat angles P-C4'-P energy: -27.651
tors. eta vs tors. theta energy: -37.731
Dist. restrs. and SS energy: 14.017 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 39
Temperature: 1.050000
Total energy: -423.411563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.411563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.487476 (E_RNA)
where:
Base-Base interactions energy: -292.852
where: short stacking energy: -138.205
Base-Backbone interact. energy: 1.418
local terms energy: -152.407317
where:
bonds (distance) C4'-P energy: -27.482
bonds (distance) P-C4' energy: -35.720
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -19.975
tors. eta vs tors. theta energy: -38.053
Dist. restrs. and SS energy: 20.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 39
Temperature: 1.100000
Total energy: -408.395074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.395074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.357233 (E_RNA)
where:
Base-Base interactions energy: -278.488
where: short stacking energy: -114.976
Base-Backbone interact. energy: -0.909
local terms energy: -137.765416
where:
bonds (distance) C4'-P energy: -25.052
bonds (distance) P-C4' energy: -29.511
flat angles C4'-P-C4' energy: -29.690
flat angles P-C4'-P energy: -16.210
tors. eta vs tors. theta energy: -37.303
Dist. restrs. and SS energy: 7.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 39
Temperature: 1.150000
Total energy: -272.476892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.476892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.102037 (E_RNA)
where:
Base-Base interactions energy: -167.013
where: short stacking energy: -79.360
Base-Backbone interact. energy: -0.350
local terms energy: -116.738751
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -24.938
flat angles C4'-P-C4' energy: -26.665
flat angles P-C4'-P energy: -16.036
tors. eta vs tors. theta energy: -17.200
Dist. restrs. and SS energy: 11.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 39
Temperature: 1.200000
Total energy: -305.240859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.240859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.950604 (E_RNA)
where:
Base-Base interactions energy: -192.061
where: short stacking energy: -94.247
Base-Backbone interact. energy: -0.462
local terms energy: -130.427034
where:
bonds (distance) C4'-P energy: -27.826
bonds (distance) P-C4' energy: -26.408
flat angles C4'-P-C4' energy: -30.708
flat angles P-C4'-P energy: -26.760
tors. eta vs tors. theta energy: -18.725
Dist. restrs. and SS energy: 17.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 39
Temperature: 1.250000
Total energy: -180.963063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.963063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.997229 (E_RNA)
where:
Base-Base interactions energy: -94.563
where: short stacking energy: -68.006
Base-Backbone interact. energy: -0.311
local terms energy: -100.122973
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -26.639
flat angles C4'-P-C4' energy: -17.509
flat angles P-C4'-P energy: -19.164
tors. eta vs tors. theta energy: -5.843
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: 9, replica: 6
=====================================
Write number: 39
Temperature: 1.300000
Total energy: -197.979711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.979711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.546643 (E_RNA)
where:
Base-Base interactions energy: -118.273
where: short stacking energy: -47.611
Base-Backbone interact. energy: -1.051
local terms energy: -90.222819
where:
bonds (distance) C4'-P energy: -27.337
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -17.564
flat angles P-C4'-P energy: -16.658
tors. eta vs tors. theta energy: -1.888
Dist. restrs. and SS energy: 11.567 (S_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: 39
Temperature: 1.350000
Total energy: -131.937819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.937819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.248331 (E_RNA)
where:
Base-Base interactions energy: -51.318
where: short stacking energy: -40.154
Base-Backbone interact. energy: -0.814
local terms energy: -102.116358
where:
bonds (distance) C4'-P energy: -27.327
bonds (distance) P-C4' energy: -33.118
flat angles C4'-P-C4' energy: -30.417
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: 4.569
Dist. restrs. and SS energy: 22.311 (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: 9
=====================================
Write number: 40
Temperature: 0.900000
Total energy: -524.235959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.235959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.701320 (E_RNA)
where:
Base-Base interactions energy: -366.664
where: short stacking energy: -161.022
Base-Backbone interact. energy: -1.106
local terms energy: -166.932167
where:
bonds (distance) C4'-P energy: -24.719
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -40.219
flat angles P-C4'-P energy: -24.960
tors. eta vs tors. theta energy: -47.441
Dist. restrs. and SS energy: 10.465 (S_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: 40
Temperature: 0.950000
Total energy: -464.098659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.098659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.085732 (E_RNA)
where:
Base-Base interactions energy: -311.403
where: short stacking energy: -133.887
Base-Backbone interact. energy: -0.151
local terms energy: -162.531976
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -32.970
flat angles C4'-P-C4' energy: -37.950
flat angles P-C4'-P energy: -25.466
tors. eta vs tors. theta energy: -38.116
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: 3, replica: 2
=====================================
Write number: 40
Temperature: 1.000000
Total energy: -432.998759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.998759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.018798 (E_RNA)
where:
Base-Base interactions energy: -308.171
where: short stacking energy: -129.476
Base-Backbone interact. energy: 1.958
local terms energy: -145.741393
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -17.822
flat angles C4'-P-C4' energy: -30.688
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -39.903
Dist. restrs. and SS energy: 16.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 40
Temperature: 1.050000
Total energy: -402.256140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.256140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.252125 (E_RNA)
where:
Base-Base interactions energy: -267.370
where: short stacking energy: -126.270
Base-Backbone interact. energy: -1.126
local terms energy: -146.755899
where:
bonds (distance) C4'-P energy: -37.401
bonds (distance) P-C4' energy: -28.398
flat angles C4'-P-C4' energy: -34.822
flat angles P-C4'-P energy: -10.757
tors. eta vs tors. theta energy: -35.378
Dist. restrs. and SS energy: 12.996 (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: 5
=====================================
Write number: 40
Temperature: 1.100000
Total energy: -400.815108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.815108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.673759 (E_RNA)
where:
Base-Base interactions energy: -257.182
where: short stacking energy: -111.298
Base-Backbone interact. energy: 0.772
local terms energy: -150.263833
where:
bonds (distance) C4'-P energy: -34.437
bonds (distance) P-C4' energy: -29.862
flat angles C4'-P-C4' energy: -31.354
flat angles P-C4'-P energy: -21.344
tors. eta vs tors. theta energy: -33.267
Dist. restrs. and SS energy: 5.859 (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: 7
=====================================
Write number: 40
Temperature: 1.150000
Total energy: -319.362432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.362432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.431963 (E_RNA)
where:
Base-Base interactions energy: -190.425
where: short stacking energy: -91.377
Base-Backbone interact. energy: 0.759
local terms energy: -140.765580
where:
bonds (distance) C4'-P energy: -30.885
bonds (distance) P-C4' energy: -26.960
flat angles C4'-P-C4' energy: -31.301
flat angles P-C4'-P energy: -21.974
tors. eta vs tors. theta energy: -29.645
Dist. restrs. and SS energy: 11.070 (S_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: 40
Temperature: 1.200000
Total energy: -334.033740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.033740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.863800 (E_RNA)
where:
Base-Base interactions energy: -203.494
where: short stacking energy: -100.251
Base-Backbone interact. energy: 0.563
local terms energy: -146.933023
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -35.104
flat angles C4'-P-C4' energy: -28.901
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -26.131
Dist. restrs. and SS energy: 15.830 (S_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: 40
Temperature: 1.250000
Total energy: -241.968801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.968801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.181610 (E_RNA)
where:
Base-Base interactions energy: -135.026
where: short stacking energy: -66.336
Base-Backbone interact. energy: 2.361
local terms energy: -121.516100
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -27.835
flat angles C4'-P-C4' energy: -29.356
flat angles P-C4'-P energy: -22.943
tors. eta vs tors. theta energy: -10.270
Dist. restrs. and SS energy: 12.213 (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: 8
=====================================
Write number: 40
Temperature: 1.300000
Total energy: -164.852149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.852149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.523037 (E_RNA)
where:
Base-Base interactions energy: -92.483
where: short stacking energy: -63.494
Base-Backbone interact. energy: -1.398
local terms energy: -91.641539
where:
bonds (distance) C4'-P energy: -25.112
bonds (distance) P-C4' energy: -38.854
flat angles C4'-P-C4' energy: -18.642
flat angles P-C4'-P energy: -2.453
tors. eta vs tors. theta energy: -6.581
Dist. restrs. and SS energy: 20.671 (S_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: 40
Temperature: 1.350000
Total energy: -144.000453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.000453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.710365 (E_RNA)
where:
Base-Base interactions energy: -67.180
where: short stacking energy: -57.571
Base-Backbone interact. energy: 4.329
local terms energy: -101.859544
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -28.045
flat angles C4'-P-C4' energy: -25.172
flat angles P-C4'-P energy: -13.291
tors. eta vs tors. theta energy: -6.543
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: 1, replica: 9
=====================================
Write number: 41
Temperature: 0.900000
Total energy: -519.430098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.430098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.847988 (E_RNA)
where:
Base-Base interactions energy: -351.159
where: short stacking energy: -148.199
Base-Backbone interact. energy: -0.542
local terms energy: -178.147555
where:
bonds (distance) C4'-P energy: -29.821
bonds (distance) P-C4' energy: -38.746
flat angles C4'-P-C4' energy: -34.737
flat angles P-C4'-P energy: -28.595
tors. eta vs tors. theta energy: -46.248
Dist. restrs. and SS energy: 10.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 41
Temperature: 0.950000
Total energy: -444.882636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.882636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.480188 (E_RNA)
where:
Base-Base interactions energy: -309.923
where: short stacking energy: -137.512
Base-Backbone interact. energy: 0.659
local terms energy: -152.216257
where:
bonds (distance) C4'-P energy: -30.194
bonds (distance) P-C4' energy: -31.942
flat angles C4'-P-C4' energy: -23.259
flat angles P-C4'-P energy: -25.582
tors. eta vs tors. theta energy: -41.238
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: 3, replica: 3
=====================================
Write number: 41
Temperature: 1.000000
Total energy: -459.589729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.589729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.997055 (E_RNA)
where:
Base-Base interactions energy: -309.503
where: short stacking energy: -134.816
Base-Backbone interact. energy: -0.517
local terms energy: -156.977007
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -35.148
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -15.556
tors. eta vs tors. theta energy: -46.306
Dist. restrs. and SS energy: 7.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 41
Temperature: 1.050000
Total energy: -388.563765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.563765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.579479 (E_RNA)
where:
Base-Base interactions energy: -246.354
where: short stacking energy: -100.987
Base-Backbone interact. energy: -0.465
local terms energy: -147.760986
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -37.512
flat angles C4'-P-C4' energy: -28.303
flat angles P-C4'-P energy: -23.482
tors. eta vs tors. theta energy: -26.938
Dist. restrs. and SS energy: 6.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 41
Temperature: 1.100000
Total energy: -389.534837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.534837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.638710 (E_RNA)
where:
Base-Base interactions energy: -268.612
where: short stacking energy: -115.810
Base-Backbone interact. energy: 1.980
local terms energy: -138.006938
where:
bonds (distance) C4'-P energy: -28.830
bonds (distance) P-C4' energy: -31.016
flat angles C4'-P-C4' energy: -35.768
flat angles P-C4'-P energy: -14.133
tors. eta vs tors. theta energy: -28.261
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: 6, replica: 7
=====================================
Write number: 41
Temperature: 1.150000
Total energy: -355.270442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.270442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.546318 (E_RNA)
where:
Base-Base interactions energy: -236.759
where: short stacking energy: -115.909
Base-Backbone interact. energy: 0.042
local terms energy: -133.829639
where:
bonds (distance) C4'-P energy: -26.664
bonds (distance) P-C4' energy: -29.763
flat angles C4'-P-C4' energy: -29.624
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -26.153
Dist. restrs. and SS energy: 15.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 41
Temperature: 1.200000
Total energy: -332.181500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.181500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.796560 (E_RNA)
where:
Base-Base interactions energy: -212.896
where: short stacking energy: -86.165
Base-Backbone interact. energy: -0.403
local terms energy: -133.497957
where:
bonds (distance) C4'-P energy: -26.422
bonds (distance) P-C4' energy: -32.917
flat angles C4'-P-C4' energy: -33.051
flat angles P-C4'-P energy: -15.338
tors. eta vs tors. theta energy: -25.770
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: 8, replica: 10
=====================================
Write number: 41
Temperature: 1.250000
Total energy: -223.752234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.752234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.789188 (E_RNA)
where:
Base-Base interactions energy: -123.389
where: short stacking energy: -58.551
Base-Backbone interact. energy: 0.885
local terms energy: -108.286793
where:
bonds (distance) C4'-P energy: -24.693
bonds (distance) P-C4' energy: -32.078
flat angles C4'-P-C4' energy: -20.156
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -9.741
Dist. restrs. and SS energy: 7.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 41
Temperature: 1.300000
Total energy: -177.219887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.219887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.779384 (E_RNA)
where:
Base-Base interactions energy: -79.557
where: short stacking energy: -53.102
Base-Backbone interact. energy: -1.157
local terms energy: -109.065447
where:
bonds (distance) C4'-P energy: -23.826
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -11.222
tors. eta vs tors. theta energy: -14.507
Dist. restrs. and SS energy: 12.559 (S_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: 41
Temperature: 1.350000
Total energy: -143.045268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.045268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.887203 (E_RNA)
where:
Base-Base interactions energy: -67.045
where: short stacking energy: -46.727
Base-Backbone interact. energy: 0.464
local terms energy: -87.306491
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -26.882
flat angles C4'-P-C4' energy: -19.163
flat angles P-C4'-P energy: -13.648
tors. eta vs tors. theta energy: 2.468
Dist. restrs. and SS energy: 10.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 42
Temperature: 0.900000
Total energy: -502.272290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.272290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.861544 (E_RNA)
where:
Base-Base interactions energy: -344.631
where: short stacking energy: -134.369
Base-Backbone interact. energy: -0.283
local terms energy: -167.947890
where:
bonds (distance) C4'-P energy: -37.891
bonds (distance) P-C4' energy: -36.482
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -40.131
Dist. restrs. and SS energy: 10.589 (S_DIST_RNA)
chem. 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: -454.958585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.958585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.224314 (E_RNA)
where:
Base-Base interactions energy: -313.652
where: short stacking energy: -143.663
Base-Backbone interact. energy: -0.559
local terms energy: -158.374908
where:
bonds (distance) C4'-P energy: -32.471
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -26.791
flat angles P-C4'-P energy: -23.305
tors. eta vs tors. theta energy: -42.211
Dist. restrs. and SS energy: 17.266 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 42
Temperature: 1.000000
Total energy: -456.323429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.323429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.309878 (E_RNA)
where:
Base-Base interactions energy: -299.823
where: short stacking energy: -134.029
Base-Backbone interact. energy: -0.572
local terms energy: -165.915019
where:
bonds (distance) C4'-P energy: -29.984
bonds (distance) P-C4' energy: -35.415
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -21.992
tors. eta vs tors. theta energy: -43.934
Dist. restrs. and SS energy: 9.986 (S_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: 42
Temperature: 1.050000
Total energy: -372.623099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.623099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.068110 (E_RNA)
where:
Base-Base interactions energy: -230.475
where: short stacking energy: -111.849
Base-Backbone interact. energy: -0.753
local terms energy: -149.087674
where:
bonds (distance) C4'-P energy: -34.674
bonds (distance) P-C4' energy: -32.676
flat angles C4'-P-C4' energy: -31.801
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -29.337
Dist. restrs. and SS energy: 7.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 42
Temperature: 1.100000
Total energy: -400.345419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.345419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.666519 (E_RNA)
where:
Base-Base interactions energy: -257.937
where: short stacking energy: -107.215
Base-Backbone interact. energy: 0.174
local terms energy: -150.903185
where:
bonds (distance) C4'-P energy: -34.741
bonds (distance) P-C4' energy: -35.718
flat angles C4'-P-C4' energy: -30.018
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -31.055
Dist. restrs. and SS energy: 8.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 42
Temperature: 1.150000
Total energy: -295.948602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.948602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.169486 (E_RNA)
where:
Base-Base interactions energy: -173.604
where: short stacking energy: -83.428
Base-Backbone interact. energy: -0.115
local terms energy: -135.450483
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -25.260
flat angles C4'-P-C4' energy: -36.528
flat angles P-C4'-P energy: -18.544
tors. eta vs tors. theta energy: -23.350
Dist. restrs. and SS energy: 13.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 42
Temperature: 1.200000
Total energy: -322.371925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.371925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.875210 (E_RNA)
where:
Base-Base interactions energy: -211.035
where: short stacking energy: -84.462
Base-Backbone interact. energy: -0.605
local terms energy: -126.235408
where:
bonds (distance) C4'-P energy: -26.338
bonds (distance) P-C4' energy: -35.476
flat angles C4'-P-C4' energy: -28.794
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -13.937
Dist. restrs. and SS energy: 15.503 (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: 10
=====================================
Write number: 42
Temperature: 1.250000
Total energy: -241.433075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.433075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.068222 (E_RNA)
where:
Base-Base interactions energy: -146.115
where: short stacking energy: -59.090
Base-Backbone interact. energy: 0.593
local terms energy: -110.545406
where:
bonds (distance) C4'-P energy: -20.057
bonds (distance) P-C4' energy: -32.744
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -21.958
tors. eta vs tors. theta energy: -7.804
Dist. restrs. and SS energy: 14.635 (S_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: 42
Temperature: 1.300000
Total energy: -168.818326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.818326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.557901 (E_RNA)
where:
Base-Base interactions energy: -82.834
where: short stacking energy: -51.887
Base-Backbone interact. energy: 0.728
local terms energy: -101.451921
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -32.863
flat angles C4'-P-C4' energy: -15.806
flat angles P-C4'-P energy: -19.591
tors. eta vs tors. theta energy: -5.964
Dist. restrs. and SS energy: 14.740 (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: 6
=====================================
Write number: 42
Temperature: 1.350000
Total energy: -157.380172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.380172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.927925 (E_RNA)
where:
Base-Base interactions energy: -62.127
where: short stacking energy: -39.588
Base-Backbone interact. energy: -0.427
local terms energy: -107.901146
where:
bonds (distance) C4'-P energy: -35.022
bonds (distance) P-C4' energy: -33.413
flat angles C4'-P-C4' energy: -21.044
flat angles P-C4'-P energy: -20.279
tors. eta vs tors. theta energy: 1.857
Dist. restrs. and SS energy: 12.548 (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: 9
=====================================
Write number: 43
Temperature: 0.900000
Total energy: -518.165415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.165415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.105989 (E_RNA)
where:
Base-Base interactions energy: -365.931
where: short stacking energy: -158.261
Base-Backbone interact. energy: -0.789
local terms energy: -162.385897
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -28.284
flat angles C4'-P-C4' energy: -30.710
flat angles P-C4'-P energy: -29.537
tors. eta vs tors. theta energy: -44.221
Dist. restrs. and SS energy: 10.941 (S_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: 43
Temperature: 0.950000
Total energy: -462.768125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.768125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.728547 (E_RNA)
where:
Base-Base interactions energy: -302.063
where: short stacking energy: -136.437
Base-Backbone interact. energy: -0.499
local terms energy: -170.326199
where:
bonds (distance) C4'-P energy: -32.894
bonds (distance) P-C4' energy: -35.899
flat angles C4'-P-C4' energy: -36.007
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -42.555
Dist. restrs. and SS energy: 9.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 43
Temperature: 1.000000
Total energy: -435.706427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.706427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.021148 (E_RNA)
where:
Base-Base interactions energy: -285.196
where: short stacking energy: -120.426
Base-Backbone interact. energy: 0.589
local terms energy: -168.414492
where:
bonds (distance) C4'-P energy: -31.742
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -38.501
flat angles P-C4'-P energy: -24.504
tors. eta vs tors. theta energy: -40.929
Dist. restrs. and SS energy: 17.315 (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: 1
=====================================
Write number: 43
Temperature: 1.050000
Total energy: -439.886606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.886606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.320236 (E_RNA)
where:
Base-Base interactions energy: -296.496
where: short stacking energy: -124.183
Base-Backbone interact. energy: -0.256
local terms energy: -153.568781
where:
bonds (distance) C4'-P energy: -31.077
bonds (distance) P-C4' energy: -27.439
flat angles C4'-P-C4' energy: -32.322
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -42.617
Dist. restrs. and SS energy: 10.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 43
Temperature: 1.100000
Total energy: -361.150717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.150717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.918536 (E_RNA)
where:
Base-Base interactions energy: -234.680
where: short stacking energy: -98.637
Base-Backbone interact. energy: -0.559
local terms energy: -139.679217
where:
bonds (distance) C4'-P energy: -23.944
bonds (distance) P-C4' energy: -32.544
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -20.713
tors. eta vs tors. theta energy: -26.467
Dist. restrs. and SS energy: 13.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 43
Temperature: 1.150000
Total energy: -307.266481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.266481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.414010 (E_RNA)
where:
Base-Base interactions energy: -195.723
where: short stacking energy: -87.490
Base-Backbone interact. energy: 0.162
local terms energy: -126.853703
where:
bonds (distance) C4'-P energy: -22.894
bonds (distance) P-C4' energy: -32.859
flat angles C4'-P-C4' energy: -30.818
flat angles P-C4'-P energy: -22.882
tors. eta vs tors. theta energy: -17.401
Dist. restrs. and SS energy: 15.148 (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: 7
=====================================
Write number: 43
Temperature: 1.200000
Total energy: -304.389534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.389534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.162233 (E_RNA)
where:
Base-Base interactions energy: -192.360
where: short stacking energy: -82.849
Base-Backbone interact. energy: -1.064
local terms energy: -122.738288
where:
bonds (distance) C4'-P energy: -27.789
bonds (distance) P-C4' energy: -28.765
flat angles C4'-P-C4' energy: -28.691
flat angles P-C4'-P energy: -18.343
tors. eta vs tors. theta energy: -19.151
Dist. restrs. and SS energy: 11.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 43
Temperature: 1.250000
Total energy: -212.931215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.931215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.672899 (E_RNA)
where:
Base-Base interactions energy: -108.354
where: short stacking energy: -46.183
Base-Backbone interact. energy: -1.037
local terms energy: -113.281912
where:
bonds (distance) C4'-P energy: -31.847
bonds (distance) P-C4' energy: -32.138
flat angles C4'-P-C4' energy: -27.965
flat angles P-C4'-P energy: -16.941
tors. eta vs tors. theta energy: -4.390
Dist. restrs. and SS energy: 9.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 43
Temperature: 1.300000
Total energy: -158.253423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.253423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.372715 (E_RNA)
where:
Base-Base interactions energy: -76.464
where: short stacking energy: -50.446
Base-Backbone interact. energy: -0.637
local terms energy: -96.271597
where:
bonds (distance) C4'-P energy: -22.083
bonds (distance) P-C4' energy: -22.764
flat angles C4'-P-C4' energy: -23.263
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -6.528
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: 10, replica: 6
=====================================
Write number: 43
Temperature: 1.350000
Total energy: -169.763390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.763390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.994514 (E_RNA)
where:
Base-Base interactions energy: -82.299
where: short stacking energy: -53.792
Base-Backbone interact. energy: 1.788
local terms energy: -102.483186
where:
bonds (distance) C4'-P energy: -31.983
bonds (distance) P-C4' energy: -30.818
flat angles C4'-P-C4' energy: -20.462
flat angles P-C4'-P energy: -14.439
tors. eta vs tors. theta energy: -4.782
Dist. restrs. and SS energy: 13.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 44
Temperature: 0.900000
Total energy: -512.085203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.085203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.222333 (E_RNA)
where:
Base-Base interactions energy: -356.858
where: short stacking energy: -156.120
Base-Backbone interact. energy: -1.199
local terms energy: -165.165504
where:
bonds (distance) C4'-P energy: -32.277
bonds (distance) P-C4' energy: -34.047
flat angles C4'-P-C4' energy: -33.515
flat angles P-C4'-P energy: -25.538
tors. eta vs tors. theta energy: -39.788
Dist. restrs. and SS energy: 11.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 44
Temperature: 0.950000
Total energy: -458.475070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.475070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.471813 (E_RNA)
where:
Base-Base interactions energy: -311.636
where: short stacking energy: -139.866
Base-Backbone interact. energy: -0.427
local terms energy: -155.567459
where:
bonds (distance) C4'-P energy: -25.979
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -39.112
flat angles P-C4'-P energy: -16.938
tors. eta vs tors. theta energy: -41.938
Dist. restrs. and SS energy: 8.997 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 44
Temperature: 1.000000
Total energy: -445.731298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.731298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.950063 (E_RNA)
where:
Base-Base interactions energy: -313.981
where: short stacking energy: -134.795
Base-Backbone interact. energy: 5.247
local terms energy: -154.216743
where:
bonds (distance) C4'-P energy: -30.501
bonds (distance) P-C4' energy: -24.273
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -40.616
Dist. restrs. and SS energy: 17.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 44
Temperature: 1.050000
Total energy: -439.942486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.942486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.581764 (E_RNA)
where:
Base-Base interactions energy: -286.709
where: short stacking energy: -127.507
Base-Backbone interact. energy: -0.822
local terms energy: -160.051427
where:
bonds (distance) C4'-P energy: -31.053
bonds (distance) P-C4' energy: -30.028
flat angles C4'-P-C4' energy: -32.210
flat angles P-C4'-P energy: -25.453
tors. eta vs tors. theta energy: -41.307
Dist. restrs. and SS energy: 7.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 44
Temperature: 1.100000
Total energy: -414.178990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.178990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.402067 (E_RNA)
where:
Base-Base interactions energy: -285.474
where: short stacking energy: -119.631
Base-Backbone interact. energy: 1.434
local terms energy: -150.362738
where:
bonds (distance) C4'-P energy: -34.875
bonds (distance) P-C4' energy: -28.288
flat angles C4'-P-C4' energy: -30.777
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -41.483
Dist. restrs. and SS energy: 20.223 (S_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: 44
Temperature: 1.150000
Total energy: -318.689194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.954404 (E_RNA)
where:
Base-Base interactions energy: -205.599
where: short stacking energy: -103.995
Base-Backbone interact. energy: -0.489
local terms energy: -123.866337
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -24.603
flat angles C4'-P-C4' energy: -31.881
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -21.163
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: 7, replica: 7
=====================================
Write number: 44
Temperature: 1.200000
Total energy: -288.385249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.385249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.024025 (E_RNA)
where:
Base-Base interactions energy: -175.991
where: short stacking energy: -73.165
Base-Backbone interact. energy: -0.464
local terms energy: -126.568597
where:
bonds (distance) C4'-P energy: -38.035
bonds (distance) P-C4' energy: -28.223
flat angles C4'-P-C4' energy: -24.913
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -15.925
Dist. restrs. and SS energy: 14.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 44
Temperature: 1.250000
Total energy: -163.094802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.094802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.758625 (E_RNA)
where:
Base-Base interactions energy: -78.538
where: short stacking energy: -40.040
Base-Backbone interact. energy: 1.926
local terms energy: -101.146303
where:
bonds (distance) C4'-P energy: -26.542
bonds (distance) P-C4' energy: -27.688
flat angles C4'-P-C4' energy: -29.938
flat angles P-C4'-P energy: -14.528
tors. eta vs tors. theta energy: -2.450
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: 9, replica: 6
=====================================
Write number: 44
Temperature: 1.300000
Total energy: -229.172019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.172019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.699207 (E_RNA)
where:
Base-Base interactions energy: -135.650
where: short stacking energy: -75.168
Base-Backbone interact. energy: 0.031
local terms energy: -106.080542
where:
bonds (distance) C4'-P energy: -24.324
bonds (distance) P-C4' energy: -29.779
flat angles C4'-P-C4' energy: -20.092
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -16.618
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: 10, replica: 8
=====================================
Write number: 44
Temperature: 1.350000
Total energy: -127.140723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.140723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.422029 (E_RNA)
where:
Base-Base interactions energy: -44.933
where: short stacking energy: -37.619
Base-Backbone interact. energy: 0.097
local terms energy: -90.585887
where:
bonds (distance) C4'-P energy: -24.277
bonds (distance) P-C4' energy: -25.257
flat angles C4'-P-C4' energy: -19.310
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -5.086
Dist. restrs. and SS energy: 8.281 (S_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: 45
Temperature: 0.900000
Total energy: -513.830708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.830708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.365391 (E_RNA)
where:
Base-Base interactions energy: -350.002
where: short stacking energy: -161.756
Base-Backbone interact. energy: -1.457
local terms energy: -174.906870
where:
bonds (distance) C4'-P energy: -33.765
bonds (distance) P-C4' energy: -33.364
flat angles C4'-P-C4' energy: -41.135
flat angles P-C4'-P energy: -20.020
tors. eta vs tors. theta energy: -46.624
Dist. restrs. and SS energy: 12.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 45
Temperature: 0.950000
Total energy: -454.467289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.467289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.928859 (E_RNA)
where:
Base-Base interactions energy: -313.315
where: short stacking energy: -139.292
Base-Backbone interact. energy: -0.994
local terms energy: -159.498116
where:
bonds (distance) C4'-P energy: -35.228
bonds (distance) P-C4' energy: -27.889
flat angles C4'-P-C4' energy: -37.054
flat angles P-C4'-P energy: -24.080
tors. eta vs tors. theta energy: -35.247
Dist. restrs. and SS energy: 18.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 45
Temperature: 1.000000
Total energy: -445.677576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.677576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.589892 (E_RNA)
where:
Base-Base interactions energy: -297.088
where: short stacking energy: -119.552
Base-Backbone interact. energy: 1.935
local terms energy: -159.436757
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -35.202
flat angles C4'-P-C4' energy: -35.733
flat angles P-C4'-P energy: -20.365
tors. eta vs tors. theta energy: -41.154
Dist. restrs. and SS energy: 8.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 45
Temperature: 1.050000
Total energy: -431.737945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.737945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.806086 (E_RNA)
where:
Base-Base interactions energy: -289.104
where: short stacking energy: -123.304
Base-Backbone interact. energy: -0.988
local terms energy: -154.713275
where:
bonds (distance) C4'-P energy: -31.243
bonds (distance) P-C4' energy: -34.927
flat angles C4'-P-C4' energy: -29.493
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -39.481
Dist. restrs. and SS energy: 13.068 (S_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: 45
Temperature: 1.100000
Total energy: -412.442678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.442678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.914486 (E_RNA)
where:
Base-Base interactions energy: -270.307
where: short stacking energy: -113.572
Base-Backbone interact. energy: -1.931
local terms energy: -152.657434
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -33.749
flat angles C4'-P-C4' energy: -32.776
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -35.998
Dist. restrs. and SS energy: 11.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 45
Temperature: 1.150000
Total energy: -331.428028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.428028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.141627 (E_RNA)
where:
Base-Base interactions energy: -209.152
where: short stacking energy: -107.728
Base-Backbone interact. energy: -0.362
local terms energy: -134.627101
where:
bonds (distance) C4'-P energy: -33.630
bonds (distance) P-C4' energy: -28.573
flat angles C4'-P-C4' energy: -33.472
flat angles P-C4'-P energy: -16.954
tors. eta vs tors. theta energy: -21.998
Dist. restrs. and SS energy: 12.714 (S_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: 45
Temperature: 1.200000
Total energy: -317.145255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.145255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.363514 (E_RNA)
where:
Base-Base interactions energy: -199.100
where: short stacking energy: -84.147
Base-Backbone interact. energy: -0.064
local terms energy: -134.199773
where:
bonds (distance) C4'-P energy: -23.776
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -31.860
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -24.103
Dist. restrs. and SS energy: 16.218 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 45
Temperature: 1.250000
Total energy: -230.959913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.959913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.074048 (E_RNA)
where:
Base-Base interactions energy: -141.462
where: short stacking energy: -86.974
Base-Backbone interact. energy: -0.403
local terms energy: -109.208935
where:
bonds (distance) C4'-P energy: -20.850
bonds (distance) P-C4' energy: -22.988
flat angles C4'-P-C4' energy: -26.450
flat angles P-C4'-P energy: -16.655
tors. eta vs tors. theta energy: -22.266
Dist. restrs. and SS energy: 20.114 (S_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: 45
Temperature: 1.300000
Total energy: -159.072935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.072935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.443032 (E_RNA)
where:
Base-Base interactions energy: -69.854
where: short stacking energy: -34.835
Base-Backbone interact. energy: -0.409
local terms energy: -106.179831
where:
bonds (distance) C4'-P energy: -29.031
bonds (distance) P-C4' energy: -32.755
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -3.891
Dist. restrs. and SS energy: 17.370 (S_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: -154.915775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.915775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.061275 (E_RNA)
where:
Base-Base interactions energy: -73.550
where: short stacking energy: -48.136
Base-Backbone interact. energy: -1.472
local terms energy: -90.039367
where:
bonds (distance) C4'-P energy: -29.159
bonds (distance) P-C4' energy: -30.660
flat angles C4'-P-C4' energy: -20.715
flat angles P-C4'-P energy: -8.731
tors. eta vs tors. theta energy: -0.773
Dist. restrs. and SS energy: 10.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 46
Temperature: 0.900000
Total energy: -512.399309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.399309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.190416 (E_RNA)
where:
Base-Base interactions energy: -363.545
where: short stacking energy: -148.705
Base-Backbone interact. energy: 0.069
local terms energy: -159.714501
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -38.466
flat angles C4'-P-C4' energy: -30.952
flat angles P-C4'-P energy: -19.078
tors. eta vs tors. theta energy: -45.583
Dist. restrs. and SS energy: 10.791 (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: 46
Temperature: 0.950000
Total energy: -440.285456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.285456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.244370 (E_RNA)
where:
Base-Base interactions energy: -298.480
where: short stacking energy: -118.589
Base-Backbone interact. energy: -0.791
local terms energy: -159.223523
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -32.149
flat angles C4'-P-C4' energy: -35.719
flat angles P-C4'-P energy: -27.211
tors. eta vs tors. theta energy: -35.610
Dist. restrs. and SS energy: 17.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 46
Temperature: 1.000000
Total energy: -439.988416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.988416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.634749 (E_RNA)
where:
Base-Base interactions energy: -295.805
where: short stacking energy: -123.886
Base-Backbone interact. energy: 0.201
local terms energy: -156.030642
where:
bonds (distance) C4'-P energy: -31.201
bonds (distance) P-C4' energy: -33.007
flat angles C4'-P-C4' energy: -31.817
flat angles P-C4'-P energy: -23.264
tors. eta vs tors. theta energy: -36.742
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: 4, replica: 1
=====================================
Write number: 46
Temperature: 1.050000
Total energy: -427.829121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.829121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.119897 (E_RNA)
where:
Base-Base interactions energy: -285.948
where: short stacking energy: -143.311
Base-Backbone interact. energy: -0.605
local terms energy: -151.567158
where:
bonds (distance) C4'-P energy: -31.074
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -35.558
flat angles P-C4'-P energy: -17.013
tors. eta vs tors. theta energy: -36.969
Dist. restrs. and SS energy: 10.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 46
Temperature: 1.100000
Total energy: -361.263946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.263946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.655736 (E_RNA)
where:
Base-Base interactions energy: -233.427
where: short stacking energy: -110.380
Base-Backbone interact. energy: 1.253
local terms energy: -140.481505
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -20.331
tors. eta vs tors. theta energy: -29.182
Dist. restrs. and SS energy: 11.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 46
Temperature: 1.150000
Total energy: -380.539103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.539103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.031468 (E_RNA)
where:
Base-Base interactions energy: -243.710
where: short stacking energy: -107.469
Base-Backbone interact. energy: -0.762
local terms energy: -148.608103
where:
bonds (distance) C4'-P energy: -33.258
bonds (distance) P-C4' energy: -30.320
flat angles C4'-P-C4' energy: -31.274
flat angles P-C4'-P energy: -21.038
tors. eta vs tors. theta energy: -32.718
Dist. restrs. and SS energy: 12.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 46
Temperature: 1.200000
Total energy: -267.972419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.972419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.837916 (E_RNA)
where:
Base-Base interactions energy: -153.816
where: short stacking energy: -92.781
Base-Backbone interact. energy: 0.708
local terms energy: -135.729850
where:
bonds (distance) C4'-P energy: -28.913
bonds (distance) P-C4' energy: -36.088
flat angles C4'-P-C4' energy: -30.527
flat angles P-C4'-P energy: -19.441
tors. eta vs tors. theta energy: -20.761
Dist. restrs. and SS energy: 20.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 46
Temperature: 1.250000
Total energy: -230.461382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.197630 (E_RNA)
where:
Base-Base interactions energy: -125.546
where: short stacking energy: -61.178
Base-Backbone interact. energy: -1.571
local terms energy: -118.081150
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -28.724
flat angles P-C4'-P energy: -15.632
tors. eta vs tors. theta energy: -13.522
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: 10
=====================================
Write number: 46
Temperature: 1.300000
Total energy: -177.542322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.542322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.478645 (E_RNA)
where:
Base-Base interactions energy: -88.020
where: short stacking energy: -52.324
Base-Backbone interact. energy: -0.562
local terms energy: -96.897186
where:
bonds (distance) C4'-P energy: -23.205
bonds (distance) P-C4' energy: -30.137
flat angles C4'-P-C4' energy: -22.327
flat angles P-C4'-P energy: -13.890
tors. eta vs tors. theta energy: -7.338
Dist. restrs. and SS energy: 7.936 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 46
Temperature: 1.350000
Total energy: -143.619649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.619649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.604375 (E_RNA)
where:
Base-Base interactions energy: -54.600
where: short stacking energy: -43.905
Base-Backbone interact. energy: -0.703
local terms energy: -104.300820
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -29.238
flat angles P-C4'-P energy: -16.164
tors. eta vs tors. theta energy: -5.117
Dist. restrs. and SS energy: 15.985 (S_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: 47
Temperature: 0.900000
Total energy: -507.424135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.424135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.163515 (E_RNA)
where:
Base-Base interactions energy: -355.010
where: short stacking energy: -158.946
Base-Backbone interact. energy: -0.695
local terms energy: -165.458600
where:
bonds (distance) C4'-P energy: -27.477
bonds (distance) P-C4' energy: -35.813
flat angles C4'-P-C4' energy: -32.314
flat angles P-C4'-P energy: -22.484
tors. eta vs tors. theta energy: -47.370
Dist. restrs. and SS energy: 13.739 (S_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: 47
Temperature: 0.950000
Total energy: -465.238540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.238540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.931891 (E_RNA)
where:
Base-Base interactions energy: -310.233
where: short stacking energy: -139.717
Base-Backbone interact. energy: -0.385
local terms energy: -162.313159
where:
bonds (distance) C4'-P energy: -30.630
bonds (distance) P-C4' energy: -25.757
flat angles C4'-P-C4' energy: -33.346
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -45.531
Dist. restrs. and SS energy: 7.693 (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: 47
Temperature: 1.000000
Total energy: -438.344690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.344690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.397490 (E_RNA)
where:
Base-Base interactions energy: -291.504
where: short stacking energy: -115.503
Base-Backbone interact. energy: -1.627
local terms energy: -158.223109
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -34.016
flat angles C4'-P-C4' energy: -39.081
flat angles P-C4'-P energy: -20.571
tors. eta vs tors. theta energy: -32.655
Dist. restrs. and SS energy: 12.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 47
Temperature: 1.050000
Total energy: -425.069239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.069239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.424506 (E_RNA)
where:
Base-Base interactions energy: -273.521
where: short stacking energy: -121.251
Base-Backbone interact. energy: -0.790
local terms energy: -157.113787
where:
bonds (distance) C4'-P energy: -32.228
bonds (distance) P-C4' energy: -30.483
flat angles C4'-P-C4' energy: -34.667
flat angles P-C4'-P energy: -23.402
tors. eta vs tors. theta energy: -36.334
Dist. restrs. and SS energy: 6.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 47
Temperature: 1.100000
Total energy: -369.137014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.137014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.050241 (E_RNA)
where:
Base-Base interactions energy: -250.471
where: short stacking energy: -121.204
Base-Backbone interact. energy: -0.156
local terms energy: -132.423827
where:
bonds (distance) C4'-P energy: -29.089
bonds (distance) P-C4' energy: -28.100
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -9.804
tors. eta vs tors. theta energy: -37.257
Dist. restrs. and SS energy: 13.913 (S_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: 47
Temperature: 1.150000
Total energy: -336.434076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.434076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.329961 (E_RNA)
where:
Base-Base interactions energy: -218.820
where: short stacking energy: -87.915
Base-Backbone interact. energy: -0.574
local terms energy: -134.935288
where:
bonds (distance) C4'-P energy: -29.832
bonds (distance) P-C4' energy: -32.428
flat angles C4'-P-C4' energy: -35.021
flat angles P-C4'-P energy: -13.695
tors. eta vs tors. theta energy: -23.959
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: 6
=====================================
Write number: 47
Temperature: 1.200000
Total energy: -262.329819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.329819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.212066 (E_RNA)
where:
Base-Base interactions energy: -174.958
where: short stacking energy: -70.049
Base-Backbone interact. energy: 0.654
local terms energy: -110.907910
where:
bonds (distance) C4'-P energy: -27.611
bonds (distance) P-C4' energy: -29.215
flat angles C4'-P-C4' energy: -30.486
flat angles P-C4'-P energy: -11.302
tors. eta vs tors. theta energy: -12.295
Dist. restrs. and SS energy: 22.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 47
Temperature: 1.250000
Total energy: -188.887616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.887616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.331700 (E_RNA)
where:
Base-Base interactions energy: -85.255
where: short stacking energy: -50.668
Base-Backbone interact. energy: -0.760
local terms energy: -119.316538
where:
bonds (distance) C4'-P energy: -31.937
bonds (distance) P-C4' energy: -24.973
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -22.026
tors. eta vs tors. theta energy: -9.077
Dist. restrs. and SS energy: 16.444 (S_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: 47
Temperature: 1.300000
Total energy: -246.998481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.998481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.483222 (E_RNA)
where:
Base-Base interactions energy: -129.650
where: short stacking energy: -68.761
Base-Backbone interact. energy: 2.220
local terms energy: -130.053218
where:
bonds (distance) C4'-P energy: -33.266
bonds (distance) P-C4' energy: -35.416
flat angles C4'-P-C4' energy: -28.135
flat angles P-C4'-P energy: -14.762
tors. eta vs tors. theta energy: -18.474
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: 10, replica: 8
=====================================
Write number: 47
Temperature: 1.350000
Total energy: -183.249179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.249179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.087200 (E_RNA)
where:
Base-Base interactions energy: -98.791
where: short stacking energy: -37.524
Base-Backbone interact. energy: -2.376
local terms energy: -94.919387
where:
bonds (distance) C4'-P energy: -32.526
bonds (distance) P-C4' energy: -29.768
flat angles C4'-P-C4' energy: -24.179
flat angles P-C4'-P energy: -10.424
tors. eta vs tors. theta energy: 1.978
Dist. restrs. and SS energy: 12.838 (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: 9
=====================================
Write number: 48
Temperature: 0.900000
Total energy: -502.380506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.380506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.989774 (E_RNA)
where:
Base-Base interactions energy: -342.303
where: short stacking energy: -150.766
Base-Backbone interact. energy: -0.815
local terms energy: -173.294790
where:
bonds (distance) C4'-P energy: -33.951
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -35.881
flat angles P-C4'-P energy: -28.237
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 12.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 48
Temperature: 0.950000
Total energy: -464.500379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.500379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.842943 (E_RNA)
where:
Base-Base interactions energy: -310.450
where: short stacking energy: -134.870
Base-Backbone interact. energy: -0.650
local terms energy: -159.742847
where:
bonds (distance) C4'-P energy: -31.432
bonds (distance) P-C4' energy: -30.899
flat angles C4'-P-C4' energy: -30.689
flat angles P-C4'-P energy: -23.196
tors. eta vs tors. theta energy: -43.527
Dist. restrs. and SS energy: 6.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 48
Temperature: 1.000000
Total energy: -430.837223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.837223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.220386 (E_RNA)
where:
Base-Base interactions energy: -280.084
where: short stacking energy: -121.692
Base-Backbone interact. energy: -1.137
local terms energy: -160.999343
where:
bonds (distance) C4'-P energy: -33.368
bonds (distance) P-C4' energy: -31.563
flat angles C4'-P-C4' energy: -34.968
flat angles P-C4'-P energy: -25.080
tors. eta vs tors. theta energy: -36.020
Dist. restrs. and SS energy: 11.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 48
Temperature: 1.050000
Total energy: -433.672202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.672202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.709667 (E_RNA)
where:
Base-Base interactions energy: -284.818
where: short stacking energy: -115.155
Base-Backbone interact. energy: -1.124
local terms energy: -160.767207
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -36.865
flat angles C4'-P-C4' energy: -35.464
flat angles P-C4'-P energy: -22.669
tors. eta vs tors. theta energy: -35.999
Dist. restrs. and SS energy: 13.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 48
Temperature: 1.100000
Total energy: -379.439846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.439846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.667375 (E_RNA)
where:
Base-Base interactions energy: -256.605
where: short stacking energy: -126.572
Base-Backbone interact. energy: -0.719
local terms energy: -139.343647
where:
bonds (distance) C4'-P energy: -21.810
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -33.108
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -33.511
Dist. restrs. and SS energy: 17.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 48
Temperature: 1.150000
Total energy: -373.313159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.313159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.371123 (E_RNA)
where:
Base-Base interactions energy: -264.511
where: short stacking energy: -100.006
Base-Backbone interact. energy: -0.195
local terms energy: -115.664506
where:
bonds (distance) C4'-P energy: -19.159
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -33.139
flat angles P-C4'-P energy: -14.887
tors. eta vs tors. theta energy: -22.469
Dist. restrs. and SS energy: 7.058 (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: 6
=====================================
Write number: 48
Temperature: 1.200000
Total energy: -293.738394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.738394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.559557 (E_RNA)
where:
Base-Base interactions energy: -202.757
where: short stacking energy: -92.097
Base-Backbone interact. energy: -0.931
local terms energy: -112.871597
where:
bonds (distance) C4'-P energy: -18.938
bonds (distance) P-C4' energy: -29.926
flat angles C4'-P-C4' energy: -25.812
flat angles P-C4'-P energy: -24.157
tors. eta vs tors. theta energy: -14.039
Dist. restrs. and SS energy: 22.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 48
Temperature: 1.250000
Total energy: -163.109266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.109266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.507419 (E_RNA)
where:
Base-Base interactions energy: -76.756
where: short stacking energy: -47.782
Base-Backbone interact. energy: 0.780
local terms energy: -101.531090
where:
bonds (distance) C4'-P energy: -27.990
bonds (distance) P-C4' energy: -32.320
flat angles C4'-P-C4' energy: -21.016
flat angles P-C4'-P energy: -12.838
tors. eta vs tors. theta energy: -7.368
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: 9, replica: 8
=====================================
Write number: 48
Temperature: 1.300000
Total energy: -191.276852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.276852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.783161 (E_RNA)
where:
Base-Base interactions energy: -97.238
where: short stacking energy: -47.522
Base-Backbone interact. energy: -2.565
local terms energy: -105.979272
where:
bonds (distance) C4'-P energy: -31.481
bonds (distance) P-C4' energy: -33.384
flat angles C4'-P-C4' energy: -23.013
flat angles P-C4'-P energy: -15.817
tors. eta vs tors. theta energy: -2.285
Dist. restrs. and SS energy: 14.506 (S_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: 48
Temperature: 1.350000
Total energy: -151.003558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.003558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.565019 (E_RNA)
where:
Base-Base interactions energy: -81.065
where: short stacking energy: -47.730
Base-Backbone interact. energy: 0.000
local terms energy: -83.499645
where:
bonds (distance) C4'-P energy: -16.367
bonds (distance) P-C4' energy: -35.967
flat angles C4'-P-C4' energy: -16.206
flat angles P-C4'-P energy: -14.211
tors. eta vs tors. theta energy: -0.748
Dist. restrs. and SS energy: 13.561 (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: 9
=====================================
Write number: 49
Temperature: 0.900000
Total energy: -515.501980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.501980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.232833 (E_RNA)
where:
Base-Base interactions energy: -355.682
where: short stacking energy: -154.397
Base-Backbone interact. energy: -1.014
local terms energy: -171.536848
where:
bonds (distance) C4'-P energy: -33.414
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -32.188
flat angles P-C4'-P energy: -25.681
tors. eta vs tors. theta energy: -47.971
Dist. restrs. and SS energy: 12.731 (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: 1
=====================================
Write number: 49
Temperature: 0.950000
Total energy: -475.231909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.231909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.379250 (E_RNA)
where:
Base-Base interactions energy: -319.727
where: short stacking energy: -141.079
Base-Backbone interact. energy: -0.075
local terms energy: -162.576697
where:
bonds (distance) C4'-P energy: -26.804
bonds (distance) P-C4' energy: -28.189
flat angles C4'-P-C4' energy: -38.110
flat angles P-C4'-P energy: -27.500
tors. eta vs tors. theta energy: -41.974
Dist. restrs. and SS energy: 7.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 49
Temperature: 1.000000
Total energy: -474.474256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.474256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.330720 (E_RNA)
where:
Base-Base interactions energy: -316.141
where: short stacking energy: -142.494
Base-Backbone interact. energy: -1.958
local terms energy: -164.231550
where:
bonds (distance) C4'-P energy: -30.265
bonds (distance) P-C4' energy: -36.438
flat angles C4'-P-C4' energy: -31.065
flat angles P-C4'-P energy: -21.650
tors. eta vs tors. theta energy: -44.813
Dist. restrs. and SS energy: 7.856 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 49
Temperature: 1.050000
Total energy: -397.570886 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.570886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.209442 (E_RNA)
where:
Base-Base interactions energy: -248.988
where: short stacking energy: -127.394
Base-Backbone interact. energy: -0.186
local terms energy: -164.035743
where:
bonds (distance) C4'-P energy: -32.487
bonds (distance) P-C4' energy: -35.508
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -22.743
tors. eta vs tors. theta energy: -39.330
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: 5, replica: 2
=====================================
Write number: 49
Temperature: 1.100000
Total energy: -416.228697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.228697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.712679 (E_RNA)
where:
Base-Base interactions energy: -281.930
where: short stacking energy: -123.700
Base-Backbone interact. energy: -0.307
local terms energy: -145.475589
where:
bonds (distance) C4'-P energy: -30.127
bonds (distance) P-C4' energy: -37.350
flat angles C4'-P-C4' energy: -24.636
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -34.342
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: 6, replica: 5
=====================================
Write number: 49
Temperature: 1.150000
Total energy: -398.289043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.289043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.864424 (E_RNA)
where:
Base-Base interactions energy: -274.045
where: short stacking energy: -117.911
Base-Backbone interact. energy: -0.124
local terms energy: -135.696244
where:
bonds (distance) C4'-P energy: -30.100
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -25.851
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -33.281
Dist. restrs. and SS energy: 11.575 (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: 6
=====================================
Write number: 49
Temperature: 1.200000
Total energy: -264.428640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.428640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.689518 (E_RNA)
where:
Base-Base interactions energy: -154.889
where: short stacking energy: -84.070
Base-Backbone interact. energy: -0.464
local terms energy: -128.336139
where:
bonds (distance) C4'-P energy: -35.803
bonds (distance) P-C4' energy: -33.143
flat angles C4'-P-C4' energy: -27.614
flat angles P-C4'-P energy: -19.380
tors. eta vs tors. theta energy: -12.396
Dist. restrs. and SS energy: 19.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 49
Temperature: 1.250000
Total energy: -206.657946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.657946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.081205 (E_RNA)
where:
Base-Base interactions energy: -107.643
where: short stacking energy: -61.612
Base-Backbone interact. energy: -0.573
local terms energy: -118.865219
where:
bonds (distance) C4'-P energy: -33.497
bonds (distance) P-C4' energy: -37.366
flat angles C4'-P-C4' energy: -25.129
flat angles P-C4'-P energy: -21.682
tors. eta vs tors. theta energy: -1.192
Dist. restrs. and SS energy: 20.423 (S_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: -201.141693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.141693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.442177 (E_RNA)
where:
Base-Base interactions energy: -119.794
where: short stacking energy: -60.425
Base-Backbone interact. energy: -0.713
local terms energy: -90.934982
where:
bonds (distance) C4'-P energy: -16.149
bonds (distance) P-C4' energy: -31.773
flat angles C4'-P-C4' energy: -21.844
flat angles P-C4'-P energy: -20.876
tors. eta vs tors. theta energy: -0.294
Dist. restrs. and SS energy: 10.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 49
Temperature: 1.350000
Total energy: -156.681629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.681629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.914331 (E_RNA)
where:
Base-Base interactions energy: -70.548
where: short stacking energy: -47.441
Base-Backbone interact. energy: -0.615
local terms energy: -99.750648
where:
bonds (distance) C4'-P energy: -32.939
bonds (distance) P-C4' energy: -33.106
flat angles C4'-P-C4' energy: -16.238
flat angles P-C4'-P energy: -12.192
tors. eta vs tors. theta energy: -5.276
Dist. restrs. and SS energy: 14.233 (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: 9
=====================================
Write number: 50
Temperature: 0.900000
Total energy: -506.641217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.641217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.866691 (E_RNA)
where:
Base-Base interactions energy: -342.917
where: short stacking energy: -140.200
Base-Backbone interact. energy: -0.295
local terms energy: -176.690128
where:
bonds (distance) C4'-P energy: -37.210
bonds (distance) P-C4' energy: -31.011
flat angles C4'-P-C4' energy: -37.145
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -47.754
Dist. restrs. and SS energy: 13.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 50
Temperature: 0.950000
Total energy: -496.414183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.414183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.259927 (E_RNA)
where:
Base-Base interactions energy: -333.199
where: short stacking energy: -142.698
Base-Backbone interact. energy: -1.194
local terms energy: -170.867218
where:
bonds (distance) C4'-P energy: -32.166
bonds (distance) P-C4' energy: -31.216
flat angles C4'-P-C4' energy: -34.847
flat angles P-C4'-P energy: -25.308
tors. eta vs tors. theta energy: -47.330
Dist. restrs. and SS energy: 8.846 (S_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: 50
Temperature: 1.000000
Total energy: -458.352581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.352581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.832663 (E_RNA)
where:
Base-Base interactions energy: -298.796
where: short stacking energy: -145.973
Base-Backbone interact. energy: 0.033
local terms energy: -168.069276
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -36.552
flat angles C4'-P-C4' energy: -30.747
flat angles P-C4'-P energy: -26.224
tors. eta vs tors. theta energy: -45.977
Dist. restrs. and SS energy: 8.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 50
Temperature: 1.050000
Total energy: -361.438175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.438175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.168353 (E_RNA)
where:
Base-Base interactions energy: -230.093
where: short stacking energy: -111.797
Base-Backbone interact. energy: 0.052
local terms energy: -148.127088
where:
bonds (distance) C4'-P energy: -30.381
bonds (distance) P-C4' energy: -34.022
flat angles C4'-P-C4' energy: -32.875
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -27.964
Dist. restrs. and SS energy: 16.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 50
Temperature: 1.100000
Total energy: -418.776687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.776687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.200589 (E_RNA)
where:
Base-Base interactions energy: -282.048
where: short stacking energy: -117.339
Base-Backbone interact. energy: 0.151
local terms energy: -147.303803
where:
bonds (distance) C4'-P energy: -24.975
bonds (distance) P-C4' energy: -32.002
flat angles C4'-P-C4' energy: -34.025
flat angles P-C4'-P energy: -20.237
tors. eta vs tors. theta energy: -36.065
Dist. restrs. and SS energy: 10.424 (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: 2
=====================================
Write number: 50
Temperature: 1.150000
Total energy: -412.025634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.025634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.197543 (E_RNA)
where:
Base-Base interactions energy: -273.266
where: short stacking energy: -118.167
Base-Backbone interact. energy: -0.508
local terms energy: -149.423803
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -31.674
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -35.247
Dist. restrs. and SS energy: 11.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 50
Temperature: 1.200000
Total energy: -255.278727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.278727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.834423 (E_RNA)
where:
Base-Base interactions energy: -159.554
where: short stacking energy: -61.593
Base-Backbone interact. energy: -1.416
local terms energy: -113.864364
where:
bonds (distance) C4'-P energy: -34.665
bonds (distance) P-C4' energy: -26.693
flat angles C4'-P-C4' energy: -23.139
flat angles P-C4'-P energy: -17.291
tors. eta vs tors. theta energy: -12.077
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: 8, replica: 10
=====================================
Write number: 50
Temperature: 1.250000
Total energy: -175.053063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.053063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.887565 (E_RNA)
where:
Base-Base interactions energy: -104.919
where: short stacking energy: -61.295
Base-Backbone interact. energy: 1.303
local terms energy: -97.861478
where:
bonds (distance) C4'-P energy: -21.472
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -18.628
flat angles P-C4'-P energy: -15.895
tors. eta vs tors. theta energy: -8.216
Dist. restrs. and SS energy: 25.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 50
Temperature: 1.300000
Total energy: -165.705198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.705198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.688690 (E_RNA)
where:
Base-Base interactions energy: -86.968
where: short stacking energy: -52.391
Base-Backbone interact. energy: -1.295
local terms energy: -92.425545
where:
bonds (distance) C4'-P energy: -29.769
bonds (distance) P-C4' energy: -25.417
flat angles C4'-P-C4' energy: -25.717
flat angles P-C4'-P energy: -7.855
tors. eta vs tors. theta energy: -3.667
Dist. restrs. and SS energy: 14.983 (S_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: 50
Temperature: 1.350000
Total energy: -224.419402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.419402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.068913 (E_RNA)
where:
Base-Base interactions energy: -134.563
where: short stacking energy: -59.033
Base-Backbone interact. energy: -0.620
local terms energy: -101.886262
where:
bonds (distance) C4'-P energy: -32.736
bonds (distance) P-C4' energy: -19.304
flat angles C4'-P-C4' energy: -22.562
flat angles P-C4'-P energy: -16.351
tors. eta vs tors. theta energy: -10.933
Dist. restrs. and SS energy: 12.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 51
Temperature: 0.900000
Total energy: -505.115522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.115522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.313073 (E_RNA)
where:
Base-Base interactions energy: -348.377
where: short stacking energy: -134.498
Base-Backbone interact. energy: -0.988
local terms energy: -166.604820
where:
bonds (distance) C4'-P energy: -32.716
bonds (distance) P-C4' energy: -34.137
flat angles C4'-P-C4' energy: -32.453
flat angles P-C4'-P energy: -23.864
tors. eta vs tors. theta energy: -43.434
Dist. restrs. and SS energy: 10.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.657 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 51
Temperature: 0.950000
Total energy: -477.666221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.666221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.375276 (E_RNA)
where:
Base-Base interactions energy: -328.182
where: short stacking energy: -152.424
Base-Backbone interact. energy: -0.402
local terms energy: -158.791835
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -35.109
flat angles P-C4'-P energy: -18.650
tors. eta vs tors. theta energy: -47.032
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: 3, replica: 1
=====================================
Write number: 51
Temperature: 1.000000
Total energy: -471.319105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.319105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.337209 (E_RNA)
where:
Base-Base interactions energy: -321.858
where: short stacking energy: -139.160
Base-Backbone interact. energy: -1.671
local terms energy: -155.808249
where:
bonds (distance) C4'-P energy: -31.474
bonds (distance) P-C4' energy: -35.153
flat angles C4'-P-C4' energy: -29.459
flat angles P-C4'-P energy: -15.171
tors. eta vs tors. theta energy: -44.551
Dist. restrs. and SS energy: 8.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 51
Temperature: 1.050000
Total energy: -419.869544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.869544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.570264 (E_RNA)
where:
Base-Base interactions energy: -283.970
where: short stacking energy: -127.315
Base-Backbone interact. energy: -0.546
local terms energy: -148.054367
where:
bonds (distance) C4'-P energy: -24.829
bonds (distance) P-C4' energy: -35.457
flat angles C4'-P-C4' energy: -28.796
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -44.077
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: 5, replica: 4
=====================================
Write number: 51
Temperature: 1.100000
Total energy: -382.625215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.625215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.081105 (E_RNA)
where:
Base-Base interactions energy: -260.599
where: short stacking energy: -111.899
Base-Backbone interact. energy: -0.798
local terms energy: -133.683730
where:
bonds (distance) C4'-P energy: -20.700
bonds (distance) P-C4' energy: -26.998
flat angles C4'-P-C4' energy: -39.227
flat angles P-C4'-P energy: -17.057
tors. eta vs tors. theta energy: -29.701
Dist. restrs. and SS energy: 12.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 51
Temperature: 1.150000
Total energy: -371.651586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.651586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.012620 (E_RNA)
where:
Base-Base interactions energy: -255.019
where: short stacking energy: -109.181
Base-Backbone interact. energy: 0.152
local terms energy: -131.144763
where:
bonds (distance) C4'-P energy: -27.502
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -31.314
flat angles P-C4'-P energy: -15.064
tors. eta vs tors. theta energy: -25.849
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: 7, replica: 6
=====================================
Write number: 51
Temperature: 1.200000
Total energy: -275.489567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.489567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.289917 (E_RNA)
where:
Base-Base interactions energy: -164.256
where: short stacking energy: -69.797
Base-Backbone interact. energy: -0.089
local terms energy: -128.944745
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -26.242
flat angles C4'-P-C4' energy: -28.008
flat angles P-C4'-P energy: -21.915
tors. eta vs tors. theta energy: -21.790
Dist. restrs. and SS energy: 17.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 51
Temperature: 1.250000
Total energy: -183.151289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.151289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.847595 (E_RNA)
where:
Base-Base interactions energy: -84.100
where: short stacking energy: -61.070
Base-Backbone interact. energy: -0.788
local terms energy: -108.960236
where:
bonds (distance) C4'-P energy: -24.041
bonds (distance) P-C4' energy: -31.179
flat angles C4'-P-C4' energy: -28.345
flat angles P-C4'-P energy: -14.320
tors. eta vs tors. theta energy: -11.075
Dist. restrs. and SS energy: 10.696 (S_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: 51
Temperature: 1.300000
Total energy: -178.553583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.553583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.129525 (E_RNA)
where:
Base-Base interactions energy: -84.873
where: short stacking energy: -53.010
Base-Backbone interact. energy: -0.594
local terms energy: -113.662805
where:
bonds (distance) C4'-P energy: -28.360
bonds (distance) P-C4' energy: -28.395
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -14.309
tors. eta vs tors. theta energy: -11.707
Dist. restrs. and SS energy: 20.576 (S_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: 51
Temperature: 1.350000
Total energy: -142.919915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.919915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.093730 (E_RNA)
where:
Base-Base interactions energy: -58.088
where: short stacking energy: -46.178
Base-Backbone interact. energy: -0.580
local terms energy: -97.425737
where:
bonds (distance) C4'-P energy: -24.064
bonds (distance) P-C4' energy: -28.354
flat angles C4'-P-C4' energy: -24.983
flat angles P-C4'-P energy: -14.415
tors. eta vs tors. theta energy: -5.610
Dist. restrs. and SS energy: 13.174 (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: 52
Temperature: 0.900000
Total energy: -483.156198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.156198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.881293 (E_RNA)
where:
Base-Base interactions energy: -314.427
where: short stacking energy: -144.414
Base-Backbone interact. energy: -0.383
local terms energy: -175.070970
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -37.178
flat angles C4'-P-C4' energy: -38.823
flat angles P-C4'-P energy: -28.794
tors. eta vs tors. theta energy: -39.991
Dist. restrs. and SS energy: 6.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 52
Temperature: 0.950000
Total energy: -509.929860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.929860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.785579 (E_RNA)
where:
Base-Base interactions energy: -357.129
where: short stacking energy: -162.594
Base-Backbone interact. energy: 2.117
local terms energy: -167.773381
where:
bonds (distance) C4'-P energy: -35.200
bonds (distance) P-C4' energy: -28.349
flat angles C4'-P-C4' energy: -36.571
flat angles P-C4'-P energy: -24.736
tors. eta vs tors. theta energy: -42.917
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: 3, replica: 1
=====================================
Write number: 52
Temperature: 1.000000
Total energy: -466.539003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.539003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.661688 (E_RNA)
where:
Base-Base interactions energy: -307.312
where: short stacking energy: -146.486
Base-Backbone interact. energy: -1.272
local terms energy: -165.077110
where:
bonds (distance) C4'-P energy: -27.118
bonds (distance) P-C4' energy: -29.473
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -23.853
tors. eta vs tors. theta energy: -51.147
Dist. restrs. and SS energy: 7.123 (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: 5
=====================================
Write number: 52
Temperature: 1.050000
Total energy: -442.925448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.925448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.620381 (E_RNA)
where:
Base-Base interactions energy: -295.065
where: short stacking energy: -141.300
Base-Backbone interact. energy: -1.131
local terms energy: -157.424461
where:
bonds (distance) C4'-P energy: -33.232
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -32.635
flat angles P-C4'-P energy: -19.592
tors. eta vs tors. theta energy: -41.504
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: 5, replica: 2
=====================================
Write number: 52
Temperature: 1.100000
Total energy: -391.825408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.825408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.070816 (E_RNA)
where:
Base-Base interactions energy: -275.992
where: short stacking energy: -124.554
Base-Backbone interact. energy: -0.364
local terms energy: -133.714375
where:
bonds (distance) C4'-P energy: -23.626
bonds (distance) P-C4' energy: -26.556
flat angles C4'-P-C4' energy: -26.073
flat angles P-C4'-P energy: -20.718
tors. eta vs tors. theta energy: -36.741
Dist. restrs. and SS energy: 18.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 52
Temperature: 1.150000
Total energy: -378.215585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.215585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.981331 (E_RNA)
where:
Base-Base interactions energy: -236.272
where: short stacking energy: -117.672
Base-Backbone interact. energy: -1.064
local terms energy: -152.645386
where:
bonds (distance) C4'-P energy: -29.275
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -34.080
flat angles P-C4'-P energy: -23.403
tors. eta vs tors. theta energy: -34.133
Dist. restrs. and SS energy: 11.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 52
Temperature: 1.200000
Total energy: -242.935589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.935589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.456527 (E_RNA)
where:
Base-Base interactions energy: -155.215
where: short stacking energy: -81.026
Base-Backbone interact. energy: -1.106
local terms energy: -104.134645
where:
bonds (distance) C4'-P energy: -27.614
bonds (distance) P-C4' energy: -27.603
flat angles C4'-P-C4' energy: -27.913
flat angles P-C4'-P energy: -7.900
tors. eta vs tors. theta energy: -13.105
Dist. restrs. and SS energy: 17.521 (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: 10
=====================================
Write number: 52
Temperature: 1.250000
Total energy: -187.932892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.932892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.191258 (E_RNA)
where:
Base-Base interactions energy: -100.654
where: short stacking energy: -60.965
Base-Backbone interact. energy: -0.946
local terms energy: -97.591598
where:
bonds (distance) C4'-P energy: -17.503
bonds (distance) P-C4' energy: -32.166
flat angles C4'-P-C4' energy: -27.804
flat angles P-C4'-P energy: -12.723
tors. eta vs tors. theta energy: -7.395
Dist. restrs. and SS energy: 11.258 (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: 8
=====================================
Write number: 52
Temperature: 1.300000
Total energy: -148.186337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.186337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.278071 (E_RNA)
where:
Base-Base interactions energy: -53.148
where: short stacking energy: -48.123
Base-Backbone interact. energy: 0.281
local terms energy: -109.410681
where:
bonds (distance) C4'-P energy: -34.244
bonds (distance) P-C4' energy: -31.840
flat angles C4'-P-C4' energy: -25.303
flat angles P-C4'-P energy: -16.743
tors. eta vs tors. theta energy: -1.281
Dist. restrs. and SS energy: 14.092 (S_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: 52
Temperature: 1.350000
Total energy: -149.330402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.330402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.743957 (E_RNA)
where:
Base-Base interactions energy: -59.517
where: short stacking energy: -46.446
Base-Backbone interact. energy: -1.625
local terms energy: -97.602018
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -26.241
flat angles C4'-P-C4' energy: -23.124
flat angles P-C4'-P energy: -20.772
tors. eta vs tors. theta energy: -1.656
Dist. restrs. and SS energy: 9.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 53
Temperature: 0.900000
Total energy: -489.606515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.606515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.306074 (E_RNA)
where:
Base-Base interactions energy: -321.829
where: short stacking energy: -138.192
Base-Backbone interact. energy: 1.330
local terms energy: -177.806786
where:
bonds (distance) C4'-P energy: -31.262
bonds (distance) P-C4' energy: -37.413
flat angles C4'-P-C4' energy: -36.256
flat angles P-C4'-P energy: -24.270
tors. eta vs tors. theta energy: -48.606
Dist. restrs. and SS energy: 8.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 53
Temperature: 0.950000
Total energy: -502.222099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.222099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.615131 (E_RNA)
where:
Base-Base interactions energy: -355.137
where: short stacking energy: -150.819
Base-Backbone interact. energy: 2.357
local terms energy: -161.134269
where:
bonds (distance) C4'-P energy: -28.345
bonds (distance) P-C4' energy: -33.237
flat angles C4'-P-C4' energy: -40.500
flat angles P-C4'-P energy: -16.577
tors. eta vs tors. theta energy: -42.476
Dist. restrs. and SS energy: 11.393 (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: 1
=====================================
Write number: 53
Temperature: 1.000000
Total energy: -472.399610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.399610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.782923 (E_RNA)
where:
Base-Base interactions energy: -314.671
where: short stacking energy: -137.987
Base-Backbone interact. energy: -1.728
local terms energy: -165.383971
where:
bonds (distance) C4'-P energy: -29.810
bonds (distance) P-C4' energy: -38.306
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -20.439
tors. eta vs tors. theta energy: -41.773
Dist. restrs. and SS energy: 9.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 53
Temperature: 1.050000
Total energy: -427.935187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.935187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.623744 (E_RNA)
where:
Base-Base interactions energy: -274.186
where: short stacking energy: -110.404
Base-Backbone interact. energy: 0.425
local terms energy: -165.862959
where:
bonds (distance) C4'-P energy: -38.205
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -33.231
flat angles P-C4'-P energy: -22.504
tors. eta vs tors. theta energy: -38.950
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: 5, replica: 2
=====================================
Write number: 53
Temperature: 1.100000
Total energy: -403.934357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.934357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.722492 (E_RNA)
where:
Base-Base interactions energy: -268.305
where: short stacking energy: -109.331
Base-Backbone interact. energy: -1.374
local terms energy: -148.043278
where:
bonds (distance) C4'-P energy: -21.656
bonds (distance) P-C4' energy: -34.819
flat angles C4'-P-C4' energy: -34.811
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: -34.773
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: 6, replica: 4
=====================================
Write number: 53
Temperature: 1.150000
Total energy: -364.609419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.609419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.293480 (E_RNA)
where:
Base-Base interactions energy: -231.570
where: short stacking energy: -108.455
Base-Backbone interact. energy: -0.296
local terms energy: -143.427281
where:
bonds (distance) C4'-P energy: -32.431
bonds (distance) P-C4' energy: -23.106
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -24.727
tors. eta vs tors. theta energy: -34.026
Dist. restrs. and SS energy: 10.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 53
Temperature: 1.200000
Total energy: -242.648029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.648029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.630509 (E_RNA)
where:
Base-Base interactions energy: -140.938
where: short stacking energy: -79.141
Base-Backbone interact. energy: 0.184
local terms energy: -120.943914
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -36.036
flat angles C4'-P-C4' energy: -22.352
flat angles P-C4'-P energy: -19.983
tors. eta vs tors. theta energy: -11.747
Dist. restrs. and SS energy: 18.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.068 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 10
=====================================
Write number: 53
Temperature: 1.250000
Total energy: -239.394899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.394899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.267832 (E_RNA)
where:
Base-Base interactions energy: -141.665
where: short stacking energy: -59.464
Base-Backbone interact. energy: -1.836
local terms energy: -108.767141
where:
bonds (distance) C4'-P energy: -30.279
bonds (distance) P-C4' energy: -21.597
flat angles C4'-P-C4' energy: -26.609
flat angles P-C4'-P energy: -23.843
tors. eta vs tors. theta energy: -6.438
Dist. restrs. and SS energy: 12.873 (S_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: 53
Temperature: 1.300000
Total energy: -142.757402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.757402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.189188 (E_RNA)
where:
Base-Base interactions energy: -64.579
where: short stacking energy: -34.646
Base-Backbone interact. energy: -1.610
local terms energy: -93.999765
where:
bonds (distance) C4'-P energy: -31.738
bonds (distance) P-C4' energy: -34.580
flat angles C4'-P-C4' energy: -22.906
flat angles P-C4'-P energy: -10.596
tors. eta vs tors. theta energy: 5.821
Dist. restrs. and SS energy: 17.432 (S_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: 53
Temperature: 1.350000
Total energy: -153.793572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.793572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.735649 (E_RNA)
where:
Base-Base interactions energy: -94.108
where: short stacking energy: -68.057
Base-Backbone interact. energy: 1.524
local terms energy: -75.151420
where:
bonds (distance) C4'-P energy: -20.694
bonds (distance) P-C4' energy: -31.040
flat angles C4'-P-C4' energy: -20.289
flat angles P-C4'-P energy: -0.370
tors. eta vs tors. theta energy: -2.758
Dist. restrs. and SS energy: 13.942 (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: 9
=====================================
Write number: 54
Temperature: 0.900000
Total energy: -514.028705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.028705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.333073 (E_RNA)
where:
Base-Base interactions energy: -355.328
where: short stacking energy: -157.602
Base-Backbone interact. energy: -0.526
local terms energy: -168.478301
where:
bonds (distance) C4'-P energy: -30.374
bonds (distance) P-C4' energy: -36.979
flat angles C4'-P-C4' energy: -33.402
flat angles P-C4'-P energy: -20.188
tors. eta vs tors. theta energy: -47.535
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: 2, replica: 3
=====================================
Write number: 54
Temperature: 0.950000
Total energy: -477.842070 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.842070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.562708 (E_RNA)
where:
Base-Base interactions energy: -311.258
where: short stacking energy: -139.023
Base-Backbone interact. energy: -0.163
local terms energy: -174.141595
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -35.084
flat angles C4'-P-C4' energy: -36.786
flat angles P-C4'-P energy: -29.432
tors. eta vs tors. theta energy: -44.434
Dist. restrs. and SS energy: 7.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 54
Temperature: 1.000000
Total energy: -450.606654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.606654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.501406 (E_RNA)
where:
Base-Base interactions energy: -309.655
where: short stacking energy: -126.616
Base-Backbone interact. energy: -0.694
local terms energy: -152.153278
where:
bonds (distance) C4'-P energy: -28.248
bonds (distance) P-C4' energy: -34.702
flat angles C4'-P-C4' energy: -36.569
flat angles P-C4'-P energy: -19.220
tors. eta vs tors. theta energy: -33.414
Dist. restrs. and SS energy: 11.895 (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: 1
=====================================
Write number: 54
Temperature: 1.050000
Total energy: -462.521839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.521839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.292759 (E_RNA)
where:
Base-Base interactions energy: -313.843
where: short stacking energy: -130.968
Base-Backbone interact. energy: -0.770
local terms energy: -158.679864
where:
bonds (distance) C4'-P energy: -28.575
bonds (distance) P-C4' energy: -33.169
flat angles C4'-P-C4' energy: -30.216
flat angles P-C4'-P energy: -21.015
tors. eta vs tors. theta energy: -45.705
Dist. restrs. and SS energy: 10.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 54
Temperature: 1.100000
Total energy: -378.019492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.019492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.148875 (E_RNA)
where:
Base-Base interactions energy: -239.103
where: short stacking energy: -96.227
Base-Backbone interact. energy: -0.499
local terms energy: -154.619210
where:
bonds (distance) C4'-P energy: -29.826
bonds (distance) P-C4' energy: -35.789
flat angles C4'-P-C4' energy: -30.696
flat angles P-C4'-P energy: -25.019
tors. eta vs tors. theta energy: -33.289
Dist. restrs. and SS energy: 16.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 54
Temperature: 1.150000
Total energy: -331.418981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.418981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.822312 (E_RNA)
where:
Base-Base interactions energy: -189.891
where: short stacking energy: -100.481
Base-Backbone interact. energy: -3.763
local terms energy: -148.225428
where:
bonds (distance) C4'-P energy: -34.064
bonds (distance) P-C4' energy: -34.403
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -22.343
tors. eta vs tors. theta energy: -27.488
Dist. restrs. and SS energy: 10.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 10
=====================================
Write number: 54
Temperature: 1.200000
Total energy: -312.482597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.482597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.171354 (E_RNA)
where:
Base-Base interactions energy: -193.793
where: short stacking energy: -75.492
Base-Backbone interact. energy: -0.596
local terms energy: -134.782276
where:
bonds (distance) C4'-P energy: -34.659
bonds (distance) P-C4' energy: -34.323
flat angles C4'-P-C4' energy: -25.774
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -21.149
Dist. restrs. and SS energy: 16.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 54
Temperature: 1.250000
Total energy: -209.691548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.691548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.060452 (E_RNA)
where:
Base-Base interactions energy: -136.355
where: short stacking energy: -75.607
Base-Backbone interact. energy: -0.237
local terms energy: -91.167902
where:
bonds (distance) C4'-P energy: -16.521
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -18.651
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -11.130
Dist. restrs. and SS energy: 16.369 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.699 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 54
Temperature: 1.300000
Total energy: -174.043370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.043370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.250214 (E_RNA)
where:
Base-Base interactions energy: -73.444
where: short stacking energy: -42.200
Base-Backbone interact. energy: -0.202
local terms energy: -113.604572
where:
bonds (distance) C4'-P energy: -34.239
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: 0.601
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: 10, replica: 8
=====================================
Write number: 54
Temperature: 1.350000
Total energy: -119.713199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -119.713199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -134.973866 (E_RNA)
where:
Base-Base interactions energy: -60.424
where: short stacking energy: -43.012
Base-Backbone interact. energy: -1.109
local terms energy: -73.606040
where:
bonds (distance) C4'-P energy: -15.409
bonds (distance) P-C4' energy: -25.473
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -17.451
tors. eta vs tors. theta energy: 9.341
Dist. restrs. and SS energy: 15.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 55
Temperature: 0.900000
Total energy: -500.962121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.962121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.877120 (E_RNA)
where:
Base-Base interactions energy: -346.810
where: short stacking energy: -145.651
Base-Backbone interact. energy: -0.980
local terms energy: -166.089168
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -31.629
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -26.655
tors. eta vs tors. theta energy: -48.453
Dist. restrs. and SS energy: 12.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 55
Temperature: 0.950000
Total energy: -455.674531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.674531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.526098 (E_RNA)
where:
Base-Base interactions energy: -312.151
where: short stacking energy: -137.291
Base-Backbone interact. energy: -2.253
local terms energy: -152.122740
where:
bonds (distance) C4'-P energy: -37.940
bonds (distance) P-C4' energy: -25.899
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -37.745
Dist. restrs. and SS energy: 10.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 55
Temperature: 1.000000
Total energy: -470.226655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.226655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.077322 (E_RNA)
where:
Base-Base interactions energy: -306.768
where: short stacking energy: -149.488
Base-Backbone interact. energy: -0.212
local terms energy: -171.097883
where:
bonds (distance) C4'-P energy: -34.945
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -36.007
flat angles P-C4'-P energy: -19.517
tors. eta vs tors. theta energy: -47.560
Dist. restrs. and SS energy: 7.851 (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: 1
=====================================
Write number: 55
Temperature: 1.050000
Total energy: -443.912595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.912595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.978202 (E_RNA)
where:
Base-Base interactions energy: -298.126
where: short stacking energy: -128.442
Base-Backbone interact. energy: -0.331
local terms energy: -154.521621
where:
bonds (distance) C4'-P energy: -27.404
bonds (distance) P-C4' energy: -36.359
flat angles C4'-P-C4' energy: -27.375
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -44.148
Dist. restrs. and SS energy: 9.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 55
Temperature: 1.100000
Total energy: -405.219262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.219262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.434086 (E_RNA)
where:
Base-Base interactions energy: -277.226
where: short stacking energy: -113.285
Base-Backbone interact. energy: -0.539
local terms energy: -142.669678
where:
bonds (distance) C4'-P energy: -24.856
bonds (distance) P-C4' energy: -26.009
flat angles C4'-P-C4' energy: -31.224
flat angles P-C4'-P energy: -23.732
tors. eta vs tors. theta energy: -36.848
Dist. restrs. and SS energy: 15.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 55
Temperature: 1.150000
Total energy: -340.726198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.726198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.611192 (E_RNA)
where:
Base-Base interactions energy: -221.709
where: short stacking energy: -104.574
Base-Backbone interact. energy: -0.101
local terms energy: -132.800891
where:
bonds (distance) C4'-P energy: -27.657
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -31.273
flat angles P-C4'-P energy: -13.965
tors. eta vs tors. theta energy: -34.194
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: 7, replica: 4
=====================================
Write number: 55
Temperature: 1.200000
Total energy: -348.000442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.000442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.623224 (E_RNA)
where:
Base-Base interactions energy: -228.009
where: short stacking energy: -113.333
Base-Backbone interact. energy: 0.322
local terms energy: -138.936546
where:
bonds (distance) C4'-P energy: -29.816
bonds (distance) P-C4' energy: -21.147
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -37.453
Dist. restrs. and SS energy: 18.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 55
Temperature: 1.250000
Total energy: -229.187433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.187433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.339192 (E_RNA)
where:
Base-Base interactions energy: -137.265
where: short stacking energy: -65.928
Base-Backbone interact. energy: -0.658
local terms energy: -107.030709
where:
bonds (distance) C4'-P energy: -26.210
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -25.321
flat angles P-C4'-P energy: -10.420
tors. eta vs tors. theta energy: -14.609
Dist. restrs. and SS energy: 15.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 55
Temperature: 1.300000
Total energy: -214.056877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.056877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.629916 (E_RNA)
where:
Base-Base interactions energy: -117.720
where: short stacking energy: -59.022
Base-Backbone interact. energy: 0.850
local terms energy: -114.760108
where:
bonds (distance) C4'-P energy: -34.165
bonds (distance) P-C4' energy: -31.285
flat angles C4'-P-C4' energy: -22.211
flat angles P-C4'-P energy: -13.050
tors. eta vs tors. theta energy: -14.050
Dist. restrs. and SS energy: 17.573 (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: 8
=====================================
Write number: 55
Temperature: 1.350000
Total energy: -188.905960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.905960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.291779 (E_RNA)
where:
Base-Base interactions energy: -118.016
where: short stacking energy: -47.300
Base-Backbone interact. energy: 0.253
local terms energy: -89.529090
where:
bonds (distance) C4'-P energy: -24.802
bonds (distance) P-C4' energy: -33.095
flat angles C4'-P-C4' energy: -31.425
flat angles P-C4'-P energy: 2.494
tors. eta vs tors. theta energy: -2.701
Dist. restrs. and SS energy: 18.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 56
Temperature: 0.900000
Total energy: -517.289500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.289500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.647296 (E_RNA)
where:
Base-Base interactions energy: -344.614
where: short stacking energy: -145.547
Base-Backbone interact. energy: -1.768
local terms energy: -183.264503
where:
bonds (distance) C4'-P energy: -33.658
bonds (distance) P-C4' energy: -37.888
flat angles C4'-P-C4' energy: -35.784
flat angles P-C4'-P energy: -30.573
tors. eta vs tors. theta energy: -45.361
Dist. restrs. and SS energy: 12.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 56
Temperature: 0.950000
Total energy: -441.347274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.347274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.061014 (E_RNA)
where:
Base-Base interactions energy: -298.617
where: short stacking energy: -129.640
Base-Backbone interact. energy: -0.547
local terms energy: -157.897048
where:
bonds (distance) C4'-P energy: -30.229
bonds (distance) P-C4' energy: -35.715
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -26.399
tors. eta vs tors. theta energy: -35.114
Dist. restrs. and SS energy: 15.714 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 56
Temperature: 1.000000
Total energy: -473.750994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.750994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.286333 (E_RNA)
where:
Base-Base interactions energy: -321.509
where: short stacking energy: -150.808
Base-Backbone interact. energy: 0.555
local terms energy: -159.332912
where:
bonds (distance) C4'-P energy: -33.739
bonds (distance) P-C4' energy: -29.889
flat angles C4'-P-C4' energy: -32.867
flat angles P-C4'-P energy: -19.666
tors. eta vs tors. theta energy: -43.172
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: 4, replica: 1
=====================================
Write number: 56
Temperature: 1.050000
Total energy: -448.353344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.353344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.316922 (E_RNA)
where:
Base-Base interactions energy: -289.404
where: short stacking energy: -119.244
Base-Backbone interact. energy: -0.025
local terms energy: -167.888520
where:
bonds (distance) C4'-P energy: -32.485
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -29.896
flat angles P-C4'-P energy: -28.738
tors. eta vs tors. theta energy: -42.330
Dist. restrs. and SS energy: 8.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 56
Temperature: 1.100000
Total energy: -396.193172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.193172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.266399 (E_RNA)
where:
Base-Base interactions energy: -268.472
where: short stacking energy: -112.278
Base-Backbone interact. energy: -0.892
local terms energy: -141.903151
where:
bonds (distance) C4'-P energy: -34.239
bonds (distance) P-C4' energy: -27.565
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -28.425
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: 6, replica: 10
=====================================
Write number: 56
Temperature: 1.150000
Total energy: -378.013871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.013871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.303832 (E_RNA)
where:
Base-Base interactions energy: -251.896
where: short stacking energy: -104.138
Base-Backbone interact. energy: -0.986
local terms energy: -138.422597
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -30.280
flat angles C4'-P-C4' energy: -36.684
flat angles P-C4'-P energy: -12.321
tors. eta vs tors. theta energy: -28.031
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: 7, replica: 4
=====================================
Write number: 56
Temperature: 1.200000
Total energy: -304.502423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.502423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.550232 (E_RNA)
where:
Base-Base interactions energy: -198.048
where: short stacking energy: -82.138
Base-Backbone interact. energy: 1.900
local terms energy: -128.402386
where:
bonds (distance) C4'-P energy: -29.177
bonds (distance) P-C4' energy: -30.255
flat angles C4'-P-C4' energy: -26.398
flat angles P-C4'-P energy: -24.743
tors. eta vs tors. theta energy: -17.829
Dist. restrs. and SS energy: 20.048 (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: 6
=====================================
Write number: 56
Temperature: 1.250000
Total energy: -207.340140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.340140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.943928 (E_RNA)
where:
Base-Base interactions energy: -121.032
where: short stacking energy: -68.268
Base-Backbone interact. energy: -0.588
local terms energy: -103.323670
where:
bonds (distance) C4'-P energy: -19.260
bonds (distance) P-C4' energy: -28.818
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -9.695
tors. eta vs tors. theta energy: -14.749
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: 9, replica: 8
=====================================
Write number: 56
Temperature: 1.300000
Total energy: -155.663779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.663779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.539794 (E_RNA)
where:
Base-Base interactions energy: -70.666
where: short stacking energy: -34.911
Base-Backbone interact. energy: -0.427
local terms energy: -107.446410
where:
bonds (distance) C4'-P energy: -31.561
bonds (distance) P-C4' energy: -32.072
flat angles C4'-P-C4' energy: -27.007
flat angles P-C4'-P energy: -20.623
tors. eta vs tors. theta energy: 3.816
Dist. restrs. and SS energy: 22.876 (S_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: 56
Temperature: 1.350000
Total energy: -155.953187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.953187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.100936 (E_RNA)
where:
Base-Base interactions energy: -90.520
where: short stacking energy: -52.088
Base-Backbone interact. energy: -0.876
local terms energy: -87.705240
where:
bonds (distance) C4'-P energy: -20.014
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -21.056
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: 1.205
Dist. restrs. and SS energy: 23.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 57
Temperature: 0.900000
Total energy: -512.080676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.080676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.913028 (E_RNA)
where:
Base-Base interactions energy: -351.497
where: short stacking energy: -142.350
Base-Backbone interact. energy: -1.255
local terms energy: -171.160483
where:
bonds (distance) C4'-P energy: -34.656
bonds (distance) P-C4' energy: -34.239
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -30.070
tors. eta vs tors. theta energy: -42.020
Dist. restrs. and SS energy: 11.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 57
Temperature: 0.950000
Total energy: -458.060430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.060430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.261772 (E_RNA)
where:
Base-Base interactions energy: -312.120
where: short stacking energy: -143.041
Base-Backbone interact. energy: -0.154
local terms energy: -164.988132
where:
bonds (distance) C4'-P energy: -28.861
bonds (distance) P-C4' energy: -30.735
flat angles C4'-P-C4' energy: -37.591
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -44.870
Dist. restrs. and SS energy: 19.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 57
Temperature: 1.000000
Total energy: -464.055243 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.055243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.575468 (E_RNA)
where:
Base-Base interactions energy: -313.326
where: short stacking energy: -161.913
Base-Backbone interact. energy: -0.130
local terms energy: -158.119282
where:
bonds (distance) C4'-P energy: -30.749
bonds (distance) P-C4' energy: -30.130
flat angles C4'-P-C4' energy: -28.612
flat angles P-C4'-P energy: -22.766
tors. eta vs tors. theta energy: -45.862
Dist. restrs. and SS energy: 7.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 57
Temperature: 1.050000
Total energy: -459.851024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.851024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.668811 (E_RNA)
where:
Base-Base interactions energy: -307.229
where: short stacking energy: -139.339
Base-Backbone interact. energy: -0.690
local terms energy: -160.750217
where:
bonds (distance) C4'-P energy: -33.968
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -31.398
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: -39.255
Dist. restrs. and SS energy: 8.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 57
Temperature: 1.100000
Total energy: -362.029998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.029998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.565914 (E_RNA)
where:
Base-Base interactions energy: -229.914
where: short stacking energy: -95.155
Base-Backbone interact. energy: -2.120
local terms energy: -146.531220
where:
bonds (distance) C4'-P energy: -32.901
bonds (distance) P-C4' energy: -31.482
flat angles C4'-P-C4' energy: -32.913
flat angles P-C4'-P energy: -24.153
tors. eta vs tors. theta energy: -25.082
Dist. restrs. and SS energy: 16.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 57
Temperature: 1.150000
Total energy: -375.589688 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.589688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.600916 (E_RNA)
where:
Base-Base interactions energy: -246.263
where: short stacking energy: -103.527
Base-Backbone interact. energy: -0.412
local terms energy: -143.926526
where:
bonds (distance) C4'-P energy: -26.773
bonds (distance) P-C4' energy: -26.107
flat angles C4'-P-C4' energy: -37.025
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -30.218
Dist. restrs. and SS energy: 15.011 (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: 57
Temperature: 1.200000
Total energy: -283.421867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.421867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.663877 (E_RNA)
where:
Base-Base interactions energy: -180.983
where: short stacking energy: -84.644
Base-Backbone interact. energy: -1.590
local terms energy: -110.091324
where:
bonds (distance) C4'-P energy: -26.387
bonds (distance) P-C4' energy: -29.079
flat angles C4'-P-C4' energy: -25.260
flat angles P-C4'-P energy: -15.005
tors. eta vs tors. theta energy: -14.360
Dist. restrs. and SS energy: 9.242 (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: 57
Temperature: 1.250000
Total energy: -191.568181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.568181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.763028 (E_RNA)
where:
Base-Base interactions energy: -100.630
where: short stacking energy: -66.670
Base-Backbone interact. energy: -0.959
local terms energy: -101.173978
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -22.490
flat angles P-C4'-P energy: -16.155
tors. eta vs tors. theta energy: -0.541
Dist. restrs. and SS energy: 11.195 (S_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: 57
Temperature: 1.300000
Total energy: -151.698546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.698546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.497710 (E_RNA)
where:
Base-Base interactions energy: -69.648
where: short stacking energy: -56.502
Base-Backbone interact. energy: -0.934
local terms energy: -100.915493
where:
bonds (distance) C4'-P energy: -28.141
bonds (distance) P-C4' energy: -31.357
flat angles C4'-P-C4' energy: -21.218
flat angles P-C4'-P energy: -15.701
tors. eta vs tors. theta energy: -4.498
Dist. restrs. and SS energy: 19.799 (S_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: 57
Temperature: 1.350000
Total energy: -140.942390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.942390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.308529 (E_RNA)
where:
Base-Base interactions energy: -64.908
where: short stacking energy: -41.977
Base-Backbone interact. energy: 0.118
local terms energy: -91.518697
where:
bonds (distance) C4'-P energy: -28.237
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -25.809
flat angles P-C4'-P energy: -14.692
tors. eta vs tors. theta energy: 3.195
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: 1, replica: 5
=====================================
Write number: 58
Temperature: 0.900000
Total energy: -478.877679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.877679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.269372 (E_RNA)
where:
Base-Base interactions energy: -324.410
where: short stacking energy: -145.745
Base-Backbone interact. energy: -0.291
local terms energy: -169.567968
where:
bonds (distance) C4'-P energy: -35.131
bonds (distance) P-C4' energy: -35.778
flat angles C4'-P-C4' energy: -35.997
flat angles P-C4'-P energy: -19.358
tors. eta vs tors. theta energy: -43.304
Dist. restrs. and SS energy: 15.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 58
Temperature: 0.950000
Total energy: -506.836454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.836454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.512289 (E_RNA)
where:
Base-Base interactions energy: -342.555
where: short stacking energy: -136.371
Base-Backbone interact. energy: -1.227
local terms energy: -172.729703
where:
bonds (distance) C4'-P energy: -34.247
bonds (distance) P-C4' energy: -37.384
flat angles C4'-P-C4' energy: -35.613
flat angles P-C4'-P energy: -20.326
tors. eta vs tors. theta energy: -45.160
Dist. restrs. and SS energy: 9.676 (S_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: -476.904968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.904968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.747905 (E_RNA)
where:
Base-Base interactions energy: -330.353
where: short stacking energy: -144.555
Base-Backbone interact. energy: 0.498
local terms energy: -155.893792
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -36.418
flat angles P-C4'-P energy: -17.642
tors. eta vs tors. theta energy: -44.423
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: 4, replica: 3
=====================================
Write number: 58
Temperature: 1.050000
Total energy: -456.295838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.295838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.532159 (E_RNA)
where:
Base-Base interactions energy: -305.212
where: short stacking energy: -135.964
Base-Backbone interact. energy: 0.247
local terms energy: -157.567811
where:
bonds (distance) C4'-P energy: -30.144
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -29.033
flat angles P-C4'-P energy: -21.240
tors. eta vs tors. theta energy: -42.965
Dist. restrs. and SS energy: 6.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 58
Temperature: 1.100000
Total energy: -399.335952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.335952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.614145 (E_RNA)
where:
Base-Base interactions energy: -258.126
where: short stacking energy: -108.661
Base-Backbone interact. energy: -0.465
local terms energy: -156.212654
where:
bonds (distance) C4'-P energy: -28.269
bonds (distance) P-C4' energy: -36.346
flat angles C4'-P-C4' energy: -35.216
flat angles P-C4'-P energy: -21.917
tors. eta vs tors. theta energy: -34.465
Dist. restrs. and SS energy: 15.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 58
Temperature: 1.150000
Total energy: -342.208854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.208854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.563319 (E_RNA)
where:
Base-Base interactions energy: -225.651
where: short stacking energy: -90.134
Base-Backbone interact. energy: 0.244
local terms energy: -135.156372
where:
bonds (distance) C4'-P energy: -31.650
bonds (distance) P-C4' energy: -35.997
flat angles C4'-P-C4' energy: -30.882
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -14.451
Dist. restrs. and SS energy: 18.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 58
Temperature: 1.200000
Total energy: -293.648979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.648979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.559865 (E_RNA)
where:
Base-Base interactions energy: -173.712
where: short stacking energy: -85.420
Base-Backbone interact. energy: -0.503
local terms energy: -130.344620
where:
bonds (distance) C4'-P energy: -26.776
bonds (distance) P-C4' energy: -32.626
flat angles C4'-P-C4' energy: -26.926
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -19.738
Dist. restrs. and SS energy: 10.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 58
Temperature: 1.250000
Total energy: -187.979805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.979805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.207722 (E_RNA)
where:
Base-Base interactions energy: -101.671
where: short stacking energy: -56.818
Base-Backbone interact. energy: 2.474
local terms energy: -105.010683
where:
bonds (distance) C4'-P energy: -23.190
bonds (distance) P-C4' energy: -32.543
flat angles C4'-P-C4' energy: -28.122
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -7.603
Dist. restrs. and SS energy: 16.228 (S_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: 58
Temperature: 1.300000
Total energy: -170.480832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.480832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.544049 (E_RNA)
where:
Base-Base interactions energy: -108.760
where: short stacking energy: -61.292
Base-Backbone interact. energy: -0.761
local terms energy: -74.023253
where:
bonds (distance) C4'-P energy: -25.319
bonds (distance) P-C4' energy: -28.382
flat angles C4'-P-C4' energy: -22.877
flat angles P-C4'-P energy: -5.052
tors. eta vs tors. theta energy: 7.607
Dist. restrs. and SS energy: 13.063 (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: 6
=====================================
Write number: 58
Temperature: 1.350000
Total energy: -139.400855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.400855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.786639 (E_RNA)
where:
Base-Base interactions energy: -65.837
where: short stacking energy: -44.596
Base-Backbone interact. energy: -1.271
local terms energy: -91.678858
where:
bonds (distance) C4'-P energy: -21.960
bonds (distance) P-C4' energy: -26.049
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -11.841
tors. eta vs tors. theta energy: -7.128
Dist. restrs. and SS energy: 19.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 59
Temperature: 0.900000
Total energy: -483.009626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.009626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.650802 (E_RNA)
where:
Base-Base interactions energy: -335.770
where: short stacking energy: -141.593
Base-Backbone interact. energy: -0.645
local terms energy: -160.235823
where:
bonds (distance) C4'-P energy: -33.500
bonds (distance) P-C4' energy: -25.581
flat angles C4'-P-C4' energy: -34.796
flat angles P-C4'-P energy: -25.216
tors. eta vs tors. theta energy: -41.144
Dist. restrs. and SS energy: 13.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 59
Temperature: 0.950000
Total energy: -500.369594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.369594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.888320 (E_RNA)
where:
Base-Base interactions energy: -339.775
where: short stacking energy: -135.989
Base-Backbone interact. energy: -1.612
local terms energy: -170.501347
where:
bonds (distance) C4'-P energy: -34.121
bonds (distance) P-C4' energy: -33.517
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -26.112
tors. eta vs tors. theta energy: -42.548
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: 3, replica: 1
=====================================
Write number: 59
Temperature: 1.000000
Total energy: -459.379313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.379313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.987105 (E_RNA)
where:
Base-Base interactions energy: -302.966
where: short stacking energy: -137.361
Base-Backbone interact. energy: -0.459
local terms energy: -167.561673
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -34.469
flat angles C4'-P-C4' energy: -34.982
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -47.329
Dist. restrs. and SS energy: 11.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 59
Temperature: 1.050000
Total energy: -461.474260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.474260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.798079 (E_RNA)
where:
Base-Base interactions energy: -305.158
where: short stacking energy: -131.414
Base-Backbone interact. energy: 1.616
local terms energy: -166.256176
where:
bonds (distance) C4'-P energy: -32.960
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -36.346
flat angles P-C4'-P energy: -21.467
tors. eta vs tors. theta energy: -45.080
Dist. restrs. and SS energy: 8.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 59
Temperature: 1.100000
Total energy: -382.579375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.579375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.381741 (E_RNA)
where:
Base-Base interactions energy: -255.738
where: short stacking energy: -116.617
Base-Backbone interact. energy: -1.651
local terms energy: -140.992581
where:
bonds (distance) C4'-P energy: -25.856
bonds (distance) P-C4' energy: -32.706
flat angles C4'-P-C4' energy: -32.610
flat angles P-C4'-P energy: -20.445
tors. eta vs tors. theta energy: -29.376
Dist. restrs. and SS energy: 15.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 59
Temperature: 1.150000
Total energy: -316.282411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.282411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.312860 (E_RNA)
where:
Base-Base interactions energy: -206.224
where: short stacking energy: -100.898
Base-Backbone interact. energy: -0.665
local terms energy: -118.423924
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -23.353
flat angles C4'-P-C4' energy: -32.159
flat angles P-C4'-P energy: -15.275
tors. eta vs tors. theta energy: -28.646
Dist. restrs. and SS energy: 9.030 (S_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: 59
Temperature: 1.200000
Total energy: -306.555781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.555781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.990993 (E_RNA)
where:
Base-Base interactions energy: -193.228
where: short stacking energy: -97.171
Base-Backbone interact. energy: -0.823
local terms energy: -131.940489
where:
bonds (distance) C4'-P energy: -34.529
bonds (distance) P-C4' energy: -36.263
flat angles C4'-P-C4' energy: -31.657
flat angles P-C4'-P energy: -9.667
tors. eta vs tors. theta energy: -19.826
Dist. restrs. and SS energy: 19.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 59
Temperature: 1.250000
Total energy: -199.244546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.244546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.935781 (E_RNA)
where:
Base-Base interactions energy: -117.324
where: short stacking energy: -72.096
Base-Backbone interact. energy: 2.170
local terms energy: -100.781200
where:
bonds (distance) C4'-P energy: -25.292
bonds (distance) P-C4' energy: -25.681
flat angles C4'-P-C4' energy: -17.913
flat angles P-C4'-P energy: -16.822
tors. eta vs tors. theta energy: -15.073
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: 9, replica: 7
=====================================
Write number: 59
Temperature: 1.300000
Total energy: -169.982918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.982918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.115023 (E_RNA)
where:
Base-Base interactions energy: -76.974
where: short stacking energy: -52.007
Base-Backbone interact. energy: -1.706
local terms energy: -103.434683
where:
bonds (distance) C4'-P energy: -34.804
bonds (distance) P-C4' energy: -34.073
flat angles C4'-P-C4' energy: -13.551
flat angles P-C4'-P energy: -16.960
tors. eta vs tors. theta energy: -4.047
Dist. restrs. and SS energy: 12.132 (S_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: 59
Temperature: 1.350000
Total energy: -148.450882 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.930844 (E_RNA)
where:
Base-Base interactions energy: -78.941
where: short stacking energy: -48.546
Base-Backbone interact. energy: 1.279
local terms energy: -87.628878
where:
bonds (distance) C4'-P energy: -30.318
bonds (distance) P-C4' energy: -15.969
flat angles C4'-P-C4' energy: -27.739
flat angles P-C4'-P energy: -14.701
tors. eta vs tors. theta energy: 1.098
Dist. restrs. and SS energy: 15.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 60
Temperature: 0.900000
Total energy: -500.331722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.331722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.096157 (E_RNA)
where:
Base-Base interactions energy: -350.668
where: short stacking energy: -154.064
Base-Backbone interact. energy: -0.341
local terms energy: -161.087146
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -34.661
flat angles C4'-P-C4' energy: -30.037
flat angles P-C4'-P energy: -21.451
tors. eta vs tors. theta energy: -42.797
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: 5
=====================================
Write number: 60
Temperature: 0.950000
Total energy: -461.016049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.016049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.877790 (E_RNA)
where:
Base-Base interactions energy: -317.543
where: short stacking energy: -132.823
Base-Backbone interact. energy: -0.419
local terms energy: -160.915483
where:
bonds (distance) C4'-P energy: -32.922
bonds (distance) P-C4' energy: -33.988
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -37.680
Dist. restrs. and SS energy: 17.862 (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: 1
=====================================
Write number: 60
Temperature: 1.000000
Total energy: -458.680497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.680497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.034661 (E_RNA)
where:
Base-Base interactions energy: -310.632
where: short stacking energy: -139.665
Base-Backbone interact. energy: -0.467
local terms energy: -156.935778
where:
bonds (distance) C4'-P energy: -30.604
bonds (distance) P-C4' energy: -29.836
flat angles C4'-P-C4' energy: -40.237
flat angles P-C4'-P energy: -18.560
tors. eta vs tors. theta energy: -37.699
Dist. restrs. and SS energy: 9.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 60
Temperature: 1.050000
Total energy: -414.783446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.783446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.693119 (E_RNA)
where:
Base-Base interactions energy: -273.542
where: short stacking energy: -127.798
Base-Backbone interact. energy: -0.319
local terms energy: -149.832475
where:
bonds (distance) C4'-P energy: -28.978
bonds (distance) P-C4' energy: -34.395
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -19.292
tors. eta vs tors. theta energy: -40.327
Dist. restrs. and SS energy: 8.910 (S_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: -410.848013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.848013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.009897 (E_RNA)
where:
Base-Base interactions energy: -269.532
where: short stacking energy: -124.016
Base-Backbone interact. energy: 0.196
local terms energy: -153.673279
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -32.161
flat angles P-C4'-P energy: -24.593
tors. eta vs tors. theta energy: -33.232
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: 6, replica: 4
=====================================
Write number: 60
Temperature: 1.150000
Total energy: -324.501211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.501211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.231438 (E_RNA)
where:
Base-Base interactions energy: -185.226
where: short stacking energy: -94.347
Base-Backbone interact. energy: -0.577
local terms energy: -147.695628
where:
bonds (distance) C4'-P energy: -32.264
bonds (distance) P-C4' energy: -34.756
flat angles C4'-P-C4' energy: -32.384
flat angles P-C4'-P energy: -19.607
tors. eta vs tors. theta energy: -28.684
Dist. restrs. and SS energy: 8.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 60
Temperature: 1.200000
Total energy: -323.973981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.973981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.640997 (E_RNA)
where:
Base-Base interactions energy: -211.487
where: short stacking energy: -87.958
Base-Backbone interact. energy: -0.334
local terms energy: -131.951187
where:
bonds (distance) C4'-P energy: -24.993
bonds (distance) P-C4' energy: -34.615
flat angles C4'-P-C4' energy: -33.151
flat angles P-C4'-P energy: -12.088
tors. eta vs tors. theta energy: -27.105
Dist. restrs. and SS energy: 19.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 60
Temperature: 1.250000
Total energy: -158.214261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.214261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.451953 (E_RNA)
where:
Base-Base interactions energy: -70.933
where: short stacking energy: -51.721
Base-Backbone interact. energy: -0.668
local terms energy: -100.850631
where:
bonds (distance) C4'-P energy: -26.199
bonds (distance) P-C4' energy: -26.445
flat angles C4'-P-C4' energy: -22.487
flat angles P-C4'-P energy: -17.334
tors. eta vs tors. theta energy: -8.386
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: 9, replica: 7
=====================================
Write number: 60
Temperature: 1.300000
Total energy: -167.091024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.091024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.995251 (E_RNA)
where:
Base-Base interactions energy: -90.879
where: short stacking energy: -48.057
Base-Backbone interact. energy: -0.261
local terms energy: -98.624912
where:
bonds (distance) C4'-P energy: -22.444
bonds (distance) P-C4' energy: -20.644
flat angles C4'-P-C4' energy: -33.442
flat angles P-C4'-P energy: -23.612
tors. eta vs tors. theta energy: 1.516
Dist. restrs. and SS energy: 21.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 60
Temperature: 1.350000
Total energy: -136.753058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.753058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.953046 (E_RNA)
where:
Base-Base interactions energy: -68.717
where: short stacking energy: -39.672
Base-Backbone interact. energy: -0.649
local terms energy: -82.586685
where:
bonds (distance) C4'-P energy: -15.573
bonds (distance) P-C4' energy: -25.956
flat angles C4'-P-C4' energy: -20.057
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: 1.516
Dist. restrs. and SS energy: 15.200 (S_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: 61
Temperature: 0.900000
Total energy: -503.991737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.991737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.497145 (E_RNA)
where:
Base-Base interactions energy: -340.279
where: short stacking energy: -146.991
Base-Backbone interact. energy: -1.524
local terms energy: -172.693764
where:
bonds (distance) C4'-P energy: -30.889
bonds (distance) P-C4' energy: -40.897
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -21.803
tors. eta vs tors. theta energy: -44.295
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: 2, replica: 1
=====================================
Write number: 61
Temperature: 0.950000
Total energy: -468.142550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.142550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.903614 (E_RNA)
where:
Base-Base interactions energy: -311.593
where: short stacking energy: -136.163
Base-Backbone interact. energy: -1.426
local terms energy: -163.885076
where:
bonds (distance) C4'-P energy: -28.609
bonds (distance) P-C4' energy: -35.283
flat angles C4'-P-C4' energy: -36.089
flat angles P-C4'-P energy: -26.484
tors. eta vs tors. theta energy: -37.420
Dist. restrs. and SS energy: 8.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 61
Temperature: 1.000000
Total energy: -434.301714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.301714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.043730 (E_RNA)
where:
Base-Base interactions energy: -281.251
where: short stacking energy: -127.795
Base-Backbone interact. energy: -1.321
local terms energy: -164.471023
where:
bonds (distance) C4'-P energy: -35.080
bonds (distance) P-C4' energy: -28.188
flat angles C4'-P-C4' energy: -38.044
flat angles P-C4'-P energy: -26.395
tors. eta vs tors. theta energy: -36.764
Dist. restrs. and SS energy: 12.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 61
Temperature: 1.050000
Total energy: -417.420536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.420536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.706556 (E_RNA)
where:
Base-Base interactions energy: -273.031
where: short stacking energy: -132.889
Base-Backbone interact. energy: -0.255
local terms energy: -157.420731
where:
bonds (distance) C4'-P energy: -30.133
bonds (distance) P-C4' energy: -35.535
flat angles C4'-P-C4' energy: -29.497
flat angles P-C4'-P energy: -25.525
tors. eta vs tors. theta energy: -36.731
Dist. restrs. and SS energy: 13.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 61
Temperature: 1.100000
Total energy: -383.088755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.088755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.715135 (E_RNA)
where:
Base-Base interactions energy: -248.396
where: short stacking energy: -116.995
Base-Backbone interact. energy: 0.067
local terms energy: -144.386021
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -36.036
flat angles C4'-P-C4' energy: -31.110
flat angles P-C4'-P energy: -9.504
tors. eta vs tors. theta energy: -39.189
Dist. restrs. and SS energy: 9.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 61
Temperature: 1.150000
Total energy: -337.006237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.006237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.351351 (E_RNA)
where:
Base-Base interactions energy: -221.063
where: short stacking energy: -109.031
Base-Backbone interact. energy: -1.062
local terms energy: -129.226247
where:
bonds (distance) C4'-P energy: -34.761
bonds (distance) P-C4' energy: -37.847
flat angles C4'-P-C4' energy: -23.374
flat angles P-C4'-P energy: -6.718
tors. eta vs tors. theta energy: -26.525
Dist. restrs. and SS energy: 14.345 (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: 4
=====================================
Write number: 61
Temperature: 1.200000
Total energy: -310.004847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.004847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.995023 (E_RNA)
where:
Base-Base interactions energy: -189.729
where: short stacking energy: -92.797
Base-Backbone interact. energy: -1.655
local terms energy: -128.611177
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -28.004
flat angles P-C4'-P energy: -14.876
tors. eta vs tors. theta energy: -23.457
Dist. restrs. and SS energy: 9.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 61
Temperature: 1.250000
Total energy: -162.900094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.900094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.926101 (E_RNA)
where:
Base-Base interactions energy: -81.006
where: short stacking energy: -39.373
Base-Backbone interact. energy: -0.502
local terms energy: -90.418247
where:
bonds (distance) C4'-P energy: -21.346
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -22.777
flat angles P-C4'-P energy: -16.566
tors. eta vs tors. theta energy: -0.035
Dist. restrs. and SS energy: 9.026 (S_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: 61
Temperature: 1.300000
Total energy: -164.118759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.118759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.056538 (E_RNA)
where:
Base-Base interactions energy: -73.720
where: short stacking energy: -44.250
Base-Backbone interact. energy: -1.412
local terms energy: -99.924127
where:
bonds (distance) C4'-P energy: -25.351
bonds (distance) P-C4' energy: -26.480
flat angles C4'-P-C4' energy: -27.497
flat angles P-C4'-P energy: -20.285
tors. eta vs tors. theta energy: -0.312
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: 10, replica: 6
=====================================
Write number: 61
Temperature: 1.350000
Total energy: -173.443189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.443189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.118723 (E_RNA)
where:
Base-Base interactions energy: -87.720
where: short stacking energy: -45.339
Base-Backbone interact. energy: -0.687
local terms energy: -95.712001
where:
bonds (distance) C4'-P energy: -20.509
bonds (distance) P-C4' energy: -33.061
flat angles C4'-P-C4' energy: -23.269
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -0.414
Dist. restrs. and SS energy: 10.676 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 62
Temperature: 0.900000
Total energy: -490.897341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.897341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.067596 (E_RNA)
where:
Base-Base interactions energy: -347.408
where: short stacking energy: -143.699
Base-Backbone interact. energy: -1.841
local terms energy: -153.818006
where:
bonds (distance) C4'-P energy: -32.026
bonds (distance) P-C4' energy: -36.000
flat angles C4'-P-C4' energy: -28.703
flat angles P-C4'-P energy: -17.268
tors. eta vs tors. theta energy: -39.821
Dist. restrs. and SS energy: 12.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 62
Temperature: 0.950000
Total energy: -457.163513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.163513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.442877 (E_RNA)
where:
Base-Base interactions energy: -314.377
where: short stacking energy: -137.176
Base-Backbone interact. energy: -0.021
local terms energy: -150.044796
where:
bonds (distance) C4'-P energy: -32.063
bonds (distance) P-C4' energy: -29.970
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -39.272
Dist. restrs. and SS energy: 7.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 62
Temperature: 1.000000
Total energy: -468.026740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.026740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.038715 (E_RNA)
where:
Base-Base interactions energy: -314.939
where: short stacking energy: -137.634
Base-Backbone interact. energy: -1.127
local terms energy: -166.972379
where:
bonds (distance) C4'-P energy: -31.548
bonds (distance) P-C4' energy: -36.632
flat angles C4'-P-C4' energy: -38.445
flat angles P-C4'-P energy: -22.916
tors. eta vs tors. theta energy: -37.432
Dist. restrs. and SS energy: 15.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 62
Temperature: 1.050000
Total energy: -416.849072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.849072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.909675 (E_RNA)
where:
Base-Base interactions energy: -271.362
where: short stacking energy: -121.011
Base-Backbone interact. energy: -0.546
local terms energy: -159.002099
where:
bonds (distance) C4'-P energy: -30.222
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -27.487
tors. eta vs tors. theta energy: -34.279
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: 5, replica: 2
=====================================
Write number: 62
Temperature: 1.100000
Total energy: -388.881453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.881453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.073854 (E_RNA)
where:
Base-Base interactions energy: -264.815
where: short stacking energy: -107.939
Base-Backbone interact. energy: -0.340
local terms energy: -136.919239
where:
bonds (distance) C4'-P energy: -27.204
bonds (distance) P-C4' energy: -36.745
flat angles C4'-P-C4' energy: -21.786
flat angles P-C4'-P energy: -17.185
tors. eta vs tors. theta energy: -33.999
Dist. restrs. and SS energy: 13.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 62
Temperature: 1.150000
Total energy: -331.563304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.978167 (E_RNA)
where:
Base-Base interactions energy: -220.100
where: short stacking energy: -104.077
Base-Backbone interact. energy: -1.930
local terms energy: -118.973113
where:
bonds (distance) C4'-P energy: -25.430
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -27.755
flat angles P-C4'-P energy: -14.645
tors. eta vs tors. theta energy: -21.592
Dist. restrs. and SS energy: 9.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 62
Temperature: 1.200000
Total energy: -313.504073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.504073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.233426 (E_RNA)
where:
Base-Base interactions energy: -195.830
where: short stacking energy: -80.786
Base-Backbone interact. energy: -0.212
local terms energy: -132.191042
where:
bonds (distance) C4'-P energy: -30.697
bonds (distance) P-C4' energy: -33.893
flat angles C4'-P-C4' energy: -36.543
flat angles P-C4'-P energy: -6.998
tors. eta vs tors. theta energy: -24.059
Dist. restrs. and SS energy: 14.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 62
Temperature: 1.250000
Total energy: -180.616307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.616307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.021259 (E_RNA)
where:
Base-Base interactions energy: -95.739
where: short stacking energy: -55.138
Base-Backbone interact. energy: -0.560
local terms energy: -104.361974
where:
bonds (distance) C4'-P energy: -26.500
bonds (distance) P-C4' energy: -30.406
flat angles C4'-P-C4' energy: -24.470
flat angles P-C4'-P energy: -11.498
tors. eta vs tors. theta energy: -11.488
Dist. restrs. and SS energy: 17.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.640 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 62
Temperature: 1.300000
Total energy: -177.619049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.619049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.716148 (E_RNA)
where:
Base-Base interactions energy: -87.875
where: short stacking energy: -51.141
Base-Backbone interact. energy: -0.817
local terms energy: -102.024399
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -31.641
flat angles C4'-P-C4' energy: -26.270
flat angles P-C4'-P energy: -7.946
tors. eta vs tors. theta energy: -9.007
Dist. restrs. and SS energy: 13.097 (S_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: 62
Temperature: 1.350000
Total energy: -139.654176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.654176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.504702 (E_RNA)
where:
Base-Base interactions energy: -53.616
where: short stacking energy: -47.022
Base-Backbone interact. energy: -0.521
local terms energy: -98.367251
where:
bonds (distance) C4'-P energy: -33.581
bonds (distance) P-C4' energy: -26.002
flat angles C4'-P-C4' energy: -26.800
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: 5.067
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: 1, replica: 9
=====================================
Write number: 63
Temperature: 0.900000
Total energy: -497.576361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.576361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.562592 (E_RNA)
where:
Base-Base interactions energy: -351.462
where: short stacking energy: -135.005
Base-Backbone interact. energy: -1.313
local terms energy: -154.945285
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -26.635
flat angles C4'-P-C4' energy: -35.958
flat angles P-C4'-P energy: -25.138
tors. eta vs tors. theta energy: -38.538
Dist. restrs. and SS energy: 9.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 63
Temperature: 0.950000
Total energy: -454.126105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.126105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.542359 (E_RNA)
where:
Base-Base interactions energy: -304.021
where: short stacking energy: -132.073
Base-Backbone interact. energy: 2.230
local terms energy: -165.750557
where:
bonds (distance) C4'-P energy: -33.036
bonds (distance) P-C4' energy: -32.271
flat angles C4'-P-C4' energy: -37.725
flat angles P-C4'-P energy: -23.334
tors. eta vs tors. theta energy: -39.385
Dist. restrs. and SS energy: 13.416 (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: 5
=====================================
Write number: 63
Temperature: 1.000000
Total energy: -434.437531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.437531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.118585 (E_RNA)
where:
Base-Base interactions energy: -296.283
where: short stacking energy: -126.730
Base-Backbone interact. energy: -0.934
local terms energy: -155.901442
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -36.108
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -23.351
tors. eta vs tors. theta energy: -31.997
Dist. restrs. and SS energy: 18.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 63
Temperature: 1.050000
Total energy: -400.335353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.335353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.470948 (E_RNA)
where:
Base-Base interactions energy: -269.871
where: short stacking energy: -106.496
Base-Backbone interact. energy: -0.969
local terms energy: -142.630629
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -28.314
flat angles P-C4'-P energy: -20.385
tors. eta vs tors. theta energy: -32.169
Dist. restrs. and SS energy: 13.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 63
Temperature: 1.100000
Total energy: -385.241315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.241315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.846234 (E_RNA)
where:
Base-Base interactions energy: -240.106
where: short stacking energy: -117.853
Base-Backbone interact. energy: 1.545
local terms energy: -156.285856
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -37.582
flat angles C4'-P-C4' energy: -31.077
flat angles P-C4'-P energy: -18.884
tors. eta vs tors. theta energy: -34.781
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: 6, replica: 4
=====================================
Write number: 63
Temperature: 1.150000
Total energy: -386.231212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.231212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.901749 (E_RNA)
where:
Base-Base interactions energy: -255.022
where: short stacking energy: -127.502
Base-Backbone interact. energy: 0.809
local terms energy: -148.688214
where:
bonds (distance) C4'-P energy: -32.604
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -38.344
flat angles P-C4'-P energy: -13.875
tors. eta vs tors. theta energy: -33.141
Dist. restrs. and SS energy: 16.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 63
Temperature: 1.200000
Total energy: -311.769725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.769725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.667292 (E_RNA)
where:
Base-Base interactions energy: -195.987
where: short stacking energy: -91.163
Base-Backbone interact. energy: -0.682
local terms energy: -126.997930
where:
bonds (distance) C4'-P energy: -26.359
bonds (distance) P-C4' energy: -32.569
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -16.063
tors. eta vs tors. theta energy: -21.102
Dist. restrs. and SS energy: 11.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 63
Temperature: 1.250000
Total energy: -193.395339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.395339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.191671 (E_RNA)
where:
Base-Base interactions energy: -100.153
where: short stacking energy: -62.994
Base-Backbone interact. energy: -0.900
local terms energy: -108.138930
where:
bonds (distance) C4'-P energy: -24.095
bonds (distance) P-C4' energy: -32.610
flat angles C4'-P-C4' energy: -32.706
flat angles P-C4'-P energy: -7.959
tors. eta vs tors. theta energy: -10.769
Dist. restrs. and SS energy: 15.796 (S_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: 63
Temperature: 1.300000
Total energy: -149.536614 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.536614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.691245 (E_RNA)
where:
Base-Base interactions energy: -63.746
where: short stacking energy: -48.749
Base-Backbone interact. energy: -0.592
local terms energy: -103.353009
where:
bonds (distance) C4'-P energy: -31.383
bonds (distance) P-C4' energy: -22.627
flat angles C4'-P-C4' energy: -24.623
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -6.622
Dist. restrs. and SS energy: 18.155 (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: 63
Temperature: 1.350000
Total energy: -152.701775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.701775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.922408 (E_RNA)
where:
Base-Base interactions energy: -75.267
where: short stacking energy: -44.284
Base-Backbone interact. energy: -0.664
local terms energy: -91.992202
where:
bonds (distance) C4'-P energy: -25.359
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -25.166
flat angles P-C4'-P energy: -15.367
tors. eta vs tors. theta energy: 5.880
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: 1, replica: 9
=====================================
Write number: 64
Temperature: 0.900000
Total energy: -526.067091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.067091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.726327 (E_RNA)
where:
Base-Base interactions energy: -356.037
where: short stacking energy: -141.252
Base-Backbone interact. energy: -0.728
local terms energy: -180.170126
where:
bonds (distance) C4'-P energy: -35.579
bonds (distance) P-C4' energy: -37.071
flat angles C4'-P-C4' energy: -38.851
flat angles P-C4'-P energy: -22.442
tors. eta vs tors. theta energy: -46.227
Dist. restrs. and SS energy: 10.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 64
Temperature: 0.950000
Total energy: -483.803562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.803562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.399872 (E_RNA)
where:
Base-Base interactions energy: -323.743
where: short stacking energy: -143.058
Base-Backbone interact. energy: -0.502
local terms energy: -172.154900
where:
bonds (distance) C4'-P energy: -32.225
bonds (distance) P-C4' energy: -35.707
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -23.332
tors. eta vs tors. theta energy: -48.994
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: 3, replica: 5
=====================================
Write number: 64
Temperature: 1.000000
Total energy: -437.192501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.192501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.656536 (E_RNA)
where:
Base-Base interactions energy: -304.704
where: short stacking energy: -133.743
Base-Backbone interact. energy: -0.900
local terms energy: -150.053053
where:
bonds (distance) C4'-P energy: -31.656
bonds (distance) P-C4' energy: -32.021
flat angles C4'-P-C4' energy: -28.178
flat angles P-C4'-P energy: -18.516
tors. eta vs tors. theta energy: -39.681
Dist. restrs. and SS energy: 18.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 64
Temperature: 1.050000
Total energy: -450.160146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.160146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.777959 (E_RNA)
where:
Base-Base interactions energy: -314.659
where: short stacking energy: -125.986
Base-Backbone interact. energy: -0.818
local terms energy: -152.424641
where:
bonds (distance) C4'-P energy: -25.378
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -35.342
flat angles P-C4'-P energy: -23.352
tors. eta vs tors. theta energy: -35.761
Dist. restrs. and SS energy: 17.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 64
Temperature: 1.100000
Total energy: -364.313282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.313282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.689068 (E_RNA)
where:
Base-Base interactions energy: -250.270
where: short stacking energy: -109.017
Base-Backbone interact. energy: 0.280
local terms energy: -129.699396
where:
bonds (distance) C4'-P energy: -28.365
bonds (distance) P-C4' energy: -26.841
flat angles C4'-P-C4' energy: -32.190
flat angles P-C4'-P energy: -14.763
tors. eta vs tors. theta energy: -27.540
Dist. restrs. and SS energy: 15.376 (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: 4
=====================================
Write number: 64
Temperature: 1.150000
Total energy: -358.055114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.055114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.996814 (E_RNA)
where:
Base-Base interactions energy: -227.768
where: short stacking energy: -103.834
Base-Backbone interact. energy: -0.474
local terms energy: -138.754692
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -35.360
flat angles C4'-P-C4' energy: -35.567
flat angles P-C4'-P energy: -16.492
tors. eta vs tors. theta energy: -30.737
Dist. restrs. and SS energy: 8.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 64
Temperature: 1.200000
Total energy: -322.201380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.201380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.248285 (E_RNA)
where:
Base-Base interactions energy: -197.805
where: short stacking energy: -102.633
Base-Backbone interact. energy: -2.183
local terms energy: -133.260858
where:
bonds (distance) C4'-P energy: -21.814
bonds (distance) P-C4' energy: -36.738
flat angles C4'-P-C4' energy: -29.695
flat angles P-C4'-P energy: -15.953
tors. eta vs tors. theta energy: -29.062
Dist. restrs. and SS energy: 11.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 64
Temperature: 1.250000
Total energy: -195.421170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.421170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.785299 (E_RNA)
where:
Base-Base interactions energy: -106.840
where: short stacking energy: -60.336
Base-Backbone interact. energy: -1.404
local terms energy: -101.541397
where:
bonds (distance) C4'-P energy: -30.042
bonds (distance) P-C4' energy: -25.720
flat angles C4'-P-C4' energy: -22.801
flat angles P-C4'-P energy: -17.073
tors. eta vs tors. theta energy: -5.906
Dist. restrs. and SS energy: 14.364 (S_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: 64
Temperature: 1.300000
Total energy: -170.982174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.982174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.790759 (E_RNA)
where:
Base-Base interactions energy: -86.354
where: short stacking energy: -52.179
Base-Backbone interact. energy: -0.861
local terms energy: -96.575941
where:
bonds (distance) C4'-P energy: -20.978
bonds (distance) P-C4' energy: -27.380
flat angles C4'-P-C4' energy: -26.739
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: 0.172
Dist. restrs. and SS energy: 12.809 (S_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: 64
Temperature: 1.350000
Total energy: -159.949042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.949042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.976864 (E_RNA)
where:
Base-Base interactions energy: -90.999
where: short stacking energy: -48.355
Base-Backbone interact. energy: -0.743
local terms energy: -84.235174
where:
bonds (distance) C4'-P energy: -31.842
bonds (distance) P-C4' energy: -24.516
flat angles C4'-P-C4' energy: -15.454
flat angles P-C4'-P energy: -10.133
tors. eta vs tors. theta energy: -2.290
Dist. restrs. and SS energy: 16.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 65
Temperature: 0.900000
Total energy: -520.605539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.605539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.898507 (E_RNA)
where:
Base-Base interactions energy: -358.443
where: short stacking energy: -147.378
Base-Backbone interact. energy: -1.981
local terms energy: -172.582217
where:
bonds (distance) C4'-P energy: -34.976
bonds (distance) P-C4' energy: -33.545
flat angles C4'-P-C4' energy: -36.820
flat angles P-C4'-P energy: -22.801
tors. eta vs tors. theta energy: -44.441
Dist. restrs. and SS energy: 11.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 65
Temperature: 0.950000
Total energy: -499.937693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.937693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.539373 (E_RNA)
where:
Base-Base interactions energy: -339.604
where: short stacking energy: -153.660
Base-Backbone interact. energy: 2.101
local terms energy: -173.035988
where:
bonds (distance) C4'-P energy: -31.866
bonds (distance) P-C4' energy: -37.330
flat angles C4'-P-C4' energy: -35.171
flat angles P-C4'-P energy: -20.761
tors. eta vs tors. theta energy: -47.908
Dist. restrs. and SS energy: 10.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 65
Temperature: 1.000000
Total energy: -465.303277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.303277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.861595 (E_RNA)
where:
Base-Base interactions energy: -325.697
where: short stacking energy: -137.039
Base-Backbone interact. energy: -1.196
local terms energy: -150.967972
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -34.025
flat angles C4'-P-C4' energy: -31.899
flat angles P-C4'-P energy: -17.966
tors. eta vs tors. theta energy: -35.770
Dist. restrs. and SS energy: 12.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 65
Temperature: 1.050000
Total energy: -438.895788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.895788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.251838 (E_RNA)
where:
Base-Base interactions energy: -304.512
where: short stacking energy: -125.980
Base-Backbone interact. energy: -0.442
local terms energy: -151.297755
where:
bonds (distance) C4'-P energy: -31.830
bonds (distance) P-C4' energy: -28.375
flat angles C4'-P-C4' energy: -32.072
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -35.066
Dist. restrs. and SS energy: 17.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 65
Temperature: 1.100000
Total energy: -389.626357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.626357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.351484 (E_RNA)
where:
Base-Base interactions energy: -257.319
where: short stacking energy: -113.458
Base-Backbone interact. energy: -2.942
local terms energy: -145.090188
where:
bonds (distance) C4'-P energy: -21.898
bonds (distance) P-C4' energy: -28.908
flat angles C4'-P-C4' energy: -36.529
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -38.394
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: 6, replica: 4
=====================================
Write number: 65
Temperature: 1.150000
Total energy: -375.471224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.471224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.723391 (E_RNA)
where:
Base-Base interactions energy: -246.765
where: short stacking energy: -110.437
Base-Backbone interact. energy: -0.308
local terms energy: -139.650457
where:
bonds (distance) C4'-P energy: -32.934
bonds (distance) P-C4' energy: -28.147
flat angles C4'-P-C4' energy: -24.844
flat angles P-C4'-P energy: -19.613
tors. eta vs tors. theta energy: -34.113
Dist. restrs. and SS energy: 11.252 (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: 3
=====================================
Write number: 65
Temperature: 1.200000
Total energy: -276.293715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.293715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.821759 (E_RNA)
where:
Base-Base interactions energy: -158.847
where: short stacking energy: -80.581
Base-Backbone interact. energy: -0.738
local terms energy: -125.197051
where:
bonds (distance) C4'-P energy: -28.272
bonds (distance) P-C4' energy: -32.460
flat angles C4'-P-C4' energy: -33.826
flat angles P-C4'-P energy: -20.506
tors. eta vs tors. theta energy: -10.133
Dist. restrs. and SS energy: 7.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.961 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 65
Temperature: 1.250000
Total energy: -194.012659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.012659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.416309 (E_RNA)
where:
Base-Base interactions energy: -97.006
where: short stacking energy: -58.626
Base-Backbone interact. energy: -1.452
local terms energy: -105.958497
where:
bonds (distance) C4'-P energy: -27.165
bonds (distance) P-C4' energy: -37.661
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -10.143
tors. eta vs tors. theta energy: 1.895
Dist. restrs. and SS energy: 10.404 (S_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: 65
Temperature: 1.300000
Total energy: -180.681373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.681373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.180780 (E_RNA)
where:
Base-Base interactions energy: -85.785
where: short stacking energy: -40.937
Base-Backbone interact. energy: -2.141
local terms energy: -101.254492
where:
bonds (distance) C4'-P energy: -28.367
bonds (distance) P-C4' energy: -27.846
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -16.276
tors. eta vs tors. theta energy: 0.078
Dist. restrs. and SS energy: 8.499 (S_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: 65
Temperature: 1.350000
Total energy: -134.057834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.057834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.660793 (E_RNA)
where:
Base-Base interactions energy: -52.696
where: short stacking energy: -39.021
Base-Backbone interact. energy: -0.393
local terms energy: -97.571612
where:
bonds (distance) C4'-P energy: -27.145
bonds (distance) P-C4' energy: -34.234
flat angles C4'-P-C4' energy: -24.745
flat angles P-C4'-P energy: -14.599
tors. eta vs tors. theta energy: 3.152
Dist. restrs. and SS energy: 16.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 66
Temperature: 0.900000
Total energy: -511.951415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.951415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.829512 (E_RNA)
where:
Base-Base interactions energy: -351.776
where: short stacking energy: -148.167
Base-Backbone interact. energy: -1.337
local terms energy: -166.715719
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -29.182
flat angles C4'-P-C4' energy: -38.731
flat angles P-C4'-P energy: -26.222
tors. eta vs tors. theta energy: -46.534
Dist. restrs. and SS energy: 7.878 (S_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: 66
Temperature: 0.950000
Total energy: -498.948797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.948797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.909840 (E_RNA)
where:
Base-Base interactions energy: -347.146
where: short stacking energy: -145.272
Base-Backbone interact. energy: -1.244
local terms energy: -162.009863
where:
bonds (distance) C4'-P energy: -28.568
bonds (distance) P-C4' energy: -36.369
flat angles C4'-P-C4' energy: -35.789
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -39.158
Dist. restrs. and SS energy: 10.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 66
Temperature: 1.000000
Total energy: -464.343409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.343409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.262171 (E_RNA)
where:
Base-Base interactions energy: -308.670
where: short stacking energy: -121.224
Base-Backbone interact. energy: -0.035
local terms energy: -170.557085
where:
bonds (distance) C4'-P energy: -31.343
bonds (distance) P-C4' energy: -35.143
flat angles C4'-P-C4' energy: -36.114
flat angles P-C4'-P energy: -25.874
tors. eta vs tors. theta energy: -42.083
Dist. restrs. and SS energy: 14.919 (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: 10
=====================================
Write number: 66
Temperature: 1.050000
Total energy: -440.795869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.795869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.282356 (E_RNA)
where:
Base-Base interactions energy: -309.691
where: short stacking energy: -116.445
Base-Backbone interact. energy: 1.076
local terms energy: -150.667744
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -30.100
flat angles C4'-P-C4' energy: -36.366
flat angles P-C4'-P energy: -20.546
tors. eta vs tors. theta energy: -32.654
Dist. restrs. and SS energy: 18.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 66
Temperature: 1.100000
Total energy: -405.551338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.551338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.390589 (E_RNA)
where:
Base-Base interactions energy: -268.420
where: short stacking energy: -117.503
Base-Backbone interact. energy: -0.706
local terms energy: -148.264417
where:
bonds (distance) C4'-P energy: -32.195
bonds (distance) P-C4' energy: -32.883
flat angles C4'-P-C4' energy: -33.983
flat angles P-C4'-P energy: -16.004
tors. eta vs tors. theta energy: -33.199
Dist. restrs. and SS energy: 11.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 66
Temperature: 1.150000
Total energy: -335.472244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.472244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.599269 (E_RNA)
where:
Base-Base interactions energy: -206.494
where: short stacking energy: -100.906
Base-Backbone interact. energy: -0.440
local terms energy: -141.665288
where:
bonds (distance) C4'-P energy: -29.863
bonds (distance) P-C4' energy: -34.344
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -27.269
Dist. restrs. and SS energy: 13.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 66
Temperature: 1.200000
Total energy: -267.936380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.936380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.851508 (E_RNA)
where:
Base-Base interactions energy: -158.950
where: short stacking energy: -78.411
Base-Backbone interact. energy: -0.431
local terms energy: -117.470961
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -28.271
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -19.200
tors. eta vs tors. theta energy: -13.150
Dist. restrs. and SS energy: 8.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 66
Temperature: 1.250000
Total energy: -201.695498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.695498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.573449 (E_RNA)
where:
Base-Base interactions energy: -104.285
where: short stacking energy: -70.396
Base-Backbone interact. energy: -1.602
local terms energy: -112.358547
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -31.777
flat angles P-C4'-P energy: -9.609
tors. eta vs tors. theta energy: -15.389
Dist. restrs. and SS energy: 12.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.672 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 66
Temperature: 1.300000
Total energy: -153.399002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.399002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.950476 (E_RNA)
where:
Base-Base interactions energy: -71.472
where: short stacking energy: -59.826
Base-Backbone interact. energy: 0.298
local terms energy: -97.776330
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -22.587
flat angles P-C4'-P energy: -17.103
tors. eta vs tors. theta energy: -6.683
Dist. restrs. and SS energy: 15.551 (S_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: -134.883611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.883611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.218075 (E_RNA)
where:
Base-Base interactions energy: -61.100
where: short stacking energy: -36.704
Base-Backbone interact. energy: -0.415
local terms energy: -95.703535
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -24.420
flat angles C4'-P-C4' energy: -31.928
flat angles P-C4'-P energy: -15.731
tors. eta vs tors. theta energy: 3.069
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: 1, replica: 1
=====================================
Write number: 67
Temperature: 0.900000
Total energy: -512.607581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.607581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.104713 (E_RNA)
where:
Base-Base interactions energy: -353.236
where: short stacking energy: -159.138
Base-Backbone interact. energy: 0.922
local terms energy: -169.790799
where:
bonds (distance) C4'-P energy: -36.263
bonds (distance) P-C4' energy: -31.654
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -18.932
tors. eta vs tors. theta energy: -48.823
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: 2, replica: 9
=====================================
Write number: 67
Temperature: 0.950000
Total energy: -500.528015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.528015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.604205 (E_RNA)
where:
Base-Base interactions energy: -341.809
where: short stacking energy: -147.131
Base-Backbone interact. energy: -2.678
local terms energy: -168.117040
where:
bonds (distance) C4'-P energy: -27.576
bonds (distance) P-C4' energy: -34.728
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -25.198
tors. eta vs tors. theta energy: -48.289
Dist. restrs. and SS energy: 12.076 (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: 5
=====================================
Write number: 67
Temperature: 1.000000
Total energy: -480.300827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.300827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.470691 (E_RNA)
where:
Base-Base interactions energy: -351.759
where: short stacking energy: -152.921
Base-Backbone interact. energy: -0.867
local terms energy: -155.845299
where:
bonds (distance) C4'-P energy: -32.211
bonds (distance) P-C4' energy: -23.660
flat angles C4'-P-C4' energy: -35.512
flat angles P-C4'-P energy: -17.996
tors. eta vs tors. theta energy: -46.467
Dist. restrs. and SS energy: 28.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 67
Temperature: 1.050000
Total energy: -427.689237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.689237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.419631 (E_RNA)
where:
Base-Base interactions energy: -297.121
where: short stacking energy: -128.314
Base-Backbone interact. energy: -0.308
local terms energy: -147.990796
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -33.838
flat angles C4'-P-C4' energy: -33.685
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -38.913
Dist. restrs. and SS energy: 17.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 67
Temperature: 1.100000
Total energy: -392.080079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.080079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.969882 (E_RNA)
where:
Base-Base interactions energy: -264.175
where: short stacking energy: -104.360
Base-Backbone interact. energy: -0.439
local terms energy: -138.355905
where:
bonds (distance) C4'-P energy: -31.359
bonds (distance) P-C4' energy: -33.739
flat angles C4'-P-C4' energy: -27.435
flat angles P-C4'-P energy: -17.992
tors. eta vs tors. theta energy: -27.831
Dist. restrs. and SS energy: 10.890 (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: 4
=====================================
Write number: 67
Temperature: 1.150000
Total energy: -304.486846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.486846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.851813 (E_RNA)
where:
Base-Base interactions energy: -190.841
where: short stacking energy: -83.818
Base-Backbone interact. energy: -2.302
local terms energy: -123.708793
where:
bonds (distance) C4'-P energy: -24.904
bonds (distance) P-C4' energy: -32.232
flat angles C4'-P-C4' energy: -30.601
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -19.873
Dist. restrs. and SS energy: 12.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 67
Temperature: 1.200000
Total energy: -291.795449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.795449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.179338 (E_RNA)
where:
Base-Base interactions energy: -186.149
where: short stacking energy: -90.900
Base-Backbone interact. energy: -0.304
local terms energy: -115.070167
where:
bonds (distance) C4'-P energy: -29.664
bonds (distance) P-C4' energy: -27.420
flat angles C4'-P-C4' energy: -18.210
flat angles P-C4'-P energy: -24.206
tors. eta vs tors. theta energy: -15.571
Dist. restrs. and SS energy: 9.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 67
Temperature: 1.250000
Total energy: -161.480146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.480146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.402099 (E_RNA)
where:
Base-Base interactions energy: -79.950
where: short stacking energy: -43.082
Base-Backbone interact. energy: 1.344
local terms energy: -93.796356
where:
bonds (distance) C4'-P energy: -25.172
bonds (distance) P-C4' energy: -24.047
flat angles C4'-P-C4' energy: -25.529
flat angles P-C4'-P energy: -16.300
tors. eta vs tors. theta energy: -2.748
Dist. restrs. and SS energy: 10.922 (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: 7
=====================================
Write number: 67
Temperature: 1.300000
Total energy: -151.483788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.483788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.263898 (E_RNA)
where:
Base-Base interactions energy: -69.344
where: short stacking energy: -57.735
Base-Backbone interact. energy: -0.235
local terms energy: -92.684746
where:
bonds (distance) C4'-P energy: -31.818
bonds (distance) P-C4' energy: -28.622
flat angles C4'-P-C4' energy: -24.222
flat angles P-C4'-P energy: -9.470
tors. eta vs tors. theta energy: 1.446
Dist. restrs. and SS energy: 10.780 (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: 8
=====================================
Write number: 67
Temperature: 1.350000
Total energy: -144.917369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.917369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.179406 (E_RNA)
where:
Base-Base interactions energy: -62.827
where: short stacking energy: -37.548
Base-Backbone interact. energy: -0.049
local terms energy: -100.304214
where:
bonds (distance) C4'-P energy: -31.453
bonds (distance) P-C4' energy: -29.655
flat angles C4'-P-C4' energy: -23.110
flat angles P-C4'-P energy: -13.225
tors. eta vs tors. theta energy: -2.862
Dist. restrs. and SS energy: 18.262 (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: 9
=====================================
Write number: 68
Temperature: 0.900000
Total energy: -500.259203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.259203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.330839 (E_RNA)
where:
Base-Base interactions energy: -349.911
where: short stacking energy: -145.623
Base-Backbone interact. energy: -0.585
local terms energy: -160.834531
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -32.371
flat angles P-C4'-P energy: -30.068
tors. eta vs tors. theta energy: -39.242
Dist. restrs. and SS energy: 11.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 68
Temperature: 0.950000
Total energy: -493.101238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.101238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.359103 (E_RNA)
where:
Base-Base interactions energy: -317.646
where: short stacking energy: -143.687
Base-Backbone interact. energy: -0.798
local terms energy: -181.915450
where:
bonds (distance) C4'-P energy: -35.381
bonds (distance) P-C4' energy: -37.991
flat angles C4'-P-C4' energy: -34.201
flat angles P-C4'-P energy: -22.420
tors. eta vs tors. theta energy: -51.922
Dist. restrs. and SS energy: 7.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 68
Temperature: 1.000000
Total energy: -449.739680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.739680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.877185 (E_RNA)
where:
Base-Base interactions energy: -305.077
where: short stacking energy: -138.258
Base-Backbone interact. energy: -0.161
local terms energy: -162.638868
where:
bonds (distance) C4'-P energy: -34.234
bonds (distance) P-C4' energy: -26.863
flat angles C4'-P-C4' energy: -36.055
flat angles P-C4'-P energy: -23.669
tors. eta vs tors. theta energy: -41.817
Dist. restrs. and SS energy: 18.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 68
Temperature: 1.050000
Total energy: -426.322129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.322129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.758837 (E_RNA)
where:
Base-Base interactions energy: -293.647
where: short stacking energy: -130.074
Base-Backbone interact. energy: -0.336
local terms energy: -154.775988
where:
bonds (distance) C4'-P energy: -31.702
bonds (distance) P-C4' energy: -30.075
flat angles C4'-P-C4' energy: -34.247
flat angles P-C4'-P energy: -18.152
tors. eta vs tors. theta energy: -40.600
Dist. restrs. and SS energy: 22.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 68
Temperature: 1.100000
Total energy: -370.675419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.675419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.108209 (E_RNA)
where:
Base-Base interactions energy: -230.331
where: short stacking energy: -108.315
Base-Backbone interact. energy: -0.577
local terms energy: -153.199942
where:
bonds (distance) C4'-P energy: -32.194
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -29.629
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: 4
=====================================
Write number: 68
Temperature: 1.150000
Total energy: -355.413762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.413762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.450097 (E_RNA)
where:
Base-Base interactions energy: -226.956
where: short stacking energy: -103.660
Base-Backbone interact. energy: 0.804
local terms energy: -136.298283
where:
bonds (distance) C4'-P energy: -24.897
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -34.096
flat angles P-C4'-P energy: -17.158
tors. eta vs tors. theta energy: -27.873
Dist. restrs. and SS energy: 7.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 68
Temperature: 1.200000
Total energy: -321.276258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.276258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.171538 (E_RNA)
where:
Base-Base interactions energy: -196.669
where: short stacking energy: -88.185
Base-Backbone interact. energy: -1.259
local terms energy: -137.243101
where:
bonds (distance) C4'-P energy: -32.880
bonds (distance) P-C4' energy: -35.978
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -13.705
tors. eta vs tors. theta energy: -23.607
Dist. restrs. and SS energy: 13.895 (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: 68
Temperature: 1.250000
Total energy: -166.108121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.108121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.877351 (E_RNA)
where:
Base-Base interactions energy: -89.048
where: short stacking energy: -36.246
Base-Backbone interact. energy: -0.236
local terms energy: -85.593375
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -24.008
flat angles C4'-P-C4' energy: -21.449
flat angles P-C4'-P energy: -10.371
tors. eta vs tors. theta energy: -3.704
Dist. restrs. and SS energy: 8.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 68
Temperature: 1.300000
Total energy: -143.194706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.194706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.758569 (E_RNA)
where:
Base-Base interactions energy: -55.209
where: short stacking energy: -49.793
Base-Backbone interact. energy: -1.525
local terms energy: -104.024919
where:
bonds (distance) C4'-P energy: -32.256
bonds (distance) P-C4' energy: -36.074
flat angles C4'-P-C4' energy: -19.032
flat angles P-C4'-P energy: -14.201
tors. eta vs tors. theta energy: -2.462
Dist. restrs. and SS energy: 17.564 (S_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: 68
Temperature: 1.350000
Total energy: -156.740622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.740622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.495436 (E_RNA)
where:
Base-Base interactions energy: -68.799
where: short stacking energy: -50.108
Base-Backbone interact. energy: -1.573
local terms energy: -96.123496
where:
bonds (distance) C4'-P energy: -28.632
bonds (distance) P-C4' energy: -32.448
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -8.866
tors. eta vs tors. theta energy: -4.124
Dist. restrs. and SS energy: 9.755 (S_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: 69
Temperature: 0.900000
Total energy: -505.012308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.012308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.112425 (E_RNA)
where:
Base-Base interactions energy: -346.971
where: short stacking energy: -152.334
Base-Backbone interact. energy: -2.595
local terms energy: -167.546920
where:
bonds (distance) C4'-P energy: -31.693
bonds (distance) P-C4' energy: -28.646
flat angles C4'-P-C4' energy: -40.687
flat angles P-C4'-P energy: -18.770
tors. eta vs tors. theta energy: -47.751
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: 2, replica: 10
=====================================
Write number: 69
Temperature: 0.950000
Total energy: -442.876116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.876116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.022594 (E_RNA)
where:
Base-Base interactions energy: -314.372
where: short stacking energy: -126.052
Base-Backbone interact. energy: -0.504
local terms energy: -144.146507
where:
bonds (distance) C4'-P energy: -29.533
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -22.017
tors. eta vs tors. theta energy: -37.064
Dist. restrs. and SS energy: 16.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 69
Temperature: 1.000000
Total energy: -451.683193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.683193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.385415 (E_RNA)
where:
Base-Base interactions energy: -293.709
where: short stacking energy: -130.399
Base-Backbone interact. energy: -0.933
local terms energy: -162.743834
where:
bonds (distance) C4'-P energy: -28.760
bonds (distance) P-C4' energy: -37.414
flat angles C4'-P-C4' energy: -37.623
flat angles P-C4'-P energy: -18.648
tors. eta vs tors. theta energy: -40.300
Dist. restrs. and SS energy: 5.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 69
Temperature: 1.050000
Total energy: -416.256721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.256721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.615729 (E_RNA)
where:
Base-Base interactions energy: -286.157
where: short stacking energy: -129.146
Base-Backbone interact. energy: -0.342
local terms energy: -144.117147
where:
bonds (distance) C4'-P energy: -22.850
bonds (distance) P-C4' energy: -31.652
flat angles C4'-P-C4' energy: -35.271
flat angles P-C4'-P energy: -15.124
tors. eta vs tors. theta energy: -39.221
Dist. restrs. and SS energy: 14.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 69
Temperature: 1.100000
Total energy: -385.279089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.279089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.216761 (E_RNA)
where:
Base-Base interactions energy: -251.984
where: short stacking energy: -114.475
Base-Backbone interact. energy: 0.611
local terms energy: -147.844420
where:
bonds (distance) C4'-P energy: -23.953
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -22.965
tors. eta vs tors. theta energy: -38.807
Dist. restrs. and SS energy: 13.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 69
Temperature: 1.150000
Total energy: -355.319708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.319708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.191523 (E_RNA)
where:
Base-Base interactions energy: -225.116
where: short stacking energy: -102.553
Base-Backbone interact. energy: -0.324
local terms energy: -141.751391
where:
bonds (distance) C4'-P energy: -28.583
bonds (distance) P-C4' energy: -28.510
flat angles C4'-P-C4' energy: -35.748
flat angles P-C4'-P energy: -16.673
tors. eta vs tors. theta energy: -32.238
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: 7, replica: 4
=====================================
Write number: 69
Temperature: 1.200000
Total energy: -312.523470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.523470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.117723 (E_RNA)
where:
Base-Base interactions energy: -211.288
where: short stacking energy: -97.007
Base-Backbone interact. energy: -0.479
local terms energy: -109.351413
where:
bonds (distance) C4'-P energy: -17.825
bonds (distance) P-C4' energy: -28.377
flat angles C4'-P-C4' energy: -33.628
flat angles P-C4'-P energy: -9.876
tors. eta vs tors. theta energy: -19.646
Dist. restrs. and SS energy: 8.594 (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: 6
=====================================
Write number: 69
Temperature: 1.250000
Total energy: -179.491755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.491755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.995696 (E_RNA)
where:
Base-Base interactions energy: -88.496
where: short stacking energy: -47.129
Base-Backbone interact. energy: -0.675
local terms energy: -104.824937
where:
bonds (distance) C4'-P energy: -22.977
bonds (distance) P-C4' energy: -30.304
flat angles C4'-P-C4' energy: -31.528
flat angles P-C4'-P energy: -12.804
tors. eta vs tors. theta energy: -7.212
Dist. restrs. and SS energy: 14.504 (S_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: -169.265601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.265601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.977408 (E_RNA)
where:
Base-Base interactions energy: -96.495
where: short stacking energy: -52.675
Base-Backbone interact. energy: 3.410
local terms energy: -95.893311
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -36.592
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -9.025
tors. eta vs tors. theta energy: 1.096
Dist. restrs. and SS energy: 19.712 (S_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: 69
Temperature: 1.350000
Total energy: -147.787560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.787560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.117628 (E_RNA)
where:
Base-Base interactions energy: -72.892
where: short stacking energy: -34.573
Base-Backbone interact. energy: -1.652
local terms energy: -91.574296
where:
bonds (distance) C4'-P energy: -29.873
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -25.818
flat angles P-C4'-P energy: -10.294
tors. eta vs tors. theta energy: 4.696
Dist. restrs. and SS energy: 18.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 70
Temperature: 0.900000
Total energy: -498.838450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.838450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.738305 (E_RNA)
where:
Base-Base interactions energy: -352.883
where: short stacking energy: -140.577
Base-Backbone interact. energy: 0.004
local terms energy: -158.859914
where:
bonds (distance) C4'-P energy: -33.159
bonds (distance) P-C4' energy: -25.862
flat angles C4'-P-C4' energy: -31.486
flat angles P-C4'-P energy: -27.274
tors. eta vs tors. theta energy: -41.079
Dist. restrs. and SS energy: 12.900 (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: 10
=====================================
Write number: 70
Temperature: 0.950000
Total energy: -451.936867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.936867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.059653 (E_RNA)
where:
Base-Base interactions energy: -306.013
where: short stacking energy: -133.147
Base-Backbone interact. energy: 2.167
local terms energy: -164.213565
where:
bonds (distance) C4'-P energy: -36.344
bonds (distance) P-C4' energy: -34.671
flat angles C4'-P-C4' energy: -32.975
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -37.563
Dist. restrs. and SS energy: 16.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 70
Temperature: 1.000000
Total energy: -459.981011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.981011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.141726 (E_RNA)
where:
Base-Base interactions energy: -313.995
where: short stacking energy: -146.779
Base-Backbone interact. energy: -0.668
local terms energy: -156.479121
where:
bonds (distance) C4'-P energy: -31.439
bonds (distance) P-C4' energy: -28.142
flat angles C4'-P-C4' energy: -38.008
flat angles P-C4'-P energy: -15.505
tors. eta vs tors. theta energy: -43.385
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: 4, replica: 2
=====================================
Write number: 70
Temperature: 1.050000
Total energy: -426.066100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.066100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.469104 (E_RNA)
where:
Base-Base interactions energy: -285.052
where: short stacking energy: -126.645
Base-Backbone interact. energy: -1.913
local terms energy: -152.504824
where:
bonds (distance) C4'-P energy: -27.914
bonds (distance) P-C4' energy: -36.033
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -18.299
tors. eta vs tors. theta energy: -34.688
Dist. restrs. and SS energy: 13.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 70
Temperature: 1.100000
Total energy: -374.488327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.488327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.390876 (E_RNA)
where:
Base-Base interactions energy: -233.874
where: short stacking energy: -105.012
Base-Backbone interact. energy: -0.879
local terms energy: -152.637348
where:
bonds (distance) C4'-P energy: -35.666
bonds (distance) P-C4' energy: -29.569
flat angles C4'-P-C4' energy: -31.161
flat angles P-C4'-P energy: -28.016
tors. eta vs tors. theta energy: -28.225
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: 6, replica: 3
=====================================
Write number: 70
Temperature: 1.150000
Total energy: -362.689817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.689817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.486901 (E_RNA)
where:
Base-Base interactions energy: -242.213
where: short stacking energy: -108.787
Base-Backbone interact. energy: -1.073
local terms energy: -130.201031
where:
bonds (distance) C4'-P energy: -31.845
bonds (distance) P-C4' energy: -28.603
flat angles C4'-P-C4' energy: -27.211
flat angles P-C4'-P energy: -20.272
tors. eta vs tors. theta energy: -22.270
Dist. restrs. and SS energy: 10.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 70
Temperature: 1.200000
Total energy: -266.803623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.803623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.189954 (E_RNA)
where:
Base-Base interactions energy: -159.844
where: short stacking energy: -77.287
Base-Backbone interact. energy: -0.361
local terms energy: -113.985219
where:
bonds (distance) C4'-P energy: -26.940
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -29.553
flat angles P-C4'-P energy: -13.094
tors. eta vs tors. theta energy: -14.719
Dist. restrs. and SS energy: 7.386 (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: 6
=====================================
Write number: 70
Temperature: 1.250000
Total energy: -194.082054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.082054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.751294 (E_RNA)
where:
Base-Base interactions energy: -97.761
where: short stacking energy: -47.755
Base-Backbone interact. energy: -0.704
local terms energy: -114.286354
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -31.306
flat angles C4'-P-C4' energy: -24.558
flat angles P-C4'-P energy: -24.588
tors. eta vs tors. theta energy: -4.399
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: 9, replica: 8
=====================================
Write number: 70
Temperature: 1.300000
Total energy: -161.429708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.429708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.231334 (E_RNA)
where:
Base-Base interactions energy: -80.593
where: short stacking energy: -57.286
Base-Backbone interact. energy: -0.482
local terms energy: -99.155414
where:
bonds (distance) C4'-P energy: -29.209
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -26.250
flat angles P-C4'-P energy: -11.281
tors. eta vs tors. theta energy: -3.064
Dist. restrs. and SS energy: 18.802 (S_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: 70
Temperature: 1.350000
Total energy: -153.282957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.282957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.639500 (E_RNA)
where:
Base-Base interactions energy: -87.535
where: short stacking energy: -37.958
Base-Backbone interact. energy: -2.423
local terms energy: -79.682167
where:
bonds (distance) C4'-P energy: -20.624
bonds (distance) P-C4' energy: -30.034
flat angles C4'-P-C4' energy: -30.598
flat angles P-C4'-P energy: 1.338
tors. eta vs tors. theta energy: 0.235
Dist. restrs. and SS energy: 16.357 (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: 9
=====================================
Write number: 71
Temperature: 0.900000
Total energy: -501.433931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.433931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.360294 (E_RNA)
where:
Base-Base interactions energy: -350.114
where: short stacking energy: -145.167
Base-Backbone interact. energy: 1.756
local terms energy: -166.001828
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -34.158
flat angles C4'-P-C4' energy: -32.321
flat angles P-C4'-P energy: -23.409
tors. eta vs tors. theta energy: -44.563
Dist. restrs. and SS energy: 12.926 (S_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: -480.421725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.421725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.359131 (E_RNA)
where:
Base-Base interactions energy: -318.036
where: short stacking energy: -141.379
Base-Backbone interact. energy: -0.125
local terms energy: -172.198189
where:
bonds (distance) C4'-P energy: -37.279
bonds (distance) P-C4' energy: -33.810
flat angles C4'-P-C4' energy: -30.026
flat angles P-C4'-P energy: -26.681
tors. eta vs tors. theta energy: -44.404
Dist. restrs. and SS energy: 9.937 (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: 71
Temperature: 1.000000
Total energy: -442.771056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.771056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.086059 (E_RNA)
where:
Base-Base interactions energy: -306.379
where: short stacking energy: -119.829
Base-Backbone interact. energy: -0.411
local terms energy: -155.295964
where:
bonds (distance) C4'-P energy: -29.662
bonds (distance) P-C4' energy: -35.022
flat angles C4'-P-C4' energy: -34.539
flat angles P-C4'-P energy: -21.289
tors. eta vs tors. theta energy: -34.783
Dist. restrs. and SS energy: 19.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 71
Temperature: 1.050000
Total energy: -423.566463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.566463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.997792 (E_RNA)
where:
Base-Base interactions energy: -276.846
where: short stacking energy: -127.799
Base-Backbone interact. energy: -0.682
local terms energy: -161.469293
where:
bonds (distance) C4'-P energy: -30.998
bonds (distance) P-C4' energy: -35.504
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -24.078
tors. eta vs tors. theta energy: -37.817
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: 5, replica: 5
=====================================
Write number: 71
Temperature: 1.100000
Total energy: -372.782512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.782512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.117515 (E_RNA)
where:
Base-Base interactions energy: -248.953
where: short stacking energy: -128.484
Base-Backbone interact. energy: 4.039
local terms energy: -141.203387
where:
bonds (distance) C4'-P energy: -28.688
bonds (distance) P-C4' energy: -32.023
flat angles C4'-P-C4' energy: -32.091
flat angles P-C4'-P energy: -17.831
tors. eta vs tors. theta energy: -30.570
Dist. restrs. and SS energy: 13.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 71
Temperature: 1.150000
Total energy: -371.358588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.358588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.675929 (E_RNA)
where:
Base-Base interactions energy: -251.640
where: short stacking energy: -112.584
Base-Backbone interact. energy: -0.643
local terms energy: -127.393729
where:
bonds (distance) C4'-P energy: -24.970
bonds (distance) P-C4' energy: -21.873
flat angles C4'-P-C4' energy: -29.745
flat angles P-C4'-P energy: -16.423
tors. eta vs tors. theta energy: -34.384
Dist. restrs. and SS energy: 8.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 71
Temperature: 1.200000
Total energy: -247.317642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.317642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.518733 (E_RNA)
where:
Base-Base interactions energy: -150.082
where: short stacking energy: -68.532
Base-Backbone interact. energy: -0.202
local terms energy: -106.234495
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -30.777
flat angles C4'-P-C4' energy: -26.281
flat angles P-C4'-P energy: -17.226
tors. eta vs tors. theta energy: -2.598
Dist. restrs. and SS energy: 9.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 71
Temperature: 1.250000
Total energy: -186.170003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.170003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.321924 (E_RNA)
where:
Base-Base interactions energy: -93.404
where: short stacking energy: -55.823
Base-Backbone interact. energy: 1.142
local terms energy: -101.060366
where:
bonds (distance) C4'-P energy: -25.373
bonds (distance) P-C4' energy: -24.150
flat angles C4'-P-C4' energy: -30.884
flat angles P-C4'-P energy: -13.345
tors. eta vs tors. theta energy: -7.309
Dist. restrs. and SS energy: 7.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 71
Temperature: 1.300000
Total energy: -152.631866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.631866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.443044 (E_RNA)
where:
Base-Base interactions energy: -64.302
where: short stacking energy: -40.302
Base-Backbone interact. energy: -1.283
local terms energy: -99.857227
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -32.033
flat angles C4'-P-C4' energy: -28.354
flat angles P-C4'-P energy: -18.905
tors. eta vs tors. theta energy: 6.579
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: 10, replica: 7
=====================================
Write number: 71
Temperature: 1.350000
Total energy: -139.257849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.257849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.932550 (E_RNA)
where:
Base-Base interactions energy: -59.662
where: short stacking energy: -45.540
Base-Backbone interact. energy: -0.374
local terms energy: -87.896571
where:
bonds (distance) C4'-P energy: -33.598
bonds (distance) P-C4' energy: -21.683
flat angles C4'-P-C4' energy: -22.749
flat angles P-C4'-P energy: -7.202
tors. eta vs tors. theta energy: -2.665
Dist. restrs. and SS energy: 8.675 (S_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: 72
Temperature: 0.900000
Total energy: -505.210801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.210801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.781068 (E_RNA)
where:
Base-Base interactions energy: -340.555
where: short stacking energy: -151.420
Base-Backbone interact. energy: -0.423
local terms energy: -172.802158
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -35.945
flat angles C4'-P-C4' energy: -31.340
flat angles P-C4'-P energy: -31.509
tors. eta vs tors. theta energy: -43.645
Dist. restrs. and SS energy: 8.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 72
Temperature: 0.950000
Total energy: -492.600411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.600411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.155051 (E_RNA)
where:
Base-Base interactions energy: -333.990
where: short stacking energy: -149.519
Base-Backbone interact. energy: -2.271
local terms energy: -165.894644
where:
bonds (distance) C4'-P energy: -34.614
bonds (distance) P-C4' energy: -25.369
flat angles C4'-P-C4' energy: -30.525
flat angles P-C4'-P energy: -24.948
tors. eta vs tors. theta energy: -50.439
Dist. restrs. and SS energy: 9.555 (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: 10
=====================================
Write number: 72
Temperature: 1.000000
Total energy: -446.057415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.057415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.751824 (E_RNA)
where:
Base-Base interactions energy: -305.687
where: short stacking energy: -119.647
Base-Backbone interact. energy: -0.882
local terms energy: -156.183579
where:
bonds (distance) C4'-P energy: -32.881
bonds (distance) P-C4' energy: -31.764
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -25.037
tors. eta vs tors. theta energy: -35.283
Dist. restrs. and SS energy: 16.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 72
Temperature: 1.050000
Total energy: -416.378767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.378767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.340462 (E_RNA)
where:
Base-Base interactions energy: -270.345
where: short stacking energy: -112.486
Base-Backbone interact. energy: -0.249
local terms energy: -158.747052
where:
bonds (distance) C4'-P energy: -36.297
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -38.643
flat angles P-C4'-P energy: -19.790
tors. eta vs tors. theta energy: -33.147
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: 5, replica: 5
=====================================
Write number: 72
Temperature: 1.100000
Total energy: -380.709025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.709025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.367619 (E_RNA)
where:
Base-Base interactions energy: -246.075
where: short stacking energy: -116.557
Base-Backbone interact. energy: -0.315
local terms energy: -156.695369
where:
bonds (distance) C4'-P energy: -34.683
bonds (distance) P-C4' energy: -39.143
flat angles C4'-P-C4' energy: -32.018
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -35.973
Dist. restrs. and SS energy: 21.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.718 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 72
Temperature: 1.150000
Total energy: -386.131945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.131945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.597595 (E_RNA)
where:
Base-Base interactions energy: -245.827
where: short stacking energy: -105.327
Base-Backbone interact. energy: -0.761
local terms energy: -149.831342
where:
bonds (distance) C4'-P energy: -33.216
bonds (distance) P-C4' energy: -32.763
flat angles C4'-P-C4' energy: -32.233
flat angles P-C4'-P energy: -18.865
tors. eta vs tors. theta energy: -32.755
Dist. restrs. and SS energy: 9.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 72
Temperature: 1.200000
Total energy: -253.167649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.167649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.395642 (E_RNA)
where:
Base-Base interactions energy: -167.220
where: short stacking energy: -79.956
Base-Backbone interact. energy: -0.537
local terms energy: -98.638451
where:
bonds (distance) C4'-P energy: -24.424
bonds (distance) P-C4' energy: -17.010
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -14.775
tors. eta vs tors. theta energy: -14.713
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: 8, replica: 8
=====================================
Write number: 72
Temperature: 1.250000
Total energy: -184.396258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.396258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.703682 (E_RNA)
where:
Base-Base interactions energy: -103.268
where: short stacking energy: -47.387
Base-Backbone interact. energy: -0.800
local terms energy: -89.635673
where:
bonds (distance) C4'-P energy: -28.692
bonds (distance) P-C4' energy: -20.765
flat angles C4'-P-C4' energy: -19.839
flat angles P-C4'-P energy: -14.949
tors. eta vs tors. theta energy: -5.390
Dist. restrs. and SS energy: 9.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 72
Temperature: 1.300000
Total energy: -174.686448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.686448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.640994 (E_RNA)
where:
Base-Base interactions energy: -77.556
where: short stacking energy: -55.808
Base-Backbone interact. energy: -1.546
local terms energy: -110.539531
where:
bonds (distance) C4'-P energy: -28.973
bonds (distance) P-C4' energy: -26.338
flat angles C4'-P-C4' energy: -31.877
flat angles P-C4'-P energy: -15.642
tors. eta vs tors. theta energy: -7.709
Dist. restrs. and SS energy: 14.955 (S_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: 72
Temperature: 1.350000
Total energy: -151.408836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.408836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.312332 (E_RNA)
where:
Base-Base interactions energy: -87.210
where: short stacking energy: -43.121
Base-Backbone interact. energy: 0.640
local terms energy: -85.742158
where:
bonds (distance) C4'-P energy: -19.076
bonds (distance) P-C4' energy: -27.054
flat angles C4'-P-C4' energy: -30.077
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: 4.390
Dist. restrs. and SS energy: 20.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 73
Temperature: 0.900000
Total energy: -511.262870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.262870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.506958 (E_RNA)
where:
Base-Base interactions energy: -351.020
where: short stacking energy: -141.333
Base-Backbone interact. energy: 0.537
local terms energy: -172.023424
where:
bonds (distance) C4'-P energy: -35.974
bonds (distance) P-C4' energy: -35.896
flat angles C4'-P-C4' energy: -36.379
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -46.018
Dist. restrs. and SS energy: 11.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 73
Temperature: 0.950000
Total energy: -495.401737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.401737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.567586 (E_RNA)
where:
Base-Base interactions energy: -327.227
where: short stacking energy: -142.128
Base-Backbone interact. energy: -0.276
local terms energy: -178.065174
where:
bonds (distance) C4'-P energy: -33.055
bonds (distance) P-C4' energy: -34.692
flat angles C4'-P-C4' energy: -36.877
flat angles P-C4'-P energy: -23.246
tors. eta vs tors. theta energy: -50.195
Dist. restrs. and SS energy: 10.166 (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: 10
=====================================
Write number: 73
Temperature: 1.000000
Total energy: -439.355657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.355657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.148397 (E_RNA)
where:
Base-Base interactions energy: -298.804
where: short stacking energy: -123.789
Base-Backbone interact. energy: -1.122
local terms energy: -154.222751
where:
bonds (distance) C4'-P energy: -27.419
bonds (distance) P-C4' energy: -31.937
flat angles C4'-P-C4' energy: -39.133
flat angles P-C4'-P energy: -23.955
tors. eta vs tors. theta energy: -31.778
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: 4, replica: 2
=====================================
Write number: 73
Temperature: 1.050000
Total energy: -425.507443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.507443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.875017 (E_RNA)
where:
Base-Base interactions energy: -296.617
where: short stacking energy: -121.871
Base-Backbone interact. energy: -0.631
local terms energy: -144.626962
where:
bonds (distance) C4'-P energy: -31.064
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -29.698
flat angles P-C4'-P energy: -18.818
tors. eta vs tors. theta energy: -33.333
Dist. restrs. and SS energy: 16.368 (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: 5
=====================================
Write number: 73
Temperature: 1.100000
Total energy: -387.643301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.643301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.954974 (E_RNA)
where:
Base-Base interactions energy: -255.088
where: short stacking energy: -115.842
Base-Backbone interact. energy: -0.852
local terms energy: -148.015118
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -32.921
flat angles C4'-P-C4' energy: -30.339
flat angles P-C4'-P energy: -19.457
tors. eta vs tors. theta energy: -35.542
Dist. restrs. and SS energy: 16.312 (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: 3
=====================================
Write number: 73
Temperature: 1.150000
Total energy: -399.875029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.875029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.603233 (E_RNA)
where:
Base-Base interactions energy: -273.419
where: short stacking energy: -126.891
Base-Backbone interact. energy: -0.296
local terms energy: -135.982461
where:
bonds (distance) C4'-P energy: -28.087
bonds (distance) P-C4' energy: -26.922
flat angles C4'-P-C4' energy: -24.255
flat angles P-C4'-P energy: -19.121
tors. eta vs tors. theta energy: -37.598
Dist. restrs. and SS energy: 8.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.094 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 73
Temperature: 1.200000
Total energy: -282.825837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.825837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.786430 (E_RNA)
where:
Base-Base interactions energy: -173.468
where: short stacking energy: -89.450
Base-Backbone interact. energy: -1.102
local terms energy: -124.215497
where:
bonds (distance) C4'-P energy: -31.238
bonds (distance) P-C4' energy: -30.569
flat angles C4'-P-C4' energy: -27.183
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -16.233
Dist. restrs. and SS energy: 15.961 (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: 8
=====================================
Write number: 73
Temperature: 1.250000
Total energy: -202.259381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.259381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.960610 (E_RNA)
where:
Base-Base interactions energy: -101.248
where: short stacking energy: -49.646
Base-Backbone interact. energy: 2.482
local terms energy: -112.194968
where:
bonds (distance) C4'-P energy: -33.493
bonds (distance) P-C4' energy: -26.360
flat angles C4'-P-C4' energy: -25.102
flat angles P-C4'-P energy: -23.473
tors. eta vs tors. theta energy: -3.767
Dist. restrs. and SS energy: 8.701 (S_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: 73
Temperature: 1.300000
Total energy: -154.193567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.193567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.418179 (E_RNA)
where:
Base-Base interactions energy: -56.436
where: short stacking energy: -31.912
Base-Backbone interact. energy: 2.128
local terms energy: -108.110810
where:
bonds (distance) C4'-P energy: -28.687
bonds (distance) P-C4' energy: -35.847
flat angles C4'-P-C4' energy: -30.905
flat angles P-C4'-P energy: -13.771
tors. eta vs tors. theta energy: 1.099
Dist. restrs. and SS energy: 8.225 (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: 7
=====================================
Write number: 73
Temperature: 1.350000
Total energy: -157.423385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.423385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.002103 (E_RNA)
where:
Base-Base interactions energy: -88.545
where: short stacking energy: -38.575
Base-Backbone interact. energy: -0.569
local terms energy: -91.887315
where:
bonds (distance) C4'-P energy: -22.497
bonds (distance) P-C4' energy: -31.126
flat angles C4'-P-C4' energy: -25.715
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: 3.895
Dist. restrs. and SS energy: 23.579 (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: 9
=====================================
Write number: 74
Temperature: 0.900000
Total energy: -502.955735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.955735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.477415 (E_RNA)
where:
Base-Base interactions energy: -350.065
where: short stacking energy: -144.395
Base-Backbone interact. energy: -0.730
local terms energy: -164.682150
where:
bonds (distance) C4'-P energy: -27.359
bonds (distance) P-C4' energy: -36.802
flat angles C4'-P-C4' energy: -36.078
flat angles P-C4'-P energy: -17.091
tors. eta vs tors. theta energy: -47.352
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: 2, replica: 1
=====================================
Write number: 74
Temperature: 0.950000
Total energy: -500.304127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.304127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.947716 (E_RNA)
where:
Base-Base interactions energy: -335.618
where: short stacking energy: -153.045
Base-Backbone interact. energy: -0.034
local terms energy: -172.296239
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -37.456
flat angles P-C4'-P energy: -26.931
tors. eta vs tors. theta energy: -48.572
Dist. restrs. and SS energy: 7.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 74
Temperature: 1.000000
Total energy: -449.130438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.130438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.345611 (E_RNA)
where:
Base-Base interactions energy: -306.034
where: short stacking energy: -126.048
Base-Backbone interact. energy: -0.436
local terms energy: -157.875470
where:
bonds (distance) C4'-P energy: -27.875
bonds (distance) P-C4' energy: -33.272
flat angles C4'-P-C4' energy: -32.800
flat angles P-C4'-P energy: -25.763
tors. eta vs tors. theta energy: -38.166
Dist. restrs. and SS energy: 15.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 74
Temperature: 1.050000
Total energy: -436.629477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.629477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.780430 (E_RNA)
where:
Base-Base interactions energy: -287.846
where: short stacking energy: -125.653
Base-Backbone interact. energy: -0.852
local terms energy: -162.082001
where:
bonds (distance) C4'-P energy: -26.291
bonds (distance) P-C4' energy: -39.896
flat angles C4'-P-C4' energy: -34.132
flat angles P-C4'-P energy: -24.648
tors. eta vs tors. theta energy: -37.115
Dist. restrs. and SS energy: 14.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 74
Temperature: 1.100000
Total energy: -396.089296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.089296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.266063 (E_RNA)
where:
Base-Base interactions energy: -256.889
where: short stacking energy: -125.159
Base-Backbone interact. energy: -0.812
local terms energy: -155.565061
where:
bonds (distance) C4'-P energy: -27.810
bonds (distance) P-C4' energy: -31.587
flat angles C4'-P-C4' energy: -32.879
flat angles P-C4'-P energy: -24.633
tors. eta vs tors. theta energy: -38.657
Dist. restrs. and SS energy: 17.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 74
Temperature: 1.150000
Total energy: -369.030499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.030499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.037154 (E_RNA)
where:
Base-Base interactions energy: -242.928
where: short stacking energy: -113.945
Base-Backbone interact. energy: -0.593
local terms energy: -137.543369
where:
bonds (distance) C4'-P energy: -33.999
bonds (distance) P-C4' energy: -27.152
flat angles C4'-P-C4' energy: -24.662
flat angles P-C4'-P energy: -16.184
tors. eta vs tors. theta energy: -35.547
Dist. restrs. and SS energy: 10.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.028 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 74
Temperature: 1.200000
Total energy: -296.040642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.040642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.067576 (E_RNA)
where:
Base-Base interactions energy: -185.281
where: short stacking energy: -94.514
Base-Backbone interact. energy: -1.399
local terms energy: -125.386842
where:
bonds (distance) C4'-P energy: -22.203
bonds (distance) P-C4' energy: -34.028
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -16.531
tors. eta vs tors. theta energy: -19.474
Dist. restrs. and SS energy: 16.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 74
Temperature: 1.250000
Total energy: -156.724256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.724256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.990218 (E_RNA)
where:
Base-Base interactions energy: -73.138
where: short stacking energy: -41.886
Base-Backbone interact. energy: 2.540
local terms energy: -103.392099
where:
bonds (distance) C4'-P energy: -30.310
bonds (distance) P-C4' energy: -29.095
flat angles C4'-P-C4' energy: -29.598
flat angles P-C4'-P energy: -17.980
tors. eta vs tors. theta energy: 3.592
Dist. restrs. and SS energy: 17.266 (S_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: 74
Temperature: 1.300000
Total energy: -154.327513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.327513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.348570 (E_RNA)
where:
Base-Base interactions energy: -69.508
where: short stacking energy: -51.403
Base-Backbone interact. energy: -0.671
local terms energy: -104.169011
where:
bonds (distance) C4'-P energy: -22.506
bonds (distance) P-C4' energy: -32.448
flat angles C4'-P-C4' energy: -27.121
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: -4.494
Dist. restrs. and SS energy: 20.021 (S_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: 74
Temperature: 1.350000
Total energy: -136.438108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.438108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.604055 (E_RNA)
where:
Base-Base interactions energy: -57.225
where: short stacking energy: -48.976
Base-Backbone interact. energy: -0.017
local terms energy: -94.362000
where:
bonds (distance) C4'-P energy: -22.047
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -17.150
tors. eta vs tors. theta energy: 5.765
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: 1, replica: 9
=====================================
Write number: 75
Temperature: 0.900000
Total energy: -511.999457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.999457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.029564 (E_RNA)
where:
Base-Base interactions energy: -352.627
where: short stacking energy: -148.182
Base-Backbone interact. energy: -1.187
local terms energy: -171.291408
where:
bonds (distance) C4'-P energy: -30.038
bonds (distance) P-C4' energy: -36.624
flat angles C4'-P-C4' energy: -33.526
flat angles P-C4'-P energy: -22.660
tors. eta vs tors. theta energy: -48.443
Dist. restrs. and SS energy: 12.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 75
Temperature: 0.950000
Total energy: -494.102853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.102853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.359519 (E_RNA)
where:
Base-Base interactions energy: -324.378
where: short stacking energy: -149.939
Base-Backbone interact. energy: -0.476
local terms energy: -177.505218
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -35.460
flat angles C4'-P-C4' energy: -37.017
flat angles P-C4'-P energy: -30.604
tors. eta vs tors. theta energy: -45.360
Dist. restrs. and SS energy: 8.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 75
Temperature: 1.000000
Total energy: -442.556139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.556139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.941573 (E_RNA)
where:
Base-Base interactions energy: -299.744
where: short stacking energy: -131.569
Base-Backbone interact. energy: -0.252
local terms energy: -157.946090
where:
bonds (distance) C4'-P energy: -35.383
bonds (distance) P-C4' energy: -28.126
flat angles C4'-P-C4' energy: -35.039
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -37.557
Dist. restrs. and SS energy: 15.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 75
Temperature: 1.050000
Total energy: -439.918744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.918744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.307421 (E_RNA)
where:
Base-Base interactions energy: -310.054
where: short stacking energy: -122.440
Base-Backbone interact. energy: -1.987
local terms energy: -139.266410
where:
bonds (distance) C4'-P energy: -25.716
bonds (distance) P-C4' energy: -26.162
flat angles C4'-P-C4' energy: -30.342
flat angles P-C4'-P energy: -19.369
tors. eta vs tors. theta energy: -37.678
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: 5, replica: 5
=====================================
Write number: 75
Temperature: 1.100000
Total energy: -385.598452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.598452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.597417 (E_RNA)
where:
Base-Base interactions energy: -258.758
where: short stacking energy: -118.027
Base-Backbone interact. energy: -0.725
local terms energy: -145.225674
where:
bonds (distance) C4'-P energy: -29.764
bonds (distance) P-C4' energy: -31.066
flat angles C4'-P-C4' energy: -28.452
flat angles P-C4'-P energy: -20.171
tors. eta vs tors. theta energy: -35.773
Dist. restrs. and SS energy: 18.999 (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: 3
=====================================
Write number: 75
Temperature: 1.150000
Total energy: -367.476258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.476258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.632458 (E_RNA)
where:
Base-Base interactions energy: -239.287
where: short stacking energy: -113.614
Base-Backbone interact. energy: -0.106
local terms energy: -138.942091
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -26.512
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -17.912
tors. eta vs tors. theta energy: -35.497
Dist. restrs. and SS energy: 10.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 75
Temperature: 1.200000
Total energy: -276.992361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.992361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.282795 (E_RNA)
where:
Base-Base interactions energy: -178.709
where: short stacking energy: -70.797
Base-Backbone interact. energy: 3.553
local terms energy: -115.126497
where:
bonds (distance) C4'-P energy: -30.989
bonds (distance) P-C4' energy: -28.120
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -13.683
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: 75
Temperature: 1.250000
Total energy: -151.388376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.388376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.428252 (E_RNA)
where:
Base-Base interactions energy: -60.438
where: short stacking energy: -44.214
Base-Backbone interact. energy: -0.975
local terms energy: -101.014743
where:
bonds (distance) C4'-P energy: -33.056
bonds (distance) P-C4' energy: -31.555
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -12.676
tors. eta vs tors. theta energy: 0.019
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: 9, replica: 8
=====================================
Write number: 75
Temperature: 1.300000
Total energy: -159.107869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.107869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.449189 (E_RNA)
where:
Base-Base interactions energy: -70.534
where: short stacking energy: -38.360
Base-Backbone interact. energy: -0.791
local terms energy: -100.124152
where:
bonds (distance) C4'-P energy: -26.298
bonds (distance) P-C4' energy: -26.102
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -17.276
tors. eta vs tors. theta energy: -1.408
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: 10, replica: 6
=====================================
Write number: 75
Temperature: 1.350000
Total energy: -144.872107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.872107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.035958 (E_RNA)
where:
Base-Base interactions energy: -55.647
where: short stacking energy: -41.934
Base-Backbone interact. energy: -0.302
local terms energy: -102.086805
where:
bonds (distance) C4'-P energy: -25.560
bonds (distance) P-C4' energy: -25.395
flat angles C4'-P-C4' energy: -21.640
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -5.956
Dist. restrs. and SS energy: 13.164 (S_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: 76
Temperature: 0.900000
Total energy: -518.922434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.922434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.524077 (E_RNA)
where:
Base-Base interactions energy: -356.445
where: short stacking energy: -131.950
Base-Backbone interact. energy: -2.512
local terms energy: -170.567194
where:
bonds (distance) C4'-P energy: -35.874
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -32.569
flat angles P-C4'-P energy: -27.781
tors. eta vs tors. theta energy: -43.445
Dist. restrs. and SS energy: 10.602 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 76
Temperature: 0.950000
Total energy: -490.070939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.070939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.568902 (E_RNA)
where:
Base-Base interactions energy: -328.590
where: short stacking energy: -149.151
Base-Backbone interact. energy: -0.576
local terms energy: -170.403079
where:
bonds (distance) C4'-P energy: -25.041
bonds (distance) P-C4' energy: -34.916
flat angles C4'-P-C4' energy: -39.044
flat angles P-C4'-P energy: -22.205
tors. eta vs tors. theta energy: -49.196
Dist. restrs. and SS energy: 9.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 76
Temperature: 1.000000
Total energy: -461.275352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.275352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.920104 (E_RNA)
where:
Base-Base interactions energy: -312.352
where: short stacking energy: -127.907
Base-Backbone interact. energy: 0.384
local terms energy: -165.952355
where:
bonds (distance) C4'-P energy: -32.553
bonds (distance) P-C4' energy: -35.657
flat angles C4'-P-C4' energy: -36.942
flat angles P-C4'-P energy: -26.628
tors. eta vs tors. theta energy: -34.173
Dist. restrs. and SS energy: 16.645 (S_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: 76
Temperature: 1.050000
Total energy: -422.668408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.668408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.643711 (E_RNA)
where:
Base-Base interactions energy: -298.401
where: short stacking energy: -120.538
Base-Backbone interact. energy: -0.722
local terms energy: -139.521105
where:
bonds (distance) C4'-P energy: -25.947
bonds (distance) P-C4' energy: -32.725
flat angles C4'-P-C4' energy: -32.023
flat angles P-C4'-P energy: -19.461
tors. eta vs tors. theta energy: -29.365
Dist. restrs. and SS energy: 15.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 76
Temperature: 1.100000
Total energy: -366.454934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.454934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.329792 (E_RNA)
where:
Base-Base interactions energy: -238.114
where: short stacking energy: -109.993
Base-Backbone interact. energy: 0.630
local terms energy: -142.845874
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -33.381
flat angles C4'-P-C4' energy: -31.730
flat angles P-C4'-P energy: -23.604
tors. eta vs tors. theta energy: -25.911
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: 6, replica: 3
=====================================
Write number: 76
Temperature: 1.150000
Total energy: -359.150703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.150703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.837080 (E_RNA)
where:
Base-Base interactions energy: -232.449
where: short stacking energy: -114.643
Base-Backbone interact. energy: -0.102
local terms energy: -133.285902
where:
bonds (distance) C4'-P energy: -25.540
bonds (distance) P-C4' energy: -24.665
flat angles C4'-P-C4' energy: -34.147
flat angles P-C4'-P energy: -22.368
tors. eta vs tors. theta energy: -26.566
Dist. restrs. and SS energy: 6.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 76
Temperature: 1.200000
Total energy: -266.808482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.808482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.870377 (E_RNA)
where:
Base-Base interactions energy: -180.284
where: short stacking energy: -67.802
Base-Backbone interact. energy: 0.644
local terms energy: -99.187940
where:
bonds (distance) C4'-P energy: -29.400
bonds (distance) P-C4' energy: -24.184
flat angles C4'-P-C4' energy: -20.327
flat angles P-C4'-P energy: -13.005
tors. eta vs tors. theta energy: -12.272
Dist. restrs. and SS energy: 8.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.958 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 76
Temperature: 1.250000
Total energy: -173.342939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.342939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.908299 (E_RNA)
where:
Base-Base interactions energy: -85.510
where: short stacking energy: -57.169
Base-Backbone interact. energy: 1.081
local terms energy: -105.479643
where:
bonds (distance) C4'-P energy: -24.499
bonds (distance) P-C4' energy: -35.587
flat angles C4'-P-C4' energy: -26.291
flat angles P-C4'-P energy: -22.356
tors. eta vs tors. theta energy: 3.253
Dist. restrs. and SS energy: 16.565 (S_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: 76
Temperature: 1.300000
Total energy: -160.624860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.624860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.687744 (E_RNA)
where:
Base-Base interactions energy: -74.938
where: short stacking energy: -47.489
Base-Backbone interact. energy: -0.653
local terms energy: -104.096949
where:
bonds (distance) C4'-P energy: -34.301
bonds (distance) P-C4' energy: -31.068
flat angles C4'-P-C4' energy: -23.036
flat angles P-C4'-P energy: -10.166
tors. eta vs tors. theta energy: -5.526
Dist. restrs. and SS energy: 19.063 (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: 8
=====================================
Write number: 76
Temperature: 1.350000
Total energy: -151.658403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.658403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.210496 (E_RNA)
where:
Base-Base interactions energy: -84.363
where: short stacking energy: -43.589
Base-Backbone interact. energy: 1.870
local terms energy: -86.716940
where:
bonds (distance) C4'-P energy: -26.559
bonds (distance) P-C4' energy: -29.604
flat angles C4'-P-C4' energy: -9.922
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -5.920
Dist. restrs. and SS energy: 17.552 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 77
Temperature: 0.900000
Total energy: -507.331014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.331014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.829737 (E_RNA)
where:
Base-Base interactions energy: -352.457
where: short stacking energy: -153.248
Base-Backbone interact. energy: -0.929
local terms energy: -165.444000
where:
bonds (distance) C4'-P energy: -24.175
bonds (distance) P-C4' energy: -34.931
flat angles C4'-P-C4' energy: -37.104
flat angles P-C4'-P energy: -23.506
tors. eta vs tors. theta energy: -45.727
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: 2, replica: 2
=====================================
Write number: 77
Temperature: 0.950000
Total energy: -474.503469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.503469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.319105 (E_RNA)
where:
Base-Base interactions energy: -316.333
where: short stacking energy: -138.687
Base-Backbone interact. energy: -1.207
local terms energy: -169.779257
where:
bonds (distance) C4'-P energy: -32.802
bonds (distance) P-C4' energy: -35.558
flat angles C4'-P-C4' energy: -34.714
flat angles P-C4'-P energy: -25.135
tors. eta vs tors. theta energy: -41.570
Dist. restrs. and SS energy: 12.816 (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: 77
Temperature: 1.000000
Total energy: -452.565586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.565586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.194197 (E_RNA)
where:
Base-Base interactions energy: -300.636
where: short stacking energy: -134.453
Base-Backbone interact. energy: 0.296
local terms energy: -159.854114
where:
bonds (distance) C4'-P energy: -32.645
bonds (distance) P-C4' energy: -28.623
flat angles C4'-P-C4' energy: -39.654
flat angles P-C4'-P energy: -21.912
tors. eta vs tors. theta energy: -37.021
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: 4, replica: 5
=====================================
Write number: 77
Temperature: 1.050000
Total energy: -352.209825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.209825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.293666 (E_RNA)
where:
Base-Base interactions energy: -224.755
where: short stacking energy: -104.123
Base-Backbone interact. energy: -0.956
local terms energy: -136.751093
where:
bonds (distance) C4'-P energy: -27.300
bonds (distance) P-C4' energy: -33.569
flat angles C4'-P-C4' energy: -32.363
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -28.089
Dist. restrs. and SS energy: 10.084 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 77
Temperature: 1.100000
Total energy: -403.083861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.083861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.828874 (E_RNA)
where:
Base-Base interactions energy: -271.961
where: short stacking energy: -106.618
Base-Backbone interact. energy: -0.527
local terms energy: -147.340820
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -33.787
flat angles C4'-P-C4' energy: -34.187
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -26.059
Dist. restrs. and SS energy: 16.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 77
Temperature: 1.150000
Total energy: -388.077429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.077429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.554761 (E_RNA)
where:
Base-Base interactions energy: -252.071
where: short stacking energy: -114.299
Base-Backbone interact. energy: -1.261
local terms energy: -142.223242
where:
bonds (distance) C4'-P energy: -28.765
bonds (distance) P-C4' energy: -36.068
flat angles C4'-P-C4' energy: -31.621
flat angles P-C4'-P energy: -21.813
tors. eta vs tors. theta energy: -23.957
Dist. restrs. and SS energy: 7.477 (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: 4
=====================================
Write number: 77
Temperature: 1.200000
Total energy: -301.452262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.452262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.706869 (E_RNA)
where:
Base-Base interactions energy: -195.789
where: short stacking energy: -66.997
Base-Backbone interact. energy: -0.035
local terms energy: -119.882468
where:
bonds (distance) C4'-P energy: -30.955
bonds (distance) P-C4' energy: -34.789
flat angles C4'-P-C4' energy: -28.556
flat angles P-C4'-P energy: -15.295
tors. eta vs tors. theta energy: -10.287
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: 8, replica: 6
=====================================
Write number: 77
Temperature: 1.250000
Total energy: -169.592692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.592692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.234920 (E_RNA)
where:
Base-Base interactions energy: -85.515
where: short stacking energy: -46.781
Base-Backbone interact. energy: 0.771
local terms energy: -94.491764
where:
bonds (distance) C4'-P energy: -21.121
bonds (distance) P-C4' energy: -36.592
flat angles C4'-P-C4' energy: -27.635
flat angles P-C4'-P energy: -9.878
tors. eta vs tors. theta energy: 0.735
Dist. restrs. and SS energy: 9.642 (S_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: 77
Temperature: 1.300000
Total energy: -160.448164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.448164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.642190 (E_RNA)
where:
Base-Base interactions energy: -59.249
where: short stacking energy: -42.191
Base-Backbone interact. energy: -1.056
local terms energy: -114.337334
where:
bonds (distance) C4'-P energy: -30.442
bonds (distance) P-C4' energy: -36.323
flat angles C4'-P-C4' energy: -26.087
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: 0.142
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: 10, replica: 8
=====================================
Write number: 77
Temperature: 1.350000
Total energy: -130.456774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.456774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.514431 (E_RNA)
where:
Base-Base interactions energy: -54.045
where: short stacking energy: -30.131
Base-Backbone interact. energy: -1.534
local terms energy: -93.935763
where:
bonds (distance) C4'-P energy: -26.119
bonds (distance) P-C4' energy: -27.509
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -13.073
tors. eta vs tors. theta energy: 3.210
Dist. restrs. and SS energy: 19.058 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 78
Temperature: 0.900000
Total energy: -506.659766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.659766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.194706 (E_RNA)
where:
Base-Base interactions energy: -361.638
where: short stacking energy: -147.280
Base-Backbone interact. energy: -0.174
local terms energy: -158.114150
where:
bonds (distance) C4'-P energy: -25.183
bonds (distance) P-C4' energy: -36.711
flat angles C4'-P-C4' energy: -33.845
flat angles P-C4'-P energy: -20.293
tors. eta vs tors. theta energy: -42.082
Dist. restrs. and SS energy: 11.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.732 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 78
Temperature: 0.950000
Total energy: -457.823982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.823982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.400964 (E_RNA)
where:
Base-Base interactions energy: -304.344
where: short stacking energy: -118.509
Base-Backbone interact. energy: -0.710
local terms energy: -164.437179
where:
bonds (distance) C4'-P energy: -33.399
bonds (distance) P-C4' energy: -37.273
flat angles C4'-P-C4' energy: -32.624
flat angles P-C4'-P energy: -21.042
tors. eta vs tors. theta energy: -40.100
Dist. restrs. and SS energy: 11.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 78
Temperature: 1.000000
Total energy: -460.250728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.250728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.865489 (E_RNA)
where:
Base-Base interactions energy: -312.941
where: short stacking energy: -140.027
Base-Backbone interact. energy: -0.325
local terms energy: -155.599044
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -31.022
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -40.252
Dist. restrs. and SS energy: 8.615 (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: 5
=====================================
Write number: 78
Temperature: 1.050000
Total energy: -354.994012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.994012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.625990 (E_RNA)
where:
Base-Base interactions energy: -225.969
where: short stacking energy: -121.494
Base-Backbone interact. energy: -1.394
local terms energy: -137.537366
where:
bonds (distance) C4'-P energy: -27.168
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -30.181
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -31.287
Dist. restrs. and SS energy: 9.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.275 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 78
Temperature: 1.100000
Total energy: -406.477977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.477977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.440152 (E_RNA)
where:
Base-Base interactions energy: -291.529
where: short stacking energy: -101.432
Base-Backbone interact. energy: -0.736
local terms energy: -129.174745
where:
bonds (distance) C4'-P energy: -17.481
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -28.381
flat angles P-C4'-P energy: -23.390
tors. eta vs tors. theta energy: -29.401
Dist. restrs. and SS energy: 14.962 (S_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: 78
Temperature: 1.150000
Total energy: -362.096515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.096515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.585580 (E_RNA)
where:
Base-Base interactions energy: -244.064
where: short stacking energy: -119.671
Base-Backbone interact. energy: 0.321
local terms energy: -128.841659
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -31.445
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -10.989
tors. eta vs tors. theta energy: -30.581
Dist. restrs. and SS energy: 10.489 (S_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: -278.237857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.237857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.350345 (E_RNA)
where:
Base-Base interactions energy: -172.294
where: short stacking energy: -80.845
Base-Backbone interact. energy: -0.660
local terms energy: -115.397152
where:
bonds (distance) C4'-P energy: -29.927
bonds (distance) P-C4' energy: -23.643
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -8.955
tors. eta vs tors. theta energy: -19.980
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: 8, replica: 6
=====================================
Write number: 78
Temperature: 1.250000
Total energy: -211.450678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.450678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.694177 (E_RNA)
where:
Base-Base interactions energy: -112.507
where: short stacking energy: -64.537
Base-Backbone interact. energy: 1.386
local terms energy: -112.573224
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -25.740
flat angles P-C4'-P energy: -17.266
tors. eta vs tors. theta energy: -12.514
Dist. restrs. and SS energy: 12.243 (S_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: 78
Temperature: 1.300000
Total energy: -169.308829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.308829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.448313 (E_RNA)
where:
Base-Base interactions energy: -63.376
where: short stacking energy: -47.051
Base-Backbone interact. energy: -1.000
local terms energy: -113.073032
where:
bonds (distance) C4'-P energy: -25.313
bonds (distance) P-C4' energy: -33.346
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -16.956
tors. eta vs tors. theta energy: -8.369
Dist. restrs. and SS energy: 8.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 78
Temperature: 1.350000
Total energy: -154.680940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.680940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.942638 (E_RNA)
where:
Base-Base interactions energy: -63.190
where: short stacking energy: -33.266
Base-Backbone interact. energy: -1.297
local terms energy: -109.455565
where:
bonds (distance) C4'-P energy: -33.660
bonds (distance) P-C4' energy: -34.174
flat angles C4'-P-C4' energy: -29.946
flat angles P-C4'-P energy: -15.865
tors. eta vs tors. theta energy: 4.190
Dist. restrs. and SS energy: 19.262 (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: 9
=====================================
Write number: 79
Temperature: 0.900000
Total energy: -512.159901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.159901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.729070 (E_RNA)
where:
Base-Base interactions energy: -349.892
where: short stacking energy: -143.473
Base-Backbone interact. energy: -1.522
local terms energy: -173.314968
where:
bonds (distance) C4'-P energy: -27.797
bonds (distance) P-C4' energy: -40.992
flat angles C4'-P-C4' energy: -34.333
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -46.937
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: 2, replica: 1
=====================================
Write number: 79
Temperature: 0.950000
Total energy: -460.855022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.855022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.846830 (E_RNA)
where:
Base-Base interactions energy: -297.155
where: short stacking energy: -143.765
Base-Backbone interact. energy: -0.513
local terms energy: -173.178517
where:
bonds (distance) C4'-P energy: -29.835
bonds (distance) P-C4' energy: -36.882
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -25.576
tors. eta vs tors. theta energy: -48.436
Dist. restrs. and SS energy: 9.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 2
=====================================
Write number: 79
Temperature: 1.000000
Total energy: -452.568987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.568987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.804868 (E_RNA)
where:
Base-Base interactions energy: -299.775
where: short stacking energy: -122.962
Base-Backbone interact. energy: -0.483
local terms energy: -166.546323
where:
bonds (distance) C4'-P energy: -36.199
bonds (distance) P-C4' energy: -32.175
flat angles C4'-P-C4' energy: -33.816
flat angles P-C4'-P energy: -22.601
tors. eta vs tors. theta energy: -41.756
Dist. restrs. and SS energy: 14.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 79
Temperature: 1.050000
Total energy: -405.914423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.914423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.744003 (E_RNA)
where:
Base-Base interactions energy: -274.935
where: short stacking energy: -114.707
Base-Backbone interact. energy: 0.532
local terms energy: -145.340275
where:
bonds (distance) C4'-P energy: -29.665
bonds (distance) P-C4' energy: -25.295
flat angles C4'-P-C4' energy: -39.984
flat angles P-C4'-P energy: -26.361
tors. eta vs tors. theta energy: -24.035
Dist. restrs. and SS energy: 13.830 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 79
Temperature: 1.100000
Total energy: -356.030724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.030724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.146005 (E_RNA)
where:
Base-Base interactions energy: -222.431
where: short stacking energy: -86.017
Base-Backbone interact. energy: -1.125
local terms energy: -144.590591
where:
bonds (distance) C4'-P energy: -34.577
bonds (distance) P-C4' energy: -30.299
flat angles C4'-P-C4' energy: -31.708
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -24.530
Dist. restrs. and SS energy: 12.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 79
Temperature: 1.150000
Total energy: -358.317484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.317484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.557141 (E_RNA)
where:
Base-Base interactions energy: -230.033
where: short stacking energy: -112.799
Base-Backbone interact. energy: 0.220
local terms energy: -139.686781
where:
bonds (distance) C4'-P energy: -33.396
bonds (distance) P-C4' energy: -30.616
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -13.519
tors. eta vs tors. theta energy: -29.711
Dist. restrs. and SS energy: 9.240 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.943 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 79
Temperature: 1.200000
Total energy: -278.215095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.215095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.424841 (E_RNA)
where:
Base-Base interactions energy: -177.178
where: short stacking energy: -78.992
Base-Backbone interact. energy: -1.347
local terms energy: -109.898885
where:
bonds (distance) C4'-P energy: -28.980
bonds (distance) P-C4' energy: -30.634
flat angles C4'-P-C4' energy: -16.071
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -17.861
Dist. restrs. and SS energy: 10.210 (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: 6
=====================================
Write number: 79
Temperature: 1.250000
Total energy: -201.717648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.717648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.412464 (E_RNA)
where:
Base-Base interactions energy: -91.182
where: short stacking energy: -67.042
Base-Backbone interact. energy: -1.328
local terms energy: -120.902230
where:
bonds (distance) C4'-P energy: -35.547
bonds (distance) P-C4' energy: -30.292
flat angles C4'-P-C4' energy: -25.264
flat angles P-C4'-P energy: -20.360
tors. eta vs tors. theta energy: -9.439
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: 9, replica: 8
=====================================
Write number: 79
Temperature: 1.300000
Total energy: -178.026581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.026581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.401385 (E_RNA)
where:
Base-Base interactions energy: -96.057
where: short stacking energy: -56.170
Base-Backbone interact. energy: -1.527
local terms energy: -96.817513
where:
bonds (distance) C4'-P energy: -21.259
bonds (distance) P-C4' energy: -26.937
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -17.256
tors. eta vs tors. theta energy: -6.274
Dist. restrs. and SS energy: 16.375 (S_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: 79
Temperature: 1.350000
Total energy: -141.449059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.449059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.025866 (E_RNA)
where:
Base-Base interactions energy: -66.913
where: short stacking energy: -42.179
Base-Backbone interact. energy: -1.532
local terms energy: -89.200878
where:
bonds (distance) C4'-P energy: -15.462
bonds (distance) P-C4' energy: -31.080
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -13.244
tors. eta vs tors. theta energy: -2.382
Dist. restrs. and SS energy: 14.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 80
Temperature: 0.900000
Total energy: -511.700193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.700193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.690552 (E_RNA)
where:
Base-Base interactions energy: -354.673
where: short stacking energy: -149.598
Base-Backbone interact. energy: 2.870
local terms energy: -171.887760
where:
bonds (distance) C4'-P energy: -32.381
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -35.932
flat angles P-C4'-P energy: -26.837
tors. eta vs tors. theta energy: -43.129
Dist. restrs. and SS energy: 11.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 80
Temperature: 0.950000
Total energy: -485.105038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.105038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.065743 (E_RNA)
where:
Base-Base interactions energy: -315.698
where: short stacking energy: -144.785
Base-Backbone interact. energy: -0.321
local terms energy: -181.046735
where:
bonds (distance) C4'-P energy: -33.646
bonds (distance) P-C4' energy: -36.290
flat angles C4'-P-C4' energy: -34.445
flat angles P-C4'-P energy: -27.213
tors. eta vs tors. theta energy: -49.452
Dist. restrs. and SS energy: 11.961 (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: 2
=====================================
Write number: 80
Temperature: 1.000000
Total energy: -480.909505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.909505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.431947 (E_RNA)
where:
Base-Base interactions energy: -334.173
where: short stacking energy: -132.294
Base-Backbone interact. energy: -1.031
local terms energy: -159.228520
where:
bonds (distance) C4'-P energy: -31.362
bonds (distance) P-C4' energy: -34.289
flat angles C4'-P-C4' energy: -33.965
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -44.378
Dist. restrs. and SS energy: 13.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 80
Temperature: 1.050000
Total energy: -431.550432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.550432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.995662 (E_RNA)
where:
Base-Base interactions energy: -300.996
where: short stacking energy: -122.224
Base-Backbone interact. energy: -1.030
local terms energy: -143.970372
where:
bonds (distance) C4'-P energy: -24.273
bonds (distance) P-C4' energy: -27.821
flat angles C4'-P-C4' energy: -37.077
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -32.179
Dist. restrs. and SS energy: 14.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 80
Temperature: 1.100000
Total energy: -337.085248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.085248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.565806 (E_RNA)
where:
Base-Base interactions energy: -220.075
where: short stacking energy: -89.952
Base-Backbone interact. energy: -0.505
local terms energy: -129.985978
where:
bonds (distance) C4'-P energy: -25.698
bonds (distance) P-C4' energy: -36.296
flat angles C4'-P-C4' energy: -25.659
flat angles P-C4'-P energy: -18.935
tors. eta vs tors. theta energy: -23.397
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: 6, replica: 3
=====================================
Write number: 80
Temperature: 1.150000
Total energy: -356.015332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.015332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.309780 (E_RNA)
where:
Base-Base interactions energy: -222.457
where: short stacking energy: -90.204
Base-Backbone interact. energy: 0.654
local terms energy: -141.506844
where:
bonds (distance) C4'-P energy: -34.310
bonds (distance) P-C4' energy: -25.821
flat angles C4'-P-C4' energy: -34.038
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -25.894
Dist. restrs. and SS energy: 7.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 80
Temperature: 1.200000
Total energy: -285.985079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.985079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.727686 (E_RNA)
where:
Base-Base interactions energy: -169.073
where: short stacking energy: -78.548
Base-Backbone interact. energy: -0.403
local terms energy: -127.250972
where:
bonds (distance) C4'-P energy: -33.748
bonds (distance) P-C4' energy: -29.669
flat angles C4'-P-C4' energy: -29.472
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -16.330
Dist. restrs. and SS energy: 10.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 80
Temperature: 1.250000
Total energy: -204.257337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.257337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.985319 (E_RNA)
where:
Base-Base interactions energy: -117.796
where: short stacking energy: -52.526
Base-Backbone interact. energy: 0.798
local terms energy: -99.987616
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -26.039
flat angles C4'-P-C4' energy: -23.963
flat angles P-C4'-P energy: -12.299
tors. eta vs tors. theta energy: -6.519
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: 9, replica: 8
=====================================
Write number: 80
Temperature: 1.300000
Total energy: -170.584023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.584023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.437337 (E_RNA)
where:
Base-Base interactions energy: -84.636
where: short stacking energy: -47.205
Base-Backbone interact. energy: 0.271
local terms energy: -101.072250
where:
bonds (distance) C4'-P energy: -23.572
bonds (distance) P-C4' energy: -34.321
flat angles C4'-P-C4' energy: -27.681
flat angles P-C4'-P energy: -12.936
tors. eta vs tors. theta energy: -2.563
Dist. restrs. and SS energy: 14.853 (S_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: 80
Temperature: 1.350000
Total energy: -128.704826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.704826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.145856 (E_RNA)
where:
Base-Base interactions energy: -52.207
where: short stacking energy: -51.953
Base-Backbone interact. energy: -0.907
local terms energy: -89.302191
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -31.417
flat angles C4'-P-C4' energy: -25.583
flat angles P-C4'-P energy: -0.413
tors. eta vs tors. theta energy: -2.826
Dist. restrs. and SS energy: 13.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 81
Temperature: 0.900000
Total energy: -509.820369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.820369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.497102 (E_RNA)
where:
Base-Base interactions energy: -350.605
where: short stacking energy: -149.241
Base-Backbone interact. energy: 0.693
local terms energy: -171.585096
where:
bonds (distance) C4'-P energy: -35.235
bonds (distance) P-C4' energy: -27.361
flat angles C4'-P-C4' energy: -37.794
flat angles P-C4'-P energy: -25.579
tors. eta vs tors. theta energy: -45.616
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: 2, replica: 2
=====================================
Write number: 81
Temperature: 0.950000
Total energy: -494.042591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.042591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.303949 (E_RNA)
where:
Base-Base interactions energy: -333.184
where: short stacking energy: -140.329
Base-Backbone interact. energy: -0.772
local terms energy: -173.347836
where:
bonds (distance) C4'-P energy: -33.657
bonds (distance) P-C4' energy: -33.906
flat angles C4'-P-C4' energy: -37.561
flat angles P-C4'-P energy: -21.919
tors. eta vs tors. theta energy: -46.305
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: 3, replica: 1
=====================================
Write number: 81
Temperature: 1.000000
Total energy: -467.155156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.155156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.061409 (E_RNA)
where:
Base-Base interactions energy: -306.984
where: short stacking energy: -143.016
Base-Backbone interact. energy: 3.119
local terms energy: -174.195986
where:
bonds (distance) C4'-P energy: -37.931
bonds (distance) P-C4' energy: -32.540
flat angles C4'-P-C4' energy: -36.072
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -47.311
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: 10
=====================================
Write number: 81
Temperature: 1.050000
Total energy: -437.174254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.174254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.567236 (E_RNA)
where:
Base-Base interactions energy: -299.775
where: short stacking energy: -114.559
Base-Backbone interact. energy: 1.034
local terms energy: -152.826094
where:
bonds (distance) C4'-P energy: -35.258
bonds (distance) P-C4' energy: -32.832
flat angles C4'-P-C4' energy: -29.112
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -33.466
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: 5, replica: 5
=====================================
Write number: 81
Temperature: 1.100000
Total energy: -341.171040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.171040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.832907 (E_RNA)
where:
Base-Base interactions energy: -215.727
where: short stacking energy: -88.358
Base-Backbone interact. energy: -0.069
local terms energy: -137.036727
where:
bonds (distance) C4'-P energy: -27.188
bonds (distance) P-C4' energy: -30.771
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -23.988
tors. eta vs tors. theta energy: -25.520
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: 6, replica: 3
=====================================
Write number: 81
Temperature: 1.150000
Total energy: -336.836445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.836445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.746965 (E_RNA)
where:
Base-Base interactions energy: -231.349
where: short stacking energy: -101.935
Base-Backbone interact. energy: -0.503
local terms energy: -112.895100
where:
bonds (distance) C4'-P energy: -33.832
bonds (distance) P-C4' energy: -25.695
flat angles C4'-P-C4' energy: -24.953
flat angles P-C4'-P energy: -9.210
tors. eta vs tors. theta energy: -19.206
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: 7, replica: 4
=====================================
Write number: 81
Temperature: 1.200000
Total energy: -305.256082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.256082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.078823 (E_RNA)
where:
Base-Base interactions energy: -189.134
where: short stacking energy: -88.134
Base-Backbone interact. energy: 0.062
local terms energy: -130.007153
where:
bonds (distance) C4'-P energy: -34.755
bonds (distance) P-C4' energy: -25.236
flat angles C4'-P-C4' energy: -25.409
flat angles P-C4'-P energy: -25.237
tors. eta vs tors. theta energy: -19.371
Dist. restrs. and SS energy: 13.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 81
Temperature: 1.250000
Total energy: -186.566596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.566596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.772247 (E_RNA)
where:
Base-Base interactions energy: -93.498
where: short stacking energy: -49.482
Base-Backbone interact. energy: 0.165
local terms energy: -104.439726
where:
bonds (distance) C4'-P energy: -20.097
bonds (distance) P-C4' energy: -32.308
flat angles C4'-P-C4' energy: -35.965
flat angles P-C4'-P energy: -10.632
tors. eta vs tors. theta energy: -5.437
Dist. restrs. and SS energy: 11.206 (S_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: 81
Temperature: 1.300000
Total energy: -173.662195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.662195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.450625 (E_RNA)
where:
Base-Base interactions energy: -72.586
where: short stacking energy: -41.966
Base-Backbone interact. energy: -0.905
local terms energy: -113.959139
where:
bonds (distance) C4'-P energy: -32.888
bonds (distance) P-C4' energy: -30.916
flat angles C4'-P-C4' energy: -26.493
flat angles P-C4'-P energy: -20.286
tors. eta vs tors. theta energy: -3.376
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: 10, replica: 7
=====================================
Write number: 81
Temperature: 1.350000
Total energy: -131.362065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.362065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.562898 (E_RNA)
where:
Base-Base interactions energy: -66.289
where: short stacking energy: -29.755
Base-Backbone interact. energy: -1.336
local terms energy: -85.937758
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -28.523
flat angles C4'-P-C4' energy: -18.936
flat angles P-C4'-P energy: -13.181
tors. eta vs tors. theta energy: 1.702
Dist. restrs. and SS energy: 22.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 82
Temperature: 0.900000
Total energy: -499.712417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.712417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.200401 (E_RNA)
where:
Base-Base interactions energy: -347.645
where: short stacking energy: -147.620
Base-Backbone interact. energy: -0.487
local terms energy: -163.068436
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -36.410
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -25.750
tors. eta vs tors. theta energy: -44.057
Dist. restrs. and SS energy: 11.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 82
Temperature: 0.950000
Total energy: -489.363876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.363876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.862573 (E_RNA)
where:
Base-Base interactions energy: -329.550
where: short stacking energy: -145.215
Base-Backbone interact. energy: -1.209
local terms energy: -171.103584
where:
bonds (distance) C4'-P energy: -25.945
bonds (distance) P-C4' energy: -34.393
flat angles C4'-P-C4' energy: -37.949
flat angles P-C4'-P energy: -26.744
tors. eta vs tors. theta energy: -46.074
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: 3, replica: 1
=====================================
Write number: 82
Temperature: 1.000000
Total energy: -473.634752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.634752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.611920 (E_RNA)
where:
Base-Base interactions energy: -313.936
where: short stacking energy: -139.313
Base-Backbone interact. energy: 0.663
local terms energy: -169.339105
where:
bonds (distance) C4'-P energy: -30.152
bonds (distance) P-C4' energy: -31.464
flat angles C4'-P-C4' energy: -37.295
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -46.515
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: 4, replica: 10
=====================================
Write number: 82
Temperature: 1.050000
Total energy: -459.742665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.742665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.104436 (E_RNA)
where:
Base-Base interactions energy: -327.737
where: short stacking energy: -124.090
Base-Backbone interact. energy: -0.235
local terms energy: -149.132230
where:
bonds (distance) C4'-P energy: -33.511
bonds (distance) P-C4' energy: -28.826
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -15.934
tors. eta vs tors. theta energy: -36.449
Dist. restrs. and SS energy: 17.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 82
Temperature: 1.100000
Total energy: -353.574823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.574823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.513796 (E_RNA)
where:
Base-Base interactions energy: -237.991
where: short stacking energy: -96.996
Base-Backbone interact. energy: -0.311
local terms energy: -126.210945
where:
bonds (distance) C4'-P energy: -25.608
bonds (distance) P-C4' energy: -37.482
flat angles C4'-P-C4' energy: -25.244
flat angles P-C4'-P energy: -19.109
tors. eta vs tors. theta energy: -18.768
Dist. restrs. and SS energy: 10.939 (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: 82
Temperature: 1.150000
Total energy: -335.384558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.384558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.716317 (E_RNA)
where:
Base-Base interactions energy: -221.012
where: short stacking energy: -107.105
Base-Backbone interact. energy: 1.875
local terms energy: -127.579523
where:
bonds (distance) C4'-P energy: -24.937
bonds (distance) P-C4' energy: -34.778
flat angles C4'-P-C4' energy: -22.686
flat angles P-C4'-P energy: -15.629
tors. eta vs tors. theta energy: -29.550
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: 7, replica: 4
=====================================
Write number: 82
Temperature: 1.200000
Total energy: -284.960664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.960664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.170302 (E_RNA)
where:
Base-Base interactions energy: -163.870
where: short stacking energy: -94.572
Base-Backbone interact. energy: -0.322
local terms energy: -133.977818
where:
bonds (distance) C4'-P energy: -35.519
bonds (distance) P-C4' energy: -29.443
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -16.071
tors. eta vs tors. theta energy: -22.384
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: 8, replica: 8
=====================================
Write number: 82
Temperature: 1.250000
Total energy: -164.970209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.970209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.523444 (E_RNA)
where:
Base-Base interactions energy: -85.678
where: short stacking energy: -44.036
Base-Backbone interact. energy: 0.529
local terms energy: -99.374505
where:
bonds (distance) C4'-P energy: -22.747
bonds (distance) P-C4' energy: -34.788
flat angles C4'-P-C4' energy: -24.457
flat angles P-C4'-P energy: -11.360
tors. eta vs tors. theta energy: -6.022
Dist. restrs. and SS energy: 19.553 (S_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: 82
Temperature: 1.300000
Total energy: -174.149794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.149794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.831314 (E_RNA)
where:
Base-Base interactions energy: -75.637
where: short stacking energy: -42.263
Base-Backbone interact. energy: 1.877
local terms energy: -112.071664
where:
bonds (distance) C4'-P energy: -28.497
bonds (distance) P-C4' energy: -37.127
flat angles C4'-P-C4' energy: -24.753
flat angles P-C4'-P energy: -21.011
tors. eta vs tors. theta energy: -0.684
Dist. restrs. and SS energy: 11.682 (S_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: 82
Temperature: 1.350000
Total energy: -156.580961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.580961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.695752 (E_RNA)
where:
Base-Base interactions energy: -79.792
where: short stacking energy: -37.694
Base-Backbone interact. energy: -0.917
local terms energy: -87.986824
where:
bonds (distance) C4'-P energy: -20.610
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -23.468
flat angles P-C4'-P energy: -13.436
tors. eta vs tors. theta energy: -4.285
Dist. restrs. and SS energy: 12.115 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 83
Temperature: 0.900000
Total energy: -516.287559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.287559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.381926 (E_RNA)
where:
Base-Base interactions energy: -356.720
where: short stacking energy: -152.181
Base-Backbone interact. energy: -0.449
local terms energy: -170.213207
where:
bonds (distance) C4'-P energy: -32.588
bonds (distance) P-C4' energy: -29.292
flat angles C4'-P-C4' energy: -34.577
flat angles P-C4'-P energy: -26.495
tors. eta vs tors. theta energy: -47.262
Dist. restrs. and SS energy: 11.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 83
Temperature: 0.950000
Total energy: -495.490521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.490521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.786596 (E_RNA)
where:
Base-Base interactions energy: -340.206
where: short stacking energy: -147.688
Base-Backbone interact. energy: -0.805
local terms energy: -168.776220
where:
bonds (distance) C4'-P energy: -26.047
bonds (distance) P-C4' energy: -38.586
flat angles C4'-P-C4' energy: -37.215
flat angles P-C4'-P energy: -24.308
tors. eta vs tors. theta energy: -42.621
Dist. restrs. and SS energy: 14.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 83
Temperature: 1.000000
Total energy: -455.874057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.874057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.916612 (E_RNA)
where:
Base-Base interactions energy: -306.736
where: short stacking energy: -132.711
Base-Backbone interact. energy: -1.197
local terms energy: -157.983723
where:
bonds (distance) C4'-P energy: -27.812
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -40.937
flat angles P-C4'-P energy: -22.813
tors. eta vs tors. theta energy: -36.042
Dist. restrs. and SS energy: 10.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 83
Temperature: 1.050000
Total energy: -456.357091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.357091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.483434 (E_RNA)
where:
Base-Base interactions energy: -330.462
where: short stacking energy: -113.909
Base-Backbone interact. energy: -0.064
local terms energy: -143.958244
where:
bonds (distance) C4'-P energy: -30.048
bonds (distance) P-C4' energy: -27.840
flat angles C4'-P-C4' energy: -31.839
flat angles P-C4'-P energy: -21.635
tors. eta vs tors. theta energy: -32.596
Dist. restrs. and SS energy: 18.126 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 83
Temperature: 1.100000
Total energy: -384.922259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.922259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.898894 (E_RNA)
where:
Base-Base interactions energy: -255.329
where: short stacking energy: -120.945
Base-Backbone interact. energy: -0.781
local terms energy: -140.788106
where:
bonds (distance) C4'-P energy: -25.719
bonds (distance) P-C4' energy: -29.159
flat angles C4'-P-C4' energy: -32.677
flat angles P-C4'-P energy: -20.419
tors. eta vs tors. theta energy: -32.814
Dist. restrs. and SS energy: 11.977 (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: 5
=====================================
Write number: 83
Temperature: 1.150000
Total energy: -350.690447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.690447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.282963 (E_RNA)
where:
Base-Base interactions energy: -220.637
where: short stacking energy: -108.510
Base-Backbone interact. energy: -1.474
local terms energy: -143.171878
where:
bonds (distance) C4'-P energy: -36.587
bonds (distance) P-C4' energy: -28.586
flat angles C4'-P-C4' energy: -32.352
flat angles P-C4'-P energy: -11.986
tors. eta vs tors. theta energy: -33.660
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: 7, replica: 4
=====================================
Write number: 83
Temperature: 1.200000
Total energy: -319.552680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.552680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.071223 (E_RNA)
where:
Base-Base interactions energy: -206.102
where: short stacking energy: -97.252
Base-Backbone interact. energy: 0.539
local terms energy: -125.508809
where:
bonds (distance) C4'-P energy: -26.059
bonds (distance) P-C4' energy: -28.666
flat angles C4'-P-C4' energy: -23.480
flat angles P-C4'-P energy: -20.978
tors. eta vs tors. theta energy: -26.325
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: 8, replica: 7
=====================================
Write number: 83
Temperature: 1.250000
Total energy: -212.806107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.806107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.418175 (E_RNA)
where:
Base-Base interactions energy: -114.615
where: short stacking energy: -62.287
Base-Backbone interact. energy: -0.387
local terms energy: -109.415757
where:
bonds (distance) C4'-P energy: -27.739
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -27.907
flat angles P-C4'-P energy: -21.351
tors. eta vs tors. theta energy: -5.579
Dist. restrs. and SS energy: 11.612 (S_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: 83
Temperature: 1.300000
Total energy: -186.922809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.922809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.205599 (E_RNA)
where:
Base-Base interactions energy: -104.540
where: short stacking energy: -68.371
Base-Backbone interact. energy: 0.439
local terms energy: -100.857245
where:
bonds (distance) C4'-P energy: -27.402
bonds (distance) P-C4' energy: -30.441
flat angles C4'-P-C4' energy: -14.325
flat angles P-C4'-P energy: -20.340
tors. eta vs tors. theta energy: -8.350
Dist. restrs. and SS energy: 16.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.753 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 83
Temperature: 1.350000
Total energy: -150.964546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.964546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.824905 (E_RNA)
where:
Base-Base interactions energy: -76.181
where: short stacking energy: -47.927
Base-Backbone interact. energy: -1.444
local terms energy: -93.200485
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -27.882
flat angles C4'-P-C4' energy: -27.787
flat angles P-C4'-P energy: -10.787
tors. eta vs tors. theta energy: 1.930
Dist. restrs. and SS energy: 19.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 84
Temperature: 0.900000
Total energy: -507.497369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.497369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.375921 (E_RNA)
where:
Base-Base interactions energy: -356.575
where: short stacking energy: -163.897
Base-Backbone interact. energy: -1.609
local terms energy: -163.191816
where:
bonds (distance) C4'-P energy: -23.186
bonds (distance) P-C4' energy: -32.984
flat angles C4'-P-C4' energy: -38.479
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -46.627
Dist. restrs. and SS energy: 13.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 2
=====================================
Write number: 84
Temperature: 0.950000
Total energy: -473.450970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.450970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.989903 (E_RNA)
where:
Base-Base interactions energy: -326.338
where: short stacking energy: -139.843
Base-Backbone interact. energy: -1.442
local terms energy: -162.210033
where:
bonds (distance) C4'-P energy: -33.241
bonds (distance) P-C4' energy: -24.322
flat angles C4'-P-C4' energy: -38.142
flat angles P-C4'-P energy: -23.671
tors. eta vs tors. theta energy: -42.834
Dist. restrs. and SS energy: 16.539 (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: 1
=====================================
Write number: 84
Temperature: 1.000000
Total energy: -461.387525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.387525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.538628 (E_RNA)
where:
Base-Base interactions energy: -290.995
where: short stacking energy: -131.249
Base-Backbone interact. energy: -0.884
local terms energy: -177.660540
where:
bonds (distance) C4'-P energy: -39.724
bonds (distance) P-C4' energy: -36.124
flat angles C4'-P-C4' energy: -33.734
flat angles P-C4'-P energy: -22.648
tors. eta vs tors. theta energy: -45.431
Dist. restrs. and SS energy: 8.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 84
Temperature: 1.050000
Total energy: -465.691852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.691852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.382166 (E_RNA)
where:
Base-Base interactions energy: -329.238
where: short stacking energy: -135.826
Base-Backbone interact. energy: -0.434
local terms energy: -156.710167
where:
bonds (distance) C4'-P energy: -32.175
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -25.489
tors. eta vs tors. theta energy: -35.460
Dist. restrs. and SS energy: 20.690 (S_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: 84
Temperature: 1.100000
Total energy: -360.032924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.032924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.641628 (E_RNA)
where:
Base-Base interactions energy: -252.772
where: short stacking energy: -108.657
Base-Backbone interact. energy: 0.918
local terms energy: -125.787617
where:
bonds (distance) C4'-P energy: -20.722
bonds (distance) P-C4' energy: -19.695
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -25.963
tors. eta vs tors. theta energy: -29.608
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: 6, replica: 3
=====================================
Write number: 84
Temperature: 1.150000
Total energy: -351.269927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.269927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.052189 (E_RNA)
where:
Base-Base interactions energy: -234.139
where: short stacking energy: -85.981
Base-Backbone interact. energy: 1.652
local terms energy: -128.565120
where:
bonds (distance) C4'-P energy: -34.595
bonds (distance) P-C4' energy: -32.117
flat angles C4'-P-C4' energy: -28.184
flat angles P-C4'-P energy: -19.184
tors. eta vs tors. theta energy: -14.485
Dist. restrs. and SS energy: 9.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 84
Temperature: 1.200000
Total energy: -348.063599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.063599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.889793 (E_RNA)
where:
Base-Base interactions energy: -217.605
where: short stacking energy: -95.692
Base-Backbone interact. energy: -1.173
local terms energy: -135.111688
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -27.648
flat angles C4'-P-C4' energy: -29.375
flat angles P-C4'-P energy: -20.187
tors. eta vs tors. theta energy: -27.376
Dist. restrs. and SS energy: 5.826 (S_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: 84
Temperature: 1.250000
Total energy: -227.446045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.446045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.921888 (E_RNA)
where:
Base-Base interactions energy: -133.049
where: short stacking energy: -72.373
Base-Backbone interact. energy: 1.833
local terms energy: -107.706173
where:
bonds (distance) C4'-P energy: -22.310
bonds (distance) P-C4' energy: -35.014
flat angles C4'-P-C4' energy: -23.387
flat angles P-C4'-P energy: -18.890
tors. eta vs tors. theta energy: -8.106
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: 9, replica: 8
=====================================
Write number: 84
Temperature: 1.300000
Total energy: -208.456843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.456843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.275608 (E_RNA)
where:
Base-Base interactions energy: -109.731
where: short stacking energy: -61.274
Base-Backbone interact. energy: -0.655
local terms energy: -108.889518
where:
bonds (distance) C4'-P energy: -27.765
bonds (distance) P-C4' energy: -29.439
flat angles C4'-P-C4' energy: -29.736
flat angles P-C4'-P energy: -14.864
tors. eta vs tors. theta energy: -7.085
Dist. restrs. and SS energy: 10.819 (S_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: 84
Temperature: 1.350000
Total energy: -143.364046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.364046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.017405 (E_RNA)
where:
Base-Base interactions energy: -59.807
where: short stacking energy: -31.871
Base-Backbone interact. energy: -0.046
local terms energy: -100.164660
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -28.655
flat angles P-C4'-P energy: -14.471
tors. eta vs tors. theta energy: 1.997
Dist. restrs. and SS energy: 16.653 (S_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: 85
Temperature: 0.900000
Total energy: -515.238396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.238396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.272866 (E_RNA)
where:
Base-Base interactions energy: -364.693
where: short stacking energy: -158.446
Base-Backbone interact. energy: 3.742
local terms energy: -165.321654
where:
bonds (distance) C4'-P energy: -30.940
bonds (distance) P-C4' energy: -31.805
flat angles C4'-P-C4' energy: -38.067
flat angles P-C4'-P energy: -20.896
tors. eta vs tors. theta energy: -43.613
Dist. restrs. and SS energy: 11.034 (S_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: 85
Temperature: 0.950000
Total energy: -450.433862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.433862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.162989 (E_RNA)
where:
Base-Base interactions energy: -306.792
where: short stacking energy: -139.485
Base-Backbone interact. energy: 0.922
local terms energy: -154.293354
where:
bonds (distance) C4'-P energy: -27.615
bonds (distance) P-C4' energy: -30.982
flat angles C4'-P-C4' energy: -30.380
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: -44.344
Dist. restrs. and SS energy: 9.729 (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: 2
=====================================
Write number: 85
Temperature: 1.000000
Total energy: -476.172680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.172680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.356161 (E_RNA)
where:
Base-Base interactions energy: -333.833
where: short stacking energy: -146.851
Base-Backbone interact. energy: -0.395
local terms energy: -154.127991
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -30.053
flat angles C4'-P-C4' energy: -32.646
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -42.893
Dist. restrs. and SS energy: 12.183 (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: 5
=====================================
Write number: 85
Temperature: 1.050000
Total energy: -424.680349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.680349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.326354 (E_RNA)
where:
Base-Base interactions energy: -294.510
where: short stacking energy: -118.505
Base-Backbone interact. energy: -0.852
local terms energy: -144.707899
where:
bonds (distance) C4'-P energy: -26.411
bonds (distance) P-C4' energy: -29.433
flat angles C4'-P-C4' energy: -38.010
flat angles P-C4'-P energy: -16.664
tors. eta vs tors. theta energy: -34.190
Dist. restrs. and SS energy: 14.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 85
Temperature: 1.100000
Total energy: -436.111813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.111813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.304239 (E_RNA)
where:
Base-Base interactions energy: -300.153
where: short stacking energy: -119.835
Base-Backbone interact. energy: -0.461
local terms energy: -155.690585
where:
bonds (distance) C4'-P energy: -31.349
bonds (distance) P-C4' energy: -26.895
flat angles C4'-P-C4' energy: -36.181
flat angles P-C4'-P energy: -25.646
tors. eta vs tors. theta energy: -35.620
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: 6, replica: 3
=====================================
Write number: 85
Temperature: 1.150000
Total energy: -403.668529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.668529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.204532 (E_RNA)
where:
Base-Base interactions energy: -265.435
where: short stacking energy: -126.766
Base-Backbone interact. energy: -0.079
local terms energy: -146.689986
where:
bonds (distance) C4'-P energy: -29.435
bonds (distance) P-C4' energy: -24.557
flat angles C4'-P-C4' energy: -38.496
flat angles P-C4'-P energy: -23.323
tors. eta vs tors. theta energy: -30.879
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: 7, replica: 4
=====================================
Write number: 85
Temperature: 1.200000
Total energy: -342.898383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.898383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.476266 (E_RNA)
where:
Base-Base interactions energy: -236.027
where: short stacking energy: -93.199
Base-Backbone interact. energy: -0.773
local terms energy: -118.675965
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -24.245
flat angles C4'-P-C4' energy: -30.184
flat angles P-C4'-P energy: -18.261
tors. eta vs tors. theta energy: -28.589
Dist. restrs. and SS energy: 12.578 (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: 7
=====================================
Write number: 85
Temperature: 1.250000
Total energy: -195.123655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.123655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.140076 (E_RNA)
where:
Base-Base interactions energy: -106.404
where: short stacking energy: -49.651
Base-Backbone interact. energy: -0.836
local terms energy: -105.900167
where:
bonds (distance) C4'-P energy: -25.614
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -21.364
flat angles P-C4'-P energy: -29.890
tors. eta vs tors. theta energy: 2.248
Dist. restrs. and SS energy: 18.016 (S_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: 85
Temperature: 1.300000
Total energy: -161.472454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.472454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.093201 (E_RNA)
where:
Base-Base interactions energy: -74.867
where: short stacking energy: -46.033
Base-Backbone interact. energy: 0.739
local terms energy: -103.965192
where:
bonds (distance) C4'-P energy: -32.052
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -21.659
flat angles P-C4'-P energy: -15.470
tors. eta vs tors. theta energy: -1.961
Dist. restrs. and SS energy: 16.621 (S_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: 85
Temperature: 1.350000
Total energy: -155.153993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.153993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.253288 (E_RNA)
where:
Base-Base interactions energy: -80.057
where: short stacking energy: -46.758
Base-Backbone interact. energy: -0.253
local terms energy: -92.942696
where:
bonds (distance) C4'-P energy: -23.815
bonds (distance) P-C4' energy: -30.786
flat angles C4'-P-C4' energy: -22.637
flat angles P-C4'-P energy: -9.843
tors. eta vs tors. theta energy: -5.861
Dist. restrs. and SS energy: 18.099 (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: 1
=====================================
Write number: 86
Temperature: 0.900000
Total energy: -453.213599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.213599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.856486 (E_RNA)
where:
Base-Base interactions energy: -291.268
where: short stacking energy: -129.195
Base-Backbone interact. energy: 0.340
local terms energy: -170.928485
where:
bonds (distance) C4'-P energy: -33.480
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -34.026
flat angles P-C4'-P energy: -27.737
tors. eta vs tors. theta energy: -43.421
Dist. restrs. and SS energy: 8.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 86
Temperature: 0.950000
Total energy: -493.157776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.157776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.816763 (E_RNA)
where:
Base-Base interactions energy: -349.860
where: short stacking energy: -140.380
Base-Backbone interact. energy: -1.611
local terms energy: -152.345858
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -36.855
flat angles P-C4'-P energy: -13.277
tors. eta vs tors. theta energy: -41.792
Dist. restrs. and SS energy: 10.659 (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: 5
=====================================
Write number: 86
Temperature: 1.000000
Total energy: -422.124051 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.124051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.817977 (E_RNA)
where:
Base-Base interactions energy: -289.593
where: short stacking energy: -114.412
Base-Backbone interact. energy: -2.067
local terms energy: -141.638366
where:
bonds (distance) C4'-P energy: -24.683
bonds (distance) P-C4' energy: -32.417
flat angles C4'-P-C4' energy: -31.579
flat angles P-C4'-P energy: -20.514
tors. eta vs tors. theta energy: -32.446
Dist. restrs. and SS energy: 10.694 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.480 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 86
Temperature: 1.050000
Total energy: -471.679031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.679031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.705323 (E_RNA)
where:
Base-Base interactions energy: -319.605
where: short stacking energy: -140.423
Base-Backbone interact. energy: -0.272
local terms energy: -163.828711
where:
bonds (distance) C4'-P energy: -33.750
bonds (distance) P-C4' energy: -27.166
flat angles C4'-P-C4' energy: -37.777
flat angles P-C4'-P energy: -17.788
tors. eta vs tors. theta energy: -47.346
Dist. restrs. and SS energy: 12.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 86
Temperature: 1.100000
Total energy: -416.625742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.625742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.811944 (E_RNA)
where:
Base-Base interactions energy: -284.388
where: short stacking energy: -112.369
Base-Backbone interact. energy: 0.414
local terms energy: -139.838034
where:
bonds (distance) C4'-P energy: -28.600
bonds (distance) P-C4' energy: -31.045
flat angles C4'-P-C4' energy: -33.152
flat angles P-C4'-P energy: -13.734
tors. eta vs tors. theta energy: -33.307
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: 6, replica: 10
=====================================
Write number: 86
Temperature: 1.150000
Total energy: -419.235440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.235440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.693023 (E_RNA)
where:
Base-Base interactions energy: -303.453
where: short stacking energy: -121.405
Base-Backbone interact. energy: 3.007
local terms energy: -133.247295
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -28.939
flat angles P-C4'-P energy: -17.765
tors. eta vs tors. theta energy: -27.072
Dist. restrs. and SS energy: 14.458 (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: 4
=====================================
Write number: 86
Temperature: 1.200000
Total energy: -343.360303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.360303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.301527 (E_RNA)
where:
Base-Base interactions energy: -213.359
where: short stacking energy: -96.948
Base-Backbone interact. energy: -0.426
local terms energy: -141.516134
where:
bonds (distance) C4'-P energy: -35.071
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -27.713
flat angles P-C4'-P energy: -16.786
tors. eta vs tors. theta energy: -32.987
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: 8, replica: 7
=====================================
Write number: 86
Temperature: 1.250000
Total energy: -192.255251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.255251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.908006 (E_RNA)
where:
Base-Base interactions energy: -115.750
where: short stacking energy: -46.507
Base-Backbone interact. energy: -2.115
local terms energy: -89.042581
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -27.611
flat angles C4'-P-C4' energy: -27.938
flat angles P-C4'-P energy: -21.205
tors. eta vs tors. theta energy: 9.479
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: 9, replica: 8
=====================================
Write number: 86
Temperature: 1.300000
Total energy: -161.305677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.305677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.396842 (E_RNA)
where:
Base-Base interactions energy: -80.867
where: short stacking energy: -43.899
Base-Backbone interact. energy: 1.208
local terms energy: -103.737822
where:
bonds (distance) C4'-P energy: -32.913
bonds (distance) P-C4' energy: -31.456
flat angles C4'-P-C4' energy: -19.450
flat angles P-C4'-P energy: -15.823
tors. eta vs tors. theta energy: -4.096
Dist. restrs. and SS energy: 22.091 (S_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: 86
Temperature: 1.350000
Total energy: -152.121865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.121865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.787223 (E_RNA)
where:
Base-Base interactions energy: -78.215
where: short stacking energy: -32.348
Base-Backbone interact. energy: -0.168
local terms energy: -82.404261
where:
bonds (distance) C4'-P energy: -20.041
bonds (distance) P-C4' energy: -27.354
flat angles C4'-P-C4' energy: -25.898
flat angles P-C4'-P energy: -18.474
tors. eta vs tors. theta energy: 9.362
Dist. restrs. and SS energy: 8.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 87
Temperature: 0.900000
Total energy: -488.141994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.141994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.618728 (E_RNA)
where:
Base-Base interactions energy: -322.427
where: short stacking energy: -155.498
Base-Backbone interact. energy: -2.909
local terms energy: -170.283000
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -32.801
flat angles C4'-P-C4' energy: -38.610
flat angles P-C4'-P energy: -23.557
tors. eta vs tors. theta energy: -50.159
Dist. restrs. and SS energy: 7.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 87
Temperature: 0.950000
Total energy: -430.488162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.488162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.675856 (E_RNA)
where:
Base-Base interactions energy: -286.235
where: short stacking energy: -118.752
Base-Backbone interact. energy: -0.731
local terms energy: -152.710370
where:
bonds (distance) C4'-P energy: -27.187
bonds (distance) P-C4' energy: -33.999
flat angles C4'-P-C4' energy: -37.023
flat angles P-C4'-P energy: -19.371
tors. eta vs tors. theta energy: -35.130
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: 3, replica: 9
=====================================
Write number: 87
Temperature: 1.000000
Total energy: -492.615225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.615225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.831589 (E_RNA)
where:
Base-Base interactions energy: -339.318
where: short stacking energy: -142.212
Base-Backbone interact. energy: 0.398
local terms energy: -168.912101
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -37.402
flat angles C4'-P-C4' energy: -35.904
flat angles P-C4'-P energy: -23.283
tors. eta vs tors. theta energy: -42.100
Dist. restrs. and SS energy: 15.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 87
Temperature: 1.050000
Total energy: -440.495671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.495671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.711436 (E_RNA)
where:
Base-Base interactions energy: -290.083
where: short stacking energy: -127.674
Base-Backbone interact. energy: 1.340
local terms energy: -158.968226
where:
bonds (distance) C4'-P energy: -34.992
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -26.462
flat angles P-C4'-P energy: -30.176
tors. eta vs tors. theta energy: -35.451
Dist. restrs. and SS energy: 7.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 87
Temperature: 1.100000
Total energy: -430.596244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.596244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.873419 (E_RNA)
where:
Base-Base interactions energy: -296.524
where: short stacking energy: -116.531
Base-Backbone interact. energy: -0.673
local terms energy: -147.676541
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -32.663
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -37.690
Dist. restrs. and SS energy: 14.277 (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: 10
=====================================
Write number: 87
Temperature: 1.150000
Total energy: -421.113551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.113551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.400782 (E_RNA)
where:
Base-Base interactions energy: -322.149
where: short stacking energy: -124.509
Base-Backbone interact. energy: -0.873
local terms energy: -122.378198
where:
bonds (distance) C4'-P energy: -25.111
bonds (distance) P-C4' energy: -19.432
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -28.004
Dist. restrs. and SS energy: 24.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 87
Temperature: 1.200000
Total energy: -301.628067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.628067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.616698 (E_RNA)
where:
Base-Base interactions energy: -195.009
where: short stacking energy: -94.127
Base-Backbone interact. energy: -3.094
local terms energy: -120.513029
where:
bonds (distance) C4'-P energy: -29.906
bonds (distance) P-C4' energy: -33.342
flat angles C4'-P-C4' energy: -20.914
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -19.072
Dist. restrs. and SS energy: 16.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 87
Temperature: 1.250000
Total energy: -200.670279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.670279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.582588 (E_RNA)
where:
Base-Base interactions energy: -89.486
where: short stacking energy: -65.026
Base-Backbone interact. energy: -0.400
local terms energy: -125.696325
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -36.570
flat angles C4'-P-C4' energy: -29.138
flat angles P-C4'-P energy: -24.896
tors. eta vs tors. theta energy: -9.737
Dist. restrs. and SS energy: 14.912 (S_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: 87
Temperature: 1.300000
Total energy: -161.513616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.513616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.872532 (E_RNA)
where:
Base-Base interactions energy: -73.855
where: short stacking energy: -46.601
Base-Backbone interact. energy: 3.490
local terms energy: -105.507144
where:
bonds (distance) C4'-P energy: -27.960
bonds (distance) P-C4' energy: -34.552
flat angles C4'-P-C4' energy: -22.577
flat angles P-C4'-P energy: -23.004
tors. eta vs tors. theta energy: 2.586
Dist. restrs. and SS energy: 14.359 (S_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: 87
Temperature: 1.350000
Total energy: -173.125487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.125487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.949041 (E_RNA)
where:
Base-Base interactions energy: -90.479
where: short stacking energy: -45.640
Base-Backbone interact. energy: 0.079
local terms energy: -93.549033
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -30.828
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -12.496
tors. eta vs tors. theta energy: 3.480
Dist. restrs. and SS energy: 10.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 88
Temperature: 0.900000
Total energy: -471.115296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.098159 (E_RNA)
where:
Base-Base interactions energy: -321.113
where: short stacking energy: -139.384
Base-Backbone interact. energy: -0.958
local terms energy: -164.027620
where:
bonds (distance) C4'-P energy: -35.949
bonds (distance) P-C4' energy: -31.591
flat angles C4'-P-C4' energy: -32.451
flat angles P-C4'-P energy: -18.723
tors. eta vs tors. theta energy: -45.314
Dist. restrs. and SS energy: 14.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 88
Temperature: 0.950000
Total energy: -480.461461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.461461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.003386 (E_RNA)
where:
Base-Base interactions energy: -315.760
where: short stacking energy: -151.154
Base-Backbone interact. energy: -0.846
local terms energy: -172.397763
where:
bonds (distance) C4'-P energy: -31.919
bonds (distance) P-C4' energy: -27.015
flat angles C4'-P-C4' energy: -37.150
flat angles P-C4'-P energy: -25.341
tors. eta vs tors. theta energy: -50.973
Dist. restrs. and SS energy: 8.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 88
Temperature: 1.000000
Total energy: -488.026125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.026125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.746646 (E_RNA)
where:
Base-Base interactions energy: -322.570
where: short stacking energy: -151.012
Base-Backbone interact. energy: -0.593
local terms energy: -173.583674
where:
bonds (distance) C4'-P energy: -32.376
bonds (distance) P-C4' energy: -37.097
flat angles C4'-P-C4' energy: -36.319
flat angles P-C4'-P energy: -24.277
tors. eta vs tors. theta energy: -43.513
Dist. restrs. and SS energy: 8.721 (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: 3
=====================================
Write number: 88
Temperature: 1.050000
Total energy: -410.279076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.279076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.790274 (E_RNA)
where:
Base-Base interactions energy: -262.475
where: short stacking energy: -110.457
Base-Backbone interact. energy: -1.948
local terms energy: -154.367375
where:
bonds (distance) C4'-P energy: -27.024
bonds (distance) P-C4' energy: -34.558
flat angles C4'-P-C4' energy: -37.020
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -34.587
Dist. restrs. and SS energy: 8.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 88
Temperature: 1.100000
Total energy: -397.671578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.671578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.500960 (E_RNA)
where:
Base-Base interactions energy: -270.991
where: short stacking energy: -99.417
Base-Backbone interact. energy: -1.123
local terms energy: -141.387312
where:
bonds (distance) C4'-P energy: -25.700
bonds (distance) P-C4' energy: -37.454
flat angles C4'-P-C4' energy: -31.434
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -25.212
Dist. restrs. and SS energy: 15.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 88
Temperature: 1.150000
Total energy: -438.539564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.539564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.962615 (E_RNA)
where:
Base-Base interactions energy: -304.125
where: short stacking energy: -129.978
Base-Backbone interact. energy: -0.267
local terms energy: -150.570847
where:
bonds (distance) C4'-P energy: -32.231
bonds (distance) P-C4' energy: -35.568
flat angles C4'-P-C4' energy: -31.502
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -35.759
Dist. restrs. and SS energy: 16.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 88
Temperature: 1.200000
Total energy: -288.011720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.011720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.719438 (E_RNA)
where:
Base-Base interactions energy: -175.912
where: short stacking energy: -88.678
Base-Backbone interact. energy: -1.083
local terms energy: -123.250060
where:
bonds (distance) C4'-P energy: -29.646
bonds (distance) P-C4' energy: -25.329
flat angles C4'-P-C4' energy: -30.718
flat angles P-C4'-P energy: -14.461
tors. eta vs tors. theta energy: -23.096
Dist. restrs. and SS energy: 11.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.525 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 88
Temperature: 1.250000
Total energy: -178.529475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.529475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.893198 (E_RNA)
where:
Base-Base interactions energy: -90.796
where: short stacking energy: -42.412
Base-Backbone interact. energy: -2.057
local terms energy: -103.039913
where:
bonds (distance) C4'-P energy: -28.946
bonds (distance) P-C4' energy: -35.842
flat angles C4'-P-C4' energy: -20.347
flat angles P-C4'-P energy: -9.972
tors. eta vs tors. theta energy: -7.934
Dist. restrs. and SS energy: 17.364 (S_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: 88
Temperature: 1.300000
Total energy: -147.906061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.906061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.491839 (E_RNA)
where:
Base-Base interactions energy: -78.251
where: short stacking energy: -34.204
Base-Backbone interact. energy: -2.580
local terms energy: -85.660865
where:
bonds (distance) C4'-P energy: -28.699
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -23.755
flat angles P-C4'-P energy: -9.378
tors. eta vs tors. theta energy: 7.632
Dist. restrs. and SS energy: 18.586 (S_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: 88
Temperature: 1.350000
Total energy: -135.057559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.057559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.580223 (E_RNA)
where:
Base-Base interactions energy: -48.536
where: short stacking energy: -25.542
Base-Backbone interact. energy: -0.726
local terms energy: -98.318321
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -37.783
flat angles C4'-P-C4' energy: -22.353
flat angles P-C4'-P energy: -16.885
tors. eta vs tors. theta energy: 1.479
Dist. restrs. and SS energy: 12.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 5
=====================================
Write number: 89
Temperature: 0.900000
Total energy: -484.456136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.456136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.394097 (E_RNA)
where:
Base-Base interactions energy: -329.425
where: short stacking energy: -150.336
Base-Backbone interact. energy: -0.570
local terms energy: -168.399053
where:
bonds (distance) C4'-P energy: -37.493
bonds (distance) P-C4' energy: -33.715
flat angles C4'-P-C4' energy: -37.318
flat angles P-C4'-P energy: -18.129
tors. eta vs tors. theta energy: -41.745
Dist. restrs. and SS energy: 13.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 89
Temperature: 0.950000
Total energy: -487.713033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.713033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.466181 (E_RNA)
where:
Base-Base interactions energy: -324.841
where: short stacking energy: -150.999
Base-Backbone interact. energy: 0.273
local terms energy: -171.898529
where:
bonds (distance) C4'-P energy: -29.562
bonds (distance) P-C4' energy: -33.419
flat angles C4'-P-C4' energy: -35.989
flat angles P-C4'-P energy: -23.528
tors. eta vs tors. theta energy: -49.400
Dist. restrs. and SS energy: 8.753 (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: 9
=====================================
Write number: 89
Temperature: 1.000000
Total energy: -455.832085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.832085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.120573 (E_RNA)
where:
Base-Base interactions energy: -318.802
where: short stacking energy: -141.628
Base-Backbone interact. energy: 2.057
local terms energy: -147.375400
where:
bonds (distance) C4'-P energy: -27.253
bonds (distance) P-C4' energy: -33.858
flat angles C4'-P-C4' energy: -27.715
flat angles P-C4'-P energy: -25.495
tors. eta vs tors. theta energy: -33.054
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: 4, replica: 10
=====================================
Write number: 89
Temperature: 1.050000
Total energy: -420.832739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.832739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.176410 (E_RNA)
where:
Base-Base interactions energy: -309.991
where: short stacking energy: -120.421
Base-Backbone interact. energy: 0.524
local terms energy: -129.709367
where:
bonds (distance) C4'-P energy: -31.552
bonds (distance) P-C4' energy: -35.900
flat angles C4'-P-C4' energy: -24.469
flat angles P-C4'-P energy: -12.181
tors. eta vs tors. theta energy: -25.607
Dist. restrs. and SS energy: 18.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 89
Temperature: 1.100000
Total energy: -393.614390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.614390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.989460 (E_RNA)
where:
Base-Base interactions energy: -235.418
where: short stacking energy: -105.175
Base-Backbone interact. energy: -0.562
local terms energy: -163.008881
where:
bonds (distance) C4'-P energy: -32.845
bonds (distance) P-C4' energy: -36.811
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -23.977
tors. eta vs tors. theta energy: -34.934
Dist. restrs. and SS energy: 5.375 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 89
Temperature: 1.150000
Total energy: -312.862761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.862761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.955270 (E_RNA)
where:
Base-Base interactions energy: -206.953
where: short stacking energy: -91.393
Base-Backbone interact. energy: -0.220
local terms energy: -118.782151
where:
bonds (distance) C4'-P energy: -32.572
bonds (distance) P-C4' energy: -23.448
flat angles C4'-P-C4' energy: -28.817
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -19.923
Dist. restrs. and SS energy: 13.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 89
Temperature: 1.200000
Total energy: -397.509317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.509317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.182553 (E_RNA)
where:
Base-Base interactions energy: -275.907
where: short stacking energy: -124.495
Base-Backbone interact. energy: -0.233
local terms energy: -133.042406
where:
bonds (distance) C4'-P energy: -31.311
bonds (distance) P-C4' energy: -28.662
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -7.745
tors. eta vs tors. theta energy: -34.736
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: 8, replica: 6
=====================================
Write number: 89
Temperature: 1.250000
Total energy: -191.924936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.924936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.561601 (E_RNA)
where:
Base-Base interactions energy: -96.899
where: short stacking energy: -56.464
Base-Backbone interact. energy: 0.267
local terms energy: -107.929810
where:
bonds (distance) C4'-P energy: -31.516
bonds (distance) P-C4' energy: -25.567
flat angles C4'-P-C4' energy: -21.604
flat angles P-C4'-P energy: -19.061
tors. eta vs tors. theta energy: -10.182
Dist. restrs. and SS energy: 12.637 (S_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: 89
Temperature: 1.300000
Total energy: -152.695075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.695075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.687174 (E_RNA)
where:
Base-Base interactions energy: -63.605
where: short stacking energy: -36.375
Base-Backbone interact. energy: -0.813
local terms energy: -96.268889
where:
bonds (distance) C4'-P energy: -31.432
bonds (distance) P-C4' energy: -23.400
flat angles C4'-P-C4' energy: -18.730
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -4.012
Dist. restrs. and SS energy: 7.992 (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: 8
=====================================
Write number: 89
Temperature: 1.350000
Total energy: -125.648442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.648442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.206505 (E_RNA)
where:
Base-Base interactions energy: -53.855
where: short stacking energy: -30.037
Base-Backbone interact. energy: 3.782
local terms energy: -91.133159
where:
bonds (distance) C4'-P energy: -32.608
bonds (distance) P-C4' energy: -32.888
flat angles C4'-P-C4' energy: -14.298
flat angles P-C4'-P energy: -21.752
tors. eta vs tors. theta energy: 10.413
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: 1, replica: 1
=====================================
Write number: 90
Temperature: 0.900000
Total energy: -502.067320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.067320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.896019 (E_RNA)
where:
Base-Base interactions energy: -330.609
where: short stacking energy: -151.237
Base-Backbone interact. energy: -1.038
local terms energy: -178.249085
where:
bonds (distance) C4'-P energy: -33.339
bonds (distance) P-C4' energy: -33.283
flat angles C4'-P-C4' energy: -34.912
flat angles P-C4'-P energy: -30.345
tors. eta vs tors. theta energy: -46.370
Dist. restrs. and SS energy: 7.829 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 5
=====================================
Write number: 90
Temperature: 0.950000
Total energy: -457.405272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.405272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.621928 (E_RNA)
where:
Base-Base interactions energy: -320.433
where: short stacking energy: -141.119
Base-Backbone interact. energy: -0.732
local terms energy: -151.457262
where:
bonds (distance) C4'-P energy: -31.606
bonds (distance) P-C4' energy: -25.795
flat angles C4'-P-C4' energy: -35.285
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -40.310
Dist. restrs. and SS energy: 15.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 90
Temperature: 1.000000
Total energy: -479.389836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.389836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.541025 (E_RNA)
where:
Base-Base interactions energy: -325.108
where: short stacking energy: -138.915
Base-Backbone interact. energy: -2.896
local terms energy: -160.536459
where:
bonds (distance) C4'-P energy: -33.707
bonds (distance) P-C4' energy: -32.656
flat angles C4'-P-C4' energy: -29.195
flat angles P-C4'-P energy: -23.590
tors. eta vs tors. theta energy: -41.389
Dist. restrs. and SS energy: 9.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 90
Temperature: 1.050000
Total energy: -438.906222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.906222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.774088 (E_RNA)
where:
Base-Base interactions energy: -307.352
where: short stacking energy: -125.080
Base-Backbone interact. energy: 4.371
local terms energy: -153.792784
where:
bonds (distance) C4'-P energy: -27.330
bonds (distance) P-C4' energy: -30.885
flat angles C4'-P-C4' energy: -33.941
flat angles P-C4'-P energy: -25.726
tors. eta vs tors. theta energy: -35.910
Dist. restrs. and SS energy: 17.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 90
Temperature: 1.100000
Total energy: -368.938504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.938504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.849734 (E_RNA)
where:
Base-Base interactions energy: -245.785
where: short stacking energy: -105.986
Base-Backbone interact. energy: -2.020
local terms energy: -135.376739
where:
bonds (distance) C4'-P energy: -26.961
bonds (distance) P-C4' energy: -34.294
flat angles C4'-P-C4' energy: -25.192
flat angles P-C4'-P energy: -17.937
tors. eta vs tors. theta energy: -30.994
Dist. restrs. and SS energy: 13.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.331 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 90
Temperature: 1.150000
Total energy: -340.701499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.701499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.672998 (E_RNA)
where:
Base-Base interactions energy: -228.774
where: short stacking energy: -108.232
Base-Backbone interact. energy: -0.303
local terms energy: -120.781306
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -18.632
flat angles P-C4'-P energy: -16.533
tors. eta vs tors. theta energy: -28.589
Dist. restrs. and SS energy: 8.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 90
Temperature: 1.200000
Total energy: -313.648526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.648526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.584814 (E_RNA)
where:
Base-Base interactions energy: -199.041
where: short stacking energy: -97.474
Base-Backbone interact. energy: -0.630
local terms energy: -126.914757
where:
bonds (distance) C4'-P energy: -27.749
bonds (distance) P-C4' energy: -29.841
flat angles C4'-P-C4' energy: -30.578
flat angles P-C4'-P energy: -15.693
tors. eta vs tors. theta energy: -23.054
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: 8, replica: 6
=====================================
Write number: 90
Temperature: 1.250000
Total energy: -219.931669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.931669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.230753 (E_RNA)
where:
Base-Base interactions energy: -125.799
where: short stacking energy: -76.448
Base-Backbone interact. energy: -0.432
local terms energy: -108.000243
where:
bonds (distance) C4'-P energy: -27.280
bonds (distance) P-C4' energy: -18.184
flat angles C4'-P-C4' energy: -29.052
flat angles P-C4'-P energy: -13.700
tors. eta vs tors. theta energy: -19.784
Dist. restrs. and SS energy: 14.299 (S_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: 90
Temperature: 1.300000
Total energy: -166.064391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.064391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.499451 (E_RNA)
where:
Base-Base interactions energy: -75.844
where: short stacking energy: -38.110
Base-Backbone interact. energy: -1.284
local terms energy: -97.675962
where:
bonds (distance) C4'-P energy: -34.213
bonds (distance) P-C4' energy: -30.303
flat angles C4'-P-C4' energy: -23.144
flat angles P-C4'-P energy: -15.361
tors. eta vs tors. theta energy: 5.344
Dist. restrs. and SS energy: 8.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 90
Temperature: 1.350000
Total energy: -125.975181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.975181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.520800 (E_RNA)
where:
Base-Base interactions energy: -52.381
where: short stacking energy: -32.013
Base-Backbone interact. energy: 0.361
local terms energy: -92.500764
where:
bonds (distance) C4'-P energy: -24.593
bonds (distance) P-C4' energy: -23.109
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -18.847
tors. eta vs tors. theta energy: 2.033
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: 1, replica: 1
=====================================
Write number: 91
Temperature: 0.900000
Total energy: -497.943557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.943557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.208770 (E_RNA)
where:
Base-Base interactions energy: -335.923
where: short stacking energy: -143.705
Base-Backbone interact. energy: -0.525
local terms energy: -168.760495
where:
bonds (distance) C4'-P energy: -28.117
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -39.819
flat angles P-C4'-P energy: -23.171
tors. eta vs tors. theta energy: -44.325
Dist. restrs. and SS energy: 7.265 (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: 9
=====================================
Write number: 91
Temperature: 0.950000
Total energy: -483.882235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.882235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.831650 (E_RNA)
where:
Base-Base interactions energy: -344.690
where: short stacking energy: -149.705
Base-Backbone interact. energy: -0.632
local terms energy: -151.509483
where:
bonds (distance) C4'-P energy: -22.386
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -29.405
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -44.847
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: 3, replica: 5
=====================================
Write number: 91
Temperature: 1.000000
Total energy: -448.885680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.885680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.055734 (E_RNA)
where:
Base-Base interactions energy: -294.833
where: short stacking energy: -144.011
Base-Backbone interact. energy: -1.187
local terms energy: -169.035455
where:
bonds (distance) C4'-P energy: -35.304
bonds (distance) P-C4' energy: -37.685
flat angles C4'-P-C4' energy: -32.471
flat angles P-C4'-P energy: -24.237
tors. eta vs tors. theta energy: -39.339
Dist. restrs. and SS energy: 16.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 91
Temperature: 1.050000
Total energy: -434.233854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.233854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.449682 (E_RNA)
where:
Base-Base interactions energy: -300.901
where: short stacking energy: -110.108
Base-Backbone interact. energy: 1.582
local terms energy: -151.130036
where:
bonds (distance) C4'-P energy: -30.248
bonds (distance) P-C4' energy: -34.671
flat angles C4'-P-C4' energy: -31.643
flat angles P-C4'-P energy: -20.678
tors. eta vs tors. theta energy: -33.890
Dist. restrs. and SS energy: 16.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 91
Temperature: 1.100000
Total energy: -369.488103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.488103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.207419 (E_RNA)
where:
Base-Base interactions energy: -247.565
where: short stacking energy: -114.807
Base-Backbone interact. energy: 0.268
local terms energy: -134.910685
where:
bonds (distance) C4'-P energy: -18.571
bonds (distance) P-C4' energy: -33.724
flat angles C4'-P-C4' energy: -26.346
flat angles P-C4'-P energy: -21.747
tors. eta vs tors. theta energy: -34.523
Dist. restrs. and SS energy: 12.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 91
Temperature: 1.150000
Total energy: -312.696361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.696361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.736350 (E_RNA)
where:
Base-Base interactions energy: -202.150
where: short stacking energy: -110.981
Base-Backbone interact. energy: -1.808
local terms energy: -121.778807
where:
bonds (distance) C4'-P energy: -25.366
bonds (distance) P-C4' energy: -22.129
flat angles C4'-P-C4' energy: -29.232
flat angles P-C4'-P energy: -20.616
tors. eta vs tors. theta energy: -24.436
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: 7, replica: 2
=====================================
Write number: 91
Temperature: 1.200000
Total energy: -311.169916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.169916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.248843 (E_RNA)
where:
Base-Base interactions energy: -188.902
where: short stacking energy: -89.910
Base-Backbone interact. energy: -0.390
local terms energy: -131.957347
where:
bonds (distance) C4'-P energy: -34.397
bonds (distance) P-C4' energy: -29.148
flat angles C4'-P-C4' energy: -28.278
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -22.989
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: 8, replica: 6
=====================================
Write number: 91
Temperature: 1.250000
Total energy: -219.661830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.661830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.265297 (E_RNA)
where:
Base-Base interactions energy: -120.249
where: short stacking energy: -77.607
Base-Backbone interact. energy: -0.778
local terms energy: -108.238840
where:
bonds (distance) C4'-P energy: -25.397
bonds (distance) P-C4' energy: -34.543
flat angles C4'-P-C4' energy: -24.888
flat angles P-C4'-P energy: -6.106
tors. eta vs tors. theta energy: -17.304
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: 9, replica: 7
=====================================
Write number: 91
Temperature: 1.300000
Total energy: -150.308123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.308123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.234047 (E_RNA)
where:
Base-Base interactions energy: -60.078
where: short stacking energy: -39.414
Base-Backbone interact. energy: -0.841
local terms energy: -102.315601
where:
bonds (distance) C4'-P energy: -21.419
bonds (distance) P-C4' energy: -24.768
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -6.987
Dist. restrs. and SS energy: 12.926 (S_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: 91
Temperature: 1.350000
Total energy: -134.889415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.889415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.216640 (E_RNA)
where:
Base-Base interactions energy: -60.114
where: short stacking energy: -47.081
Base-Backbone interact. energy: -1.351
local terms energy: -88.751650
where:
bonds (distance) C4'-P energy: -28.896
bonds (distance) P-C4' energy: -25.687
flat angles C4'-P-C4' energy: -18.744
flat angles P-C4'-P energy: -15.481
tors. eta vs tors. theta energy: 0.056
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: 1, replica: 1
=====================================
Write number: 92
Temperature: 0.900000
Total energy: -500.423611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.423611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.229714 (E_RNA)
where:
Base-Base interactions energy: -324.898
where: short stacking energy: -143.257
Base-Backbone interact. energy: -1.368
local terms energy: -182.963950
where:
bonds (distance) C4'-P energy: -36.894
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -36.782
flat angles P-C4'-P energy: -24.408
tors. eta vs tors. theta energy: -47.566
Dist. restrs. and SS energy: 8.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 92
Temperature: 0.950000
Total energy: -506.380472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.380472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.715940 (E_RNA)
where:
Base-Base interactions energy: -352.795
where: short stacking energy: -142.749
Base-Backbone interact. energy: 1.430
local terms energy: -164.350813
where:
bonds (distance) C4'-P energy: -33.693
bonds (distance) P-C4' energy: -36.024
flat angles C4'-P-C4' energy: -32.295
flat angles P-C4'-P energy: -18.763
tors. eta vs tors. theta energy: -43.575
Dist. restrs. and SS energy: 9.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 5
=====================================
Write number: 92
Temperature: 1.000000
Total energy: -438.595255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.595255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.627831 (E_RNA)
where:
Base-Base interactions energy: -289.391
where: short stacking energy: -121.633
Base-Backbone interact. energy: 2.532
local terms energy: -163.769147
where:
bonds (distance) C4'-P energy: -31.946
bonds (distance) P-C4' energy: -37.118
flat angles C4'-P-C4' energy: -36.373
flat angles P-C4'-P energy: -21.328
tors. eta vs tors. theta energy: -37.005
Dist. restrs. and SS energy: 12.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 92
Temperature: 1.050000
Total energy: -431.815744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.815744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.474886 (E_RNA)
where:
Base-Base interactions energy: -294.451
where: short stacking energy: -118.053
Base-Backbone interact. energy: -1.151
local terms energy: -149.873538
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -37.313
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -22.423
Dist. restrs. and SS energy: 13.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 92
Temperature: 1.100000
Total energy: -372.551404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.551404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.641163 (E_RNA)
where:
Base-Base interactions energy: -248.446
where: short stacking energy: -97.982
Base-Backbone interact. energy: -0.288
local terms energy: -133.907833
where:
bonds (distance) C4'-P energy: -30.095
bonds (distance) P-C4' energy: -30.945
flat angles C4'-P-C4' energy: -32.446
flat angles P-C4'-P energy: -14.285
tors. eta vs tors. theta energy: -26.136
Dist. restrs. and SS energy: 10.090 (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: 4
=====================================
Write number: 92
Temperature: 1.150000
Total energy: -293.525201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.525201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.050099 (E_RNA)
where:
Base-Base interactions energy: -173.333
where: short stacking energy: -98.200
Base-Backbone interact. energy: 1.150
local terms energy: -133.866529
where:
bonds (distance) C4'-P energy: -24.974
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -30.190
flat angles P-C4'-P energy: -22.199
tors. eta vs tors. theta energy: -26.579
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: 7, replica: 2
=====================================
Write number: 92
Temperature: 1.200000
Total energy: -329.516716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.516716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.166318 (E_RNA)
where:
Base-Base interactions energy: -229.370
where: short stacking energy: -101.245
Base-Backbone interact. energy: -0.344
local terms energy: -120.451630
where:
bonds (distance) C4'-P energy: -24.289
bonds (distance) P-C4' energy: -28.745
flat angles C4'-P-C4' energy: -26.936
flat angles P-C4'-P energy: -21.739
tors. eta vs tors. theta energy: -18.743
Dist. restrs. and SS energy: 20.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 92
Temperature: 1.250000
Total energy: -175.014571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.014571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.853922 (E_RNA)
where:
Base-Base interactions energy: -93.013
where: short stacking energy: -61.721
Base-Backbone interact. energy: -1.220
local terms energy: -92.620297
where:
bonds (distance) C4'-P energy: -18.763
bonds (distance) P-C4' energy: -30.803
flat angles C4'-P-C4' energy: -21.457
flat angles P-C4'-P energy: -19.458
tors. eta vs tors. theta energy: -2.139
Dist. restrs. and SS energy: 11.839 (S_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: 92
Temperature: 1.300000
Total energy: -149.801319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.801319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.718664 (E_RNA)
where:
Base-Base interactions energy: -62.395
where: short stacking energy: -48.469
Base-Backbone interact. energy: -0.606
local terms energy: -105.717499
where:
bonds (distance) C4'-P energy: -27.662
bonds (distance) P-C4' energy: -25.657
flat angles C4'-P-C4' energy: -23.354
flat angles P-C4'-P energy: -19.990
tors. eta vs tors. theta energy: -9.054
Dist. restrs. and SS energy: 18.917 (S_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: 92
Temperature: 1.350000
Total energy: -136.792396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.792396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.151928 (E_RNA)
where:
Base-Base interactions energy: -63.500
where: short stacking energy: -34.158
Base-Backbone interact. energy: 1.636
local terms energy: -87.288065
where:
bonds (distance) C4'-P energy: -25.796
bonds (distance) P-C4' energy: -22.474
flat angles C4'-P-C4' energy: -25.031
flat angles P-C4'-P energy: -15.189
tors. eta vs tors. theta energy: 1.202
Dist. restrs. and SS energy: 12.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 93
Temperature: 0.900000
Total energy: -492.989909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.989909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.626512 (E_RNA)
where:
Base-Base interactions energy: -332.742
where: short stacking energy: -149.077
Base-Backbone interact. energy: -0.386
local terms energy: -169.498500
where:
bonds (distance) C4'-P energy: -33.949
bonds (distance) P-C4' energy: -34.964
flat angles C4'-P-C4' energy: -29.962
flat angles P-C4'-P energy: -20.753
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 9.637 (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: 9
=====================================
Write number: 93
Temperature: 0.950000
Total energy: -513.759283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.759283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.325006 (E_RNA)
where:
Base-Base interactions energy: -353.580
where: short stacking energy: -157.571
Base-Backbone interact. energy: -0.362
local terms energy: -169.382757
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -29.729
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -32.007
tors. eta vs tors. theta energy: -47.911
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: 3, replica: 5
=====================================
Write number: 93
Temperature: 1.000000
Total energy: -428.732573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.732573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.542526 (E_RNA)
where:
Base-Base interactions energy: -284.327
where: short stacking energy: -134.240
Base-Backbone interact. energy: -0.751
local terms energy: -161.812770
where:
bonds (distance) C4'-P energy: -34.004
bonds (distance) P-C4' energy: -32.890
flat angles C4'-P-C4' energy: -32.447
flat angles P-C4'-P energy: -25.344
tors. eta vs tors. theta energy: -37.129
Dist. restrs. and SS energy: 16.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.348 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 93
Temperature: 1.050000
Total energy: -447.478853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.478853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.468458 (E_RNA)
where:
Base-Base interactions energy: -311.945
where: short stacking energy: -108.440
Base-Backbone interact. energy: 1.298
local terms energy: -151.821553
where:
bonds (distance) C4'-P energy: -32.774
bonds (distance) P-C4' energy: -33.404
flat angles C4'-P-C4' energy: -31.816
flat angles P-C4'-P energy: -20.699
tors. eta vs tors. theta energy: -33.128
Dist. restrs. and SS energy: 14.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 93
Temperature: 1.100000
Total energy: -367.162635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.162635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.147158 (E_RNA)
where:
Base-Base interactions energy: -258.843
where: short stacking energy: -97.170
Base-Backbone interact. energy: 0.830
local terms energy: -117.133682
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -25.481
flat angles C4'-P-C4' energy: -24.252
flat angles P-C4'-P energy: -12.509
tors. eta vs tors. theta energy: -28.708
Dist. restrs. and SS energy: 7.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 93
Temperature: 1.150000
Total energy: -310.004231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.004231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.271949 (E_RNA)
where:
Base-Base interactions energy: -208.021
where: short stacking energy: -95.111
Base-Backbone interact. energy: -0.439
local terms energy: -120.811844
where:
bonds (distance) C4'-P energy: -28.422
bonds (distance) P-C4' energy: -32.219
flat angles C4'-P-C4' energy: -30.479
flat angles P-C4'-P energy: -15.915
tors. eta vs tors. theta energy: -13.777
Dist. restrs. and SS energy: 19.268 (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: 4
=====================================
Write number: 93
Temperature: 1.200000
Total energy: -282.741742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.741742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.535654 (E_RNA)
where:
Base-Base interactions energy: -178.966
where: short stacking energy: -92.387
Base-Backbone interact. energy: -0.391
local terms energy: -114.532600
where:
bonds (distance) C4'-P energy: -31.108
bonds (distance) P-C4' energy: -31.887
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -8.618
tors. eta vs tors. theta energy: -16.079
Dist. restrs. and SS energy: 10.794 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 93
Temperature: 1.250000
Total energy: -146.697339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.697339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.079404 (E_RNA)
where:
Base-Base interactions energy: -77.285
where: short stacking energy: -57.271
Base-Backbone interact. energy: -1.695
local terms energy: -86.100046
where:
bonds (distance) C4'-P energy: -15.308
bonds (distance) P-C4' energy: -25.327
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -11.116
tors. eta vs tors. theta energy: -5.308
Dist. restrs. and SS energy: 18.382 (S_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: 93
Temperature: 1.300000
Total energy: -146.689899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.689899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.158050 (E_RNA)
where:
Base-Base interactions energy: -70.568
where: short stacking energy: -36.332
Base-Backbone interact. energy: 4.183
local terms energy: -91.772932
where:
bonds (distance) C4'-P energy: -23.903
bonds (distance) P-C4' energy: -30.210
flat angles C4'-P-C4' energy: -23.367
flat angles P-C4'-P energy: -17.443
tors. eta vs tors. theta energy: 3.150
Dist. restrs. and SS energy: 11.468 (S_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: 93
Temperature: 1.350000
Total energy: -142.513962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.513962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.093341 (E_RNA)
where:
Base-Base interactions energy: -68.411
where: short stacking energy: -33.154
Base-Backbone interact. energy: -0.291
local terms energy: -89.391392
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -22.765
flat angles P-C4'-P energy: -13.969
tors. eta vs tors. theta energy: 0.748
Dist. restrs. and SS energy: 15.579 (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: 9
=====================================
Write number: 94
Temperature: 0.900000
Total energy: -503.999835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.447628 (E_RNA)
where:
Base-Base interactions energy: -348.666
where: short stacking energy: -152.157
Base-Backbone interact. energy: -0.590
local terms energy: -167.322667
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -25.964
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -29.812
tors. eta vs tors. theta energy: -47.250
Dist. restrs. and SS energy: 12.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 94
Temperature: 0.950000
Total energy: -492.299323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.299323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.356695 (E_RNA)
where:
Base-Base interactions energy: -341.426
where: short stacking energy: -149.068
Base-Backbone interact. energy: 0.543
local terms energy: -162.474500
where:
bonds (distance) C4'-P energy: -26.902
bonds (distance) P-C4' energy: -30.358
flat angles C4'-P-C4' energy: -35.520
flat angles P-C4'-P energy: -22.935
tors. eta vs tors. theta energy: -46.760
Dist. restrs. and SS energy: 11.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 94
Temperature: 1.000000
Total energy: -467.738082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.738082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.915764 (E_RNA)
where:
Base-Base interactions energy: -335.354
where: short stacking energy: -132.682
Base-Backbone interact. energy: 0.202
local terms energy: -149.763811
where:
bonds (distance) C4'-P energy: -26.468
bonds (distance) P-C4' energy: -33.722
flat angles C4'-P-C4' energy: -29.685
flat angles P-C4'-P energy: -24.239
tors. eta vs tors. theta energy: -35.650
Dist. restrs. and SS energy: 17.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 94
Temperature: 1.050000
Total energy: -399.282594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.282594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.982928 (E_RNA)
where:
Base-Base interactions energy: -273.831
where: short stacking energy: -122.403
Base-Backbone interact. energy: 0.733
local terms energy: -139.965490
where:
bonds (distance) C4'-P energy: -28.164
bonds (distance) P-C4' energy: -30.391
flat angles C4'-P-C4' energy: -28.290
flat angles P-C4'-P energy: -20.548
tors. eta vs tors. theta energy: -32.572
Dist. restrs. and SS energy: 13.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 94
Temperature: 1.100000
Total energy: -392.356295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.356295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.450958 (E_RNA)
where:
Base-Base interactions energy: -262.242
where: short stacking energy: -124.178
Base-Backbone interact. energy: -0.633
local terms energy: -140.575877
where:
bonds (distance) C4'-P energy: -26.310
bonds (distance) P-C4' energy: -32.679
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -14.165
tors. eta vs tors. theta energy: -36.155
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: 6, replica: 2
=====================================
Write number: 94
Temperature: 1.150000
Total energy: -263.520306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.520306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.492969 (E_RNA)
where:
Base-Base interactions energy: -137.158
where: short stacking energy: -64.657
Base-Backbone interact. energy: -0.429
local terms energy: -134.905520
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -38.056
flat angles C4'-P-C4' energy: -31.463
flat angles P-C4'-P energy: -18.680
tors. eta vs tors. theta energy: -17.247
Dist. restrs. and SS energy: 8.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 4
=====================================
Write number: 94
Temperature: 1.200000
Total energy: -281.604818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.604818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.410023 (E_RNA)
where:
Base-Base interactions energy: -172.126
where: short stacking energy: -82.479
Base-Backbone interact. energy: -0.519
local terms energy: -122.764893
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -31.244
flat angles C4'-P-C4' energy: -20.838
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -18.738
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: 8, replica: 8
=====================================
Write number: 94
Temperature: 1.250000
Total energy: -149.519037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.519037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.312390 (E_RNA)
where:
Base-Base interactions energy: -67.007
where: short stacking energy: -41.801
Base-Backbone interact. energy: -1.940
local terms energy: -102.365811
where:
bonds (distance) C4'-P energy: -23.422
bonds (distance) P-C4' energy: -33.142
flat angles C4'-P-C4' energy: -25.786
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: 0.253
Dist. restrs. and SS energy: 21.793 (S_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: 94
Temperature: 1.300000
Total energy: -149.619224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.619224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.245571 (E_RNA)
where:
Base-Base interactions energy: -84.649
where: short stacking energy: -44.575
Base-Backbone interact. energy: -0.236
local terms energy: -79.360231
where:
bonds (distance) C4'-P energy: -16.951
bonds (distance) P-C4' energy: -25.898
flat angles C4'-P-C4' energy: -25.246
flat angles P-C4'-P energy: -16.840
tors. eta vs tors. theta energy: 5.575
Dist. restrs. and SS energy: 14.626 (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: 7
=====================================
Write number: 94
Temperature: 1.350000
Total energy: -135.131877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.420185 (E_RNA)
where:
Base-Base interactions energy: -65.356
where: short stacking energy: -30.923
Base-Backbone interact. energy: 0.145
local terms energy: -83.267483
where:
bonds (distance) C4'-P energy: -19.626
bonds (distance) P-C4' energy: -27.630
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -10.833
tors. eta vs tors. theta energy: 1.576
Dist. restrs. and SS energy: 13.288 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 95
Temperature: 0.900000
Total energy: -502.635704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.635704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.086389 (E_RNA)
where:
Base-Base interactions energy: -346.191
where: short stacking energy: -123.025
Base-Backbone interact. energy: -0.849
local terms energy: -165.046200
where:
bonds (distance) C4'-P energy: -28.791
bonds (distance) P-C4' energy: -36.820
flat angles C4'-P-C4' energy: -39.589
flat angles P-C4'-P energy: -20.578
tors. eta vs tors. theta energy: -39.268
Dist. restrs. and SS energy: 9.451 (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: 10
=====================================
Write number: 95
Temperature: 0.950000
Total energy: -475.968628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.968628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.827655 (E_RNA)
where:
Base-Base interactions energy: -334.218
where: short stacking energy: -122.812
Base-Backbone interact. energy: -1.906
local terms energy: -157.703254
where:
bonds (distance) C4'-P energy: -37.009
bonds (distance) P-C4' energy: -30.636
flat angles C4'-P-C4' energy: -36.412
flat angles P-C4'-P energy: -25.606
tors. eta vs tors. theta energy: -28.041
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: 3, replica: 1
=====================================
Write number: 95
Temperature: 1.000000
Total energy: -468.065786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.065786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.098893 (E_RNA)
where:
Base-Base interactions energy: -313.207
where: short stacking energy: -152.315
Base-Backbone interact. energy: -0.760
local terms energy: -162.132111
where:
bonds (distance) C4'-P energy: -31.032
bonds (distance) P-C4' energy: -38.453
flat angles C4'-P-C4' energy: -26.794
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -42.782
Dist. restrs. and SS energy: 8.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 95
Temperature: 1.050000
Total energy: -428.016777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.016777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.928318 (E_RNA)
where:
Base-Base interactions energy: -286.008
where: short stacking energy: -127.525
Base-Backbone interact. energy: -0.239
local terms energy: -153.680700
where:
bonds (distance) C4'-P energy: -28.882
bonds (distance) P-C4' energy: -39.860
flat angles C4'-P-C4' energy: -29.141
flat angles P-C4'-P energy: -20.158
tors. eta vs tors. theta energy: -35.640
Dist. restrs. and SS energy: 11.912 (S_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: 95
Temperature: 1.100000
Total energy: -407.545560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.545560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.247732 (E_RNA)
where:
Base-Base interactions energy: -267.232
where: short stacking energy: -127.503
Base-Backbone interact. energy: -0.638
local terms energy: -147.378487
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -31.794
flat angles C4'-P-C4' energy: -31.406
flat angles P-C4'-P energy: -24.278
tors. eta vs tors. theta energy: -35.234
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: 6, replica: 4
=====================================
Write number: 95
Temperature: 1.150000
Total energy: -311.342854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.342854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.884935 (E_RNA)
where:
Base-Base interactions energy: -185.676
where: short stacking energy: -105.078
Base-Backbone interact. energy: -1.233
local terms energy: -134.976124
where:
bonds (distance) C4'-P energy: -30.289
bonds (distance) P-C4' energy: -24.378
flat angles C4'-P-C4' energy: -37.467
flat angles P-C4'-P energy: -18.161
tors. eta vs tors. theta energy: -24.681
Dist. restrs. and SS energy: 10.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 95
Temperature: 1.200000
Total energy: -246.722119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.722119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.359590 (E_RNA)
where:
Base-Base interactions energy: -130.995
where: short stacking energy: -78.812
Base-Backbone interact. energy: -0.714
local terms energy: -123.650331
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -31.888
flat angles C4'-P-C4' energy: -29.079
flat angles P-C4'-P energy: -9.031
tors. eta vs tors. theta energy: -24.721
Dist. restrs. and SS energy: 8.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 95
Temperature: 1.250000
Total energy: -178.134902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.134902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.130197 (E_RNA)
where:
Base-Base interactions energy: -86.183
where: short stacking energy: -67.609
Base-Backbone interact. energy: 2.979
local terms energy: -108.925815
where:
bonds (distance) C4'-P energy: -23.759
bonds (distance) P-C4' energy: -40.648
flat angles C4'-P-C4' energy: -27.762
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -1.925
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: 9, replica: 6
=====================================
Write number: 95
Temperature: 1.300000
Total energy: -157.193107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.193107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.310833 (E_RNA)
where:
Base-Base interactions energy: -78.334
where: short stacking energy: -43.518
Base-Backbone interact. energy: -0.705
local terms energy: -93.272416
where:
bonds (distance) C4'-P energy: -18.969
bonds (distance) P-C4' energy: -29.981
flat angles C4'-P-C4' energy: -25.650
flat angles P-C4'-P energy: -15.227
tors. eta vs tors. theta energy: -3.445
Dist. restrs. and SS energy: 15.118 (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: 7
=====================================
Write number: 95
Temperature: 1.350000
Total energy: -118.483221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.483221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -133.148905 (E_RNA)
where:
Base-Base interactions energy: -48.349
where: short stacking energy: -29.158
Base-Backbone interact. energy: 0.096
local terms energy: -84.895774
where:
bonds (distance) C4'-P energy: -31.973
bonds (distance) P-C4' energy: -30.700
flat angles C4'-P-C4' energy: -20.305
flat angles P-C4'-P energy: -2.426
tors. eta vs tors. theta energy: 0.509
Dist. restrs. and SS energy: 14.666 (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: 9
=====================================
Write number: 96
Temperature: 0.900000
Total energy: -503.053194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.053194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.021058 (E_RNA)
where:
Base-Base interactions energy: -348.583
where: short stacking energy: -147.915
Base-Backbone interact. energy: 0.100
local terms energy: -167.538070
where:
bonds (distance) C4'-P energy: -30.025
bonds (distance) P-C4' energy: -38.973
flat angles C4'-P-C4' energy: -32.748
flat angles P-C4'-P energy: -24.529
tors. eta vs tors. theta energy: -41.263
Dist. restrs. and SS energy: 12.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 96
Temperature: 0.950000
Total energy: -469.577615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.577615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.294552 (E_RNA)
where:
Base-Base interactions energy: -346.149
where: short stacking energy: -127.817
Base-Backbone interact. energy: -1.114
local terms energy: -142.031610
where:
bonds (distance) C4'-P energy: -29.419
bonds (distance) P-C4' energy: -29.351
flat angles C4'-P-C4' energy: -33.060
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -30.928
Dist. restrs. and SS energy: 19.717 (S_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: -453.395908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.395908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.463232 (E_RNA)
where:
Base-Base interactions energy: -293.253
where: short stacking energy: -133.714
Base-Backbone interact. energy: -0.533
local terms energy: -168.677600
where:
bonds (distance) C4'-P energy: -31.352
bonds (distance) P-C4' energy: -32.692
flat angles C4'-P-C4' energy: -33.150
flat angles P-C4'-P energy: -26.786
tors. eta vs tors. theta energy: -44.697
Dist. restrs. and SS energy: 9.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 96
Temperature: 1.050000
Total energy: -423.080488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.080488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.156449 (E_RNA)
where:
Base-Base interactions energy: -291.039
where: short stacking energy: -126.099
Base-Backbone interact. energy: -1.305
local terms energy: -143.519244
where:
bonds (distance) C4'-P energy: -31.470
bonds (distance) P-C4' energy: -28.796
flat angles C4'-P-C4' energy: -29.149
flat angles P-C4'-P energy: -21.297
tors. eta vs tors. theta energy: -32.806
Dist. restrs. and SS energy: 11.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.707 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 96
Temperature: 1.100000
Total energy: -380.555537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.555537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.922233 (E_RNA)
where:
Base-Base interactions energy: -244.400
where: short stacking energy: -106.900
Base-Backbone interact. energy: -0.403
local terms energy: -147.119495
where:
bonds (distance) C4'-P energy: -27.905
bonds (distance) P-C4' energy: -29.343
flat angles C4'-P-C4' energy: -34.150
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -34.137
Dist. restrs. and SS energy: 11.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 96
Temperature: 1.150000
Total energy: -326.554097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.554097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.464286 (E_RNA)
where:
Base-Base interactions energy: -214.229
where: short stacking energy: -107.203
Base-Backbone interact. energy: -1.262
local terms energy: -118.973233
where:
bonds (distance) C4'-P energy: -30.373
bonds (distance) P-C4' energy: -22.395
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -16.862
tors. eta vs tors. theta energy: -22.986
Dist. restrs. and SS energy: 7.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 96
Temperature: 1.200000
Total energy: -238.954689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.954689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.656637 (E_RNA)
where:
Base-Base interactions energy: -122.159
where: short stacking energy: -58.561
Base-Backbone interact. energy: -1.087
local terms energy: -124.409992
where:
bonds (distance) C4'-P energy: -33.533
bonds (distance) P-C4' energy: -30.432
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -19.345
tors. eta vs tors. theta energy: -12.694
Dist. restrs. and SS energy: 8.702 (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: 8
=====================================
Write number: 96
Temperature: 1.250000
Total energy: -196.283212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.283212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.079678 (E_RNA)
where:
Base-Base interactions energy: -108.567
where: short stacking energy: -60.279
Base-Backbone interact. energy: 1.043
local terms energy: -99.555487
where:
bonds (distance) C4'-P energy: -27.266
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -23.253
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: -0.202
Dist. restrs. and SS energy: 10.796 (S_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: 96
Temperature: 1.300000
Total energy: -182.620817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.620817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.075267 (E_RNA)
where:
Base-Base interactions energy: -84.367
where: short stacking energy: -55.453
Base-Backbone interact. energy: 0.273
local terms energy: -108.981784
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -35.369
flat angles C4'-P-C4' energy: -19.338
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -8.678
Dist. restrs. and SS energy: 10.454 (S_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: 96
Temperature: 1.350000
Total energy: -150.027579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.027579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.978399 (E_RNA)
where:
Base-Base interactions energy: -61.375
where: short stacking energy: -40.747
Base-Backbone interact. energy: -0.148
local terms energy: -100.454700
where:
bonds (distance) C4'-P energy: -33.376
bonds (distance) P-C4' energy: -27.146
flat angles C4'-P-C4' energy: -25.683
flat angles P-C4'-P energy: -15.376
tors. eta vs tors. theta energy: 1.127
Dist. restrs. and SS energy: 11.951 (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: 9
=====================================
Write number: 97
Temperature: 0.900000
Total energy: -497.486521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.486521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.042971 (E_RNA)
where:
Base-Base interactions energy: -351.962
where: short stacking energy: -132.497
Base-Backbone interact. energy: -1.973
local terms energy: -156.108485
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -32.806
flat angles C4'-P-C4' energy: -34.873
flat angles P-C4'-P energy: -23.142
tors. eta vs tors. theta energy: -35.128
Dist. restrs. and SS energy: 12.556 (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: 1
=====================================
Write number: 97
Temperature: 0.950000
Total energy: -466.175602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.175602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.972018 (E_RNA)
where:
Base-Base interactions energy: -307.692
where: short stacking energy: -144.718
Base-Backbone interact. energy: -0.541
local terms energy: -166.738739
where:
bonds (distance) C4'-P energy: -34.728
bonds (distance) P-C4' energy: -28.030
flat angles C4'-P-C4' energy: -35.929
flat angles P-C4'-P energy: -24.131
tors. eta vs tors. theta energy: -43.920
Dist. restrs. and SS energy: 8.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 97
Temperature: 1.000000
Total energy: -453.722949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.722949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.167229 (E_RNA)
where:
Base-Base interactions energy: -322.664
where: short stacking energy: -121.647
Base-Backbone interact. energy: -0.803
local terms energy: -147.700404
where:
bonds (distance) C4'-P energy: -26.062
bonds (distance) P-C4' energy: -26.735
flat angles C4'-P-C4' energy: -36.386
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -34.921
Dist. restrs. and SS energy: 17.444 (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: 5
=====================================
Write number: 97
Temperature: 1.050000
Total energy: -384.469150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.469150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.652550 (E_RNA)
where:
Base-Base interactions energy: -257.260
where: short stacking energy: -106.707
Base-Backbone interact. energy: -0.700
local terms energy: -140.323635
where:
bonds (distance) C4'-P energy: -21.908
bonds (distance) P-C4' energy: -35.290
flat angles C4'-P-C4' energy: -27.376
flat angles P-C4'-P energy: -22.425
tors. eta vs tors. theta energy: -33.324
Dist. restrs. and SS energy: 13.183 (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: 3
=====================================
Write number: 97
Temperature: 1.100000
Total energy: -365.532724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.532724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.954922 (E_RNA)
where:
Base-Base interactions energy: -246.864
where: short stacking energy: -110.720
Base-Backbone interact. energy: 0.458
local terms energy: -127.549502
where:
bonds (distance) C4'-P energy: -28.565
bonds (distance) P-C4' energy: -24.610
flat angles C4'-P-C4' energy: -30.431
flat angles P-C4'-P energy: -20.246
tors. eta vs tors. theta energy: -23.698
Dist. restrs. and SS energy: 8.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 4
=====================================
Write number: 97
Temperature: 1.150000
Total energy: -332.551350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.551350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.672513 (E_RNA)
where:
Base-Base interactions energy: -195.472
where: short stacking energy: -92.325
Base-Backbone interact. energy: -0.714
local terms energy: -144.486484
where:
bonds (distance) C4'-P energy: -36.399
bonds (distance) P-C4' energy: -25.512
flat angles C4'-P-C4' energy: -35.671
flat angles P-C4'-P energy: -21.511
tors. eta vs tors. theta energy: -25.393
Dist. restrs. and SS energy: 8.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 97
Temperature: 1.200000
Total energy: -182.792401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.792401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.378799 (E_RNA)
where:
Base-Base interactions energy: -80.952
where: short stacking energy: -49.321
Base-Backbone interact. energy: -0.428
local terms energy: -108.998901
where:
bonds (distance) C4'-P energy: -31.317
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -33.874
flat angles P-C4'-P energy: -11.307
tors. eta vs tors. theta energy: -1.214
Dist. restrs. and SS energy: 7.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 97
Temperature: 1.250000
Total energy: -167.161876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.161876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.411429 (E_RNA)
where:
Base-Base interactions energy: -78.095
where: short stacking energy: -39.356
Base-Backbone interact. energy: -1.308
local terms energy: -104.008612
where:
bonds (distance) C4'-P energy: -36.140
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -26.637
flat angles P-C4'-P energy: -18.556
tors. eta vs tors. theta energy: 3.448
Dist. restrs. and SS energy: 16.250 (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: 8
=====================================
Write number: 97
Temperature: 1.300000
Total energy: -146.581509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.581509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.119350 (E_RNA)
where:
Base-Base interactions energy: -73.433
where: short stacking energy: -40.947
Base-Backbone interact. energy: -1.571
local terms energy: -87.115009
where:
bonds (distance) C4'-P energy: -24.267
bonds (distance) P-C4' energy: -20.782
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -3.440
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: 10, replica: 7
=====================================
Write number: 97
Temperature: 1.350000
Total energy: -132.890667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.890667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.096223 (E_RNA)
where:
Base-Base interactions energy: -55.641
where: short stacking energy: -38.755
Base-Backbone interact. energy: -0.550
local terms energy: -97.905524
where:
bonds (distance) C4'-P energy: -24.032
bonds (distance) P-C4' energy: -39.764
flat angles C4'-P-C4' energy: -21.825
flat angles P-C4'-P energy: -17.408
tors. eta vs tors. theta energy: 5.123
Dist. restrs. and SS energy: 21.206 (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: 9
=====================================
Write number: 98
Temperature: 0.900000
Total energy: -506.532006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.532006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.140652 (E_RNA)
where:
Base-Base interactions energy: -354.135
where: short stacking energy: -130.949
Base-Backbone interact. energy: -1.302
local terms energy: -163.704265
where:
bonds (distance) C4'-P energy: -30.808
bonds (distance) P-C4' energy: -32.309
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -25.804
tors. eta vs tors. theta energy: -44.134
Dist. restrs. and SS energy: 12.609 (S_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: 98
Temperature: 0.950000
Total energy: -479.225013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.225013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.125508 (E_RNA)
where:
Base-Base interactions energy: -329.468
where: short stacking energy: -142.725
Base-Backbone interact. energy: -1.812
local terms energy: -158.845959
where:
bonds (distance) C4'-P energy: -25.642
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -38.872
flat angles P-C4'-P energy: -18.318
tors. eta vs tors. theta energy: -46.403
Dist. restrs. and SS energy: 10.900 (S_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: 98
Temperature: 1.000000
Total energy: -457.691820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.691820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.201677 (E_RNA)
where:
Base-Base interactions energy: -326.795
where: short stacking energy: -121.955
Base-Backbone interact. energy: 2.720
local terms energy: -158.126714
where:
bonds (distance) C4'-P energy: -26.753
bonds (distance) P-C4' energy: -37.212
flat angles C4'-P-C4' energy: -33.339
flat angles P-C4'-P energy: -30.101
tors. eta vs tors. theta energy: -30.722
Dist. restrs. and SS energy: 24.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 98
Temperature: 1.050000
Total energy: -373.635433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.635433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.361977 (E_RNA)
where:
Base-Base interactions energy: -249.084
where: short stacking energy: -103.177
Base-Backbone interact. energy: -0.819
local terms energy: -133.459316
where:
bonds (distance) C4'-P energy: -28.692
bonds (distance) P-C4' energy: -35.434
flat angles C4'-P-C4' energy: -27.892
flat angles P-C4'-P energy: -15.268
tors. eta vs tors. theta energy: -26.174
Dist. restrs. and SS energy: 9.727 (S_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: 98
Temperature: 1.100000
Total energy: -383.544303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.544303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.829123 (E_RNA)
where:
Base-Base interactions energy: -245.898
where: short stacking energy: -107.868
Base-Backbone interact. energy: -3.592
local terms energy: -143.338578
where:
bonds (distance) C4'-P energy: -21.415
bonds (distance) P-C4' energy: -37.569
flat angles C4'-P-C4' energy: -34.321
flat angles P-C4'-P energy: -21.823
tors. eta vs tors. theta energy: -28.211
Dist. restrs. and SS energy: 9.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 98
Temperature: 1.150000
Total energy: -381.358787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.358787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.054893 (E_RNA)
where:
Base-Base interactions energy: -256.776
where: short stacking energy: -116.196
Base-Backbone interact. energy: -1.378
local terms energy: -136.901293
where:
bonds (distance) C4'-P energy: -21.195
bonds (distance) P-C4' energy: -25.728
flat angles C4'-P-C4' energy: -37.928
flat angles P-C4'-P energy: -12.193
tors. eta vs tors. theta energy: -39.858
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: 7, replica: 6
=====================================
Write number: 98
Temperature: 1.200000
Total energy: -215.186939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.186939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.959538 (E_RNA)
where:
Base-Base interactions energy: -123.357
where: short stacking energy: -61.588
Base-Backbone interact. energy: -0.146
local terms energy: -106.456709
where:
bonds (distance) C4'-P energy: -31.248
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -20.659
flat angles P-C4'-P energy: -20.811
tors. eta vs tors. theta energy: -2.422
Dist. restrs. and SS energy: 14.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 98
Temperature: 1.250000
Total energy: -150.434210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.434210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.130114 (E_RNA)
where:
Base-Base interactions energy: -84.803
where: short stacking energy: -47.526
Base-Backbone interact. energy: 2.198
local terms energy: -90.524821
where:
bonds (distance) C4'-P energy: -24.507
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -22.352
flat angles P-C4'-P energy: -16.775
tors. eta vs tors. theta energy: 2.135
Dist. restrs. and SS energy: 22.696 (S_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: 98
Temperature: 1.300000
Total energy: -164.902399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.902399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.439157 (E_RNA)
where:
Base-Base interactions energy: -80.599
where: short stacking energy: -51.642
Base-Backbone interact. energy: -0.236
local terms energy: -98.731808
where:
bonds (distance) C4'-P energy: -30.942
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -15.649
tors. eta vs tors. theta energy: 5.841
Dist. restrs. and SS energy: 12.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.127 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 98
Temperature: 1.350000
Total energy: -145.371719 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.371719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.582894 (E_RNA)
where:
Base-Base interactions energy: -76.317
where: short stacking energy: -49.257
Base-Backbone interact. energy: -0.537
local terms energy: -87.729075
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -23.010
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -12.274
tors. eta vs tors. theta energy: 3.636
Dist. restrs. and SS energy: 19.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 99
Temperature: 0.900000
Total energy: -504.352982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.352982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.374597 (E_RNA)
where:
Base-Base interactions energy: -354.778
where: short stacking energy: -144.499
Base-Backbone interact. energy: -0.712
local terms energy: -160.884112
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -37.681
flat angles C4'-P-C4' energy: -32.170
flat angles P-C4'-P energy: -23.631
tors. eta vs tors. theta energy: -38.848
Dist. restrs. and SS energy: 12.022 (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: 10
=====================================
Write number: 99
Temperature: 0.950000
Total energy: -492.495375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.495375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.931606 (E_RNA)
where:
Base-Base interactions energy: -349.903
where: short stacking energy: -124.323
Base-Backbone interact. energy: -0.396
local terms energy: -159.633022
where:
bonds (distance) C4'-P energy: -35.234
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -28.363
tors. eta vs tors. theta energy: -29.972
Dist. restrs. and SS energy: 17.436 (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: 1
=====================================
Write number: 99
Temperature: 1.000000
Total energy: -462.233986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.233986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.264304 (E_RNA)
where:
Base-Base interactions energy: -307.252
where: short stacking energy: -145.840
Base-Backbone interact. energy: -0.936
local terms energy: -163.076168
where:
bonds (distance) C4'-P energy: -29.420
bonds (distance) P-C4' energy: -25.468
flat angles C4'-P-C4' energy: -40.359
flat angles P-C4'-P energy: -21.417
tors. eta vs tors. theta energy: -46.413
Dist. restrs. and SS energy: 9.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 99
Temperature: 1.050000
Total energy: -401.668604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.668604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.848555 (E_RNA)
where:
Base-Base interactions energy: -264.299
where: short stacking energy: -125.126
Base-Backbone interact. energy: 0.286
local terms energy: -152.836425
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -26.596
flat angles C4'-P-C4' energy: -37.779
flat angles P-C4'-P energy: -26.901
tors. eta vs tors. theta energy: -32.149
Dist. restrs. and SS energy: 15.180 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 99
Temperature: 1.100000
Total energy: -388.125927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.125927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.522700 (E_RNA)
where:
Base-Base interactions energy: -269.424
where: short stacking energy: -120.597
Base-Backbone interact. energy: 0.004
local terms energy: -129.102355
where:
bonds (distance) C4'-P energy: -27.766
bonds (distance) P-C4' energy: -24.093
flat angles C4'-P-C4' energy: -29.221
flat angles P-C4'-P energy: -17.113
tors. eta vs tors. theta energy: -30.909
Dist. restrs. and SS energy: 10.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 99
Temperature: 1.150000
Total energy: -376.227098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.227098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.570949 (E_RNA)
where:
Base-Base interactions energy: -245.210
where: short stacking energy: -96.837
Base-Backbone interact. energy: -0.353
local terms energy: -140.008055
where:
bonds (distance) C4'-P energy: -31.230
bonds (distance) P-C4' energy: -31.259
flat angles C4'-P-C4' energy: -28.388
flat angles P-C4'-P energy: -23.322
tors. eta vs tors. theta energy: -25.808
Dist. restrs. and SS energy: 9.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 99
Temperature: 1.200000
Total energy: -177.100425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.100425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.371019 (E_RNA)
where:
Base-Base interactions energy: -74.888
where: short stacking energy: -43.716
Base-Backbone interact. energy: -2.774
local terms energy: -108.708287
where:
bonds (distance) C4'-P energy: -31.366
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -25.836
flat angles P-C4'-P energy: -28.392
tors. eta vs tors. theta energy: 4.045
Dist. restrs. and SS energy: 9.271 (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: 7
=====================================
Write number: 99
Temperature: 1.250000
Total energy: -190.515137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.515137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.774342 (E_RNA)
where:
Base-Base interactions energy: -101.695
where: short stacking energy: -40.644
Base-Backbone interact. energy: 1.826
local terms energy: -100.905089
where:
bonds (distance) C4'-P energy: -19.828
bonds (distance) P-C4' energy: -33.651
flat angles C4'-P-C4' energy: -32.078
flat angles P-C4'-P energy: -15.301
tors. eta vs tors. theta energy: -0.046
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: 9, replica: 2
=====================================
Write number: 99
Temperature: 1.300000
Total energy: -138.999548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.999548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.681164 (E_RNA)
where:
Base-Base interactions energy: -55.864
where: short stacking energy: -49.368
Base-Backbone interact. energy: 1.215
local terms energy: -94.032539
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -31.948
flat angles C4'-P-C4' energy: -23.952
flat angles P-C4'-P energy: -14.513
tors. eta vs tors. theta energy: 3.764
Dist. restrs. and SS energy: 9.682 (S_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: 99
Temperature: 1.350000
Total energy: -138.526118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.526118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.442425 (E_RNA)
where:
Base-Base interactions energy: -62.609
where: short stacking energy: -54.098
Base-Backbone interact. energy: -0.288
local terms energy: -85.545684
where:
bonds (distance) C4'-P energy: -23.362
bonds (distance) P-C4' energy: -26.420
flat angles C4'-P-C4' energy: -16.206
flat angles P-C4'-P energy: -14.412
tors. eta vs tors. theta energy: -5.146
Dist. restrs. and SS energy: 9.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 100
Temperature: 0.900000
Total energy: -508.750839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.750839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.464999 (E_RNA)
where:
Base-Base interactions energy: -378.427
where: short stacking energy: -136.555
Base-Backbone interact. energy: 1.381
local terms energy: -152.418373
where:
bonds (distance) C4'-P energy: -31.371
bonds (distance) P-C4' energy: -34.181
flat angles C4'-P-C4' energy: -33.384
flat angles P-C4'-P energy: -17.143
tors. eta vs tors. theta energy: -36.340
Dist. restrs. and SS energy: 20.714 (S_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: 100
Temperature: 0.950000
Total energy: -495.302870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.302870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.075710 (E_RNA)
where:
Base-Base interactions energy: -357.847
where: short stacking energy: -138.304
Base-Backbone interact. energy: 3.566
local terms energy: -152.794928
where:
bonds (distance) C4'-P energy: -33.733
bonds (distance) P-C4' energy: -31.849
flat angles C4'-P-C4' energy: -28.847
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: -36.433
Dist. restrs. and SS energy: 11.773 (S_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: 100
Temperature: 1.000000
Total energy: -468.798021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.798021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.516797 (E_RNA)
where:
Base-Base interactions energy: -314.108
where: short stacking energy: -137.984
Base-Backbone interact. energy: -0.641
local terms energy: -165.767923
where:
bonds (distance) C4'-P energy: -34.166
bonds (distance) P-C4' energy: -36.533
flat angles C4'-P-C4' energy: -36.687
flat angles P-C4'-P energy: -17.604
tors. eta vs tors. theta energy: -40.777
Dist. restrs. and SS energy: 11.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 100
Temperature: 1.050000
Total energy: -376.362151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.362151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.865233 (E_RNA)
where:
Base-Base interactions energy: -249.586
where: short stacking energy: -95.350
Base-Backbone interact. energy: -1.665
local terms energy: -138.614195
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -34.583
flat angles C4'-P-C4' energy: -33.171
flat angles P-C4'-P energy: -19.067
tors. eta vs tors. theta energy: -21.274
Dist. restrs. and SS energy: 13.503 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 100
Temperature: 1.100000
Total energy: -386.489414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.489414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.636992 (E_RNA)
where:
Base-Base interactions energy: -250.579
where: short stacking energy: -111.498
Base-Backbone interact. energy: -0.404
local terms energy: -147.735119
where:
bonds (distance) C4'-P energy: -28.153
bonds (distance) P-C4' energy: -33.436
flat angles C4'-P-C4' energy: -32.257
flat angles P-C4'-P energy: -22.853
tors. eta vs tors. theta energy: -31.037
Dist. restrs. and SS energy: 12.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 100
Temperature: 1.150000
Total energy: -362.606917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.606917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.071131 (E_RNA)
where:
Base-Base interactions energy: -249.347
where: short stacking energy: -102.431
Base-Backbone interact. energy: -0.763
local terms energy: -122.960698
where:
bonds (distance) C4'-P energy: -26.991
bonds (distance) P-C4' energy: -30.713
flat angles C4'-P-C4' energy: -22.450
flat angles P-C4'-P energy: -14.239
tors. eta vs tors. theta energy: -28.568
Dist. restrs. and SS energy: 10.464 (S_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: 100
Temperature: 1.200000
Total energy: -186.944014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.944014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.120502 (E_RNA)
where:
Base-Base interactions energy: -98.799
where: short stacking energy: -58.648
Base-Backbone interact. energy: 2.589
local terms energy: -98.910788
where:
bonds (distance) C4'-P energy: -23.984
bonds (distance) P-C4' energy: -36.129
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -14.195
tors. eta vs tors. theta energy: 2.578
Dist. restrs. and SS energy: 8.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 100
Temperature: 1.250000
Total energy: -173.848743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.848743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.291359 (E_RNA)
where:
Base-Base interactions energy: -86.689
where: short stacking energy: -40.545
Base-Backbone interact. energy: -1.997
local terms energy: -98.605774
where:
bonds (distance) C4'-P energy: -15.962
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -26.747
flat angles P-C4'-P energy: -21.800
tors. eta vs tors. theta energy: -0.946
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: 8
=====================================
Write number: 100
Temperature: 1.300000
Total energy: -166.794692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.794692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.119553 (E_RNA)
where:
Base-Base interactions energy: -79.824
where: short stacking energy: -44.114
Base-Backbone interact. energy: -0.948
local terms energy: -98.347291
where:
bonds (distance) C4'-P energy: -22.361
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -24.440
flat angles P-C4'-P energy: -19.232
tors. eta vs tors. theta energy: -3.089
Dist. restrs. and SS energy: 12.325 (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: 2
=====================================
Write number: 100
Temperature: 1.350000
Total energy: -135.426352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.426352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.794996 (E_RNA)
where:
Base-Base interactions energy: -61.625
where: short stacking energy: -33.401
Base-Backbone interact. energy: 0.863
local terms energy: -90.033054
where:
bonds (distance) C4'-P energy: -20.996
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -31.168
flat angles P-C4'-P energy: -11.668
tors. eta vs tors. theta energy: 2.822
Dist. restrs. and SS energy: 15.369 (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: 10
=====================================
Write number: 101
Temperature: 0.900000
Total energy: -517.775158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.775158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.817194 (E_RNA)
where:
Base-Base interactions energy: -377.483
where: short stacking energy: -137.342
Base-Backbone interact. energy: -0.489
local terms energy: -160.845133
where:
bonds (distance) C4'-P energy: -33.047
bonds (distance) P-C4' energy: -32.963
flat angles C4'-P-C4' energy: -33.246
flat angles P-C4'-P energy: -19.538
tors. eta vs tors. theta energy: -42.052
Dist. restrs. and SS energy: 21.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 101
Temperature: 0.950000
Total energy: -497.485651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.485651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.683772 (E_RNA)
where:
Base-Base interactions energy: -349.482
where: short stacking energy: -143.077
Base-Backbone interact. energy: 0.048
local terms energy: -160.250212
where:
bonds (distance) C4'-P energy: -30.953
bonds (distance) P-C4' energy: -35.693
flat angles C4'-P-C4' energy: -30.788
flat angles P-C4'-P energy: -24.507
tors. eta vs tors. theta energy: -38.309
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: 3, replica: 1
=====================================
Write number: 101
Temperature: 1.000000
Total energy: -463.225311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.225311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.083395 (E_RNA)
where:
Base-Base interactions energy: -314.804
where: short stacking energy: -133.642
Base-Backbone interact. energy: -0.397
local terms energy: -158.882511
where:
bonds (distance) C4'-P energy: -28.084
bonds (distance) P-C4' energy: -29.931
flat angles C4'-P-C4' energy: -35.891
flat angles P-C4'-P energy: -20.024
tors. eta vs tors. theta energy: -44.953
Dist. restrs. and SS energy: 10.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 101
Temperature: 1.050000
Total energy: -395.427658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.427658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.694504 (E_RNA)
where:
Base-Base interactions energy: -270.417
where: short stacking energy: -105.334
Base-Backbone interact. energy: 0.987
local terms energy: -139.264862
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -35.721
flat angles C4'-P-C4' energy: -24.921
flat angles P-C4'-P energy: -16.900
tors. eta vs tors. theta energy: -30.567
Dist. restrs. and SS energy: 13.267 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 101
Temperature: 1.100000
Total energy: -396.717300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.717300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.784069 (E_RNA)
where:
Base-Base interactions energy: -259.808
where: short stacking energy: -104.899
Base-Backbone interact. energy: -0.206
local terms energy: -147.769761
where:
bonds (distance) C4'-P energy: -34.608
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -34.037
flat angles P-C4'-P energy: -20.088
tors. eta vs tors. theta energy: -29.112
Dist. restrs. and SS energy: 11.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 101
Temperature: 1.150000
Total energy: -349.510859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.510859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.491847 (E_RNA)
where:
Base-Base interactions energy: -224.987
where: short stacking energy: -95.606
Base-Backbone interact. energy: -1.915
local terms energy: -137.003402
where:
bonds (distance) C4'-P energy: -34.785
bonds (distance) P-C4' energy: -29.690
flat angles C4'-P-C4' energy: -24.659
flat angles P-C4'-P energy: -20.539
tors. eta vs tors. theta energy: -27.330
Dist. restrs. and SS energy: 12.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.413 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 101
Temperature: 1.200000
Total energy: -272.215696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.215696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.483425 (E_RNA)
where:
Base-Base interactions energy: -166.549
where: short stacking energy: -85.197
Base-Backbone interact. energy: -0.781
local terms energy: -115.153575
where:
bonds (distance) C4'-P energy: -15.886
bonds (distance) P-C4' energy: -26.496
flat angles C4'-P-C4' energy: -29.474
flat angles P-C4'-P energy: -26.203
tors. eta vs tors. theta energy: -17.094
Dist. restrs. and SS energy: 10.268 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 101
Temperature: 1.250000
Total energy: -190.534823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.534823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.436879 (E_RNA)
where:
Base-Base interactions energy: -101.703
where: short stacking energy: -66.099
Base-Backbone interact. energy: -1.053
local terms energy: -102.680375
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -29.156
flat angles C4'-P-C4' energy: -25.582
flat angles P-C4'-P energy: -7.047
tors. eta vs tors. theta energy: -9.127
Dist. restrs. and SS energy: 14.902 (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: 6
=====================================
Write number: 101
Temperature: 1.300000
Total energy: -142.004562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.004562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.246717 (E_RNA)
where:
Base-Base interactions energy: -57.910
where: short stacking energy: -27.893
Base-Backbone interact. energy: -1.012
local terms energy: -97.324537
where:
bonds (distance) C4'-P energy: -28.091
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -22.877
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: 3.445
Dist. restrs. and SS energy: 14.242 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 101
Temperature: 1.350000
Total energy: -137.666481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.666481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.405020 (E_RNA)
where:
Base-Base interactions energy: -61.068
where: short stacking energy: -52.296
Base-Backbone interact. energy: -0.692
local terms energy: -96.645440
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -32.572
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -14.906
tors. eta vs tors. theta energy: 2.172
Dist. restrs. and SS energy: 20.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 102
Temperature: 0.900000
Total energy: -507.702360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.702360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.111846 (E_RNA)
where:
Base-Base interactions energy: -368.060
where: short stacking energy: -136.442
Base-Backbone interact. energy: -1.258
local terms energy: -156.794007
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -37.206
flat angles C4'-P-C4' energy: -27.743
flat angles P-C4'-P energy: -26.976
tors. eta vs tors. theta energy: -36.480
Dist. restrs. and SS energy: 18.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 102
Temperature: 0.950000
Total energy: -503.652597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.652597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.226123 (E_RNA)
where:
Base-Base interactions energy: -344.270
where: short stacking energy: -148.755
Base-Backbone interact. energy: -1.116
local terms energy: -166.839874
where:
bonds (distance) C4'-P energy: -29.616
bonds (distance) P-C4' energy: -35.971
flat angles C4'-P-C4' energy: -37.234
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -41.384
Dist. restrs. and SS energy: 8.574 (S_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: -463.803041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.803041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.379937 (E_RNA)
where:
Base-Base interactions energy: -322.295
where: short stacking energy: -142.565
Base-Backbone interact. energy: 0.601
local terms energy: -156.561186
where:
bonds (distance) C4'-P energy: -36.477
bonds (distance) P-C4' energy: -29.552
flat angles C4'-P-C4' energy: -32.356
flat angles P-C4'-P energy: -21.806
tors. eta vs tors. theta energy: -36.369
Dist. restrs. and SS energy: 13.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.875 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 102
Temperature: 1.050000
Total energy: -422.324514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.324514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.951644 (E_RNA)
where:
Base-Base interactions energy: -287.860
where: short stacking energy: -116.252
Base-Backbone interact. energy: -0.385
local terms energy: -143.707201
where:
bonds (distance) C4'-P energy: -29.657
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -32.049
flat angles P-C4'-P energy: -21.342
tors. eta vs tors. theta energy: -30.551
Dist. restrs. and SS energy: 9.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 102
Temperature: 1.100000
Total energy: -385.744382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.744382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.525302 (E_RNA)
where:
Base-Base interactions energy: -274.657
where: short stacking energy: -99.374
Base-Backbone interact. energy: 1.058
local terms energy: -131.926016
where:
bonds (distance) C4'-P energy: -27.558
bonds (distance) P-C4' energy: -35.299
flat angles C4'-P-C4' energy: -21.757
flat angles P-C4'-P energy: -16.995
tors. eta vs tors. theta energy: -30.317
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: 6, replica: 5
=====================================
Write number: 102
Temperature: 1.150000
Total energy: -315.830742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.830742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.841320 (E_RNA)
where:
Base-Base interactions energy: -190.520
where: short stacking energy: -80.291
Base-Backbone interact. energy: -2.111
local terms energy: -137.295427
where:
bonds (distance) C4'-P energy: -30.898
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -32.227
flat angles P-C4'-P energy: -19.597
tors. eta vs tors. theta energy: -21.310
Dist. restrs. and SS energy: 14.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 102
Temperature: 1.200000
Total energy: -254.400428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.400428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.091322 (E_RNA)
where:
Base-Base interactions energy: -162.161
where: short stacking energy: -65.654
Base-Backbone interact. energy: 2.753
local terms energy: -107.683534
where:
bonds (distance) C4'-P energy: -26.328
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -23.455
flat angles P-C4'-P energy: -19.106
tors. eta vs tors. theta energy: -6.713
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: 8, replica: 8
=====================================
Write number: 102
Temperature: 1.250000
Total energy: -206.236610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.236610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.442680 (E_RNA)
where:
Base-Base interactions energy: -111.917
where: short stacking energy: -59.184
Base-Backbone interact. energy: -2.144
local terms energy: -109.381094
where:
bonds (distance) C4'-P energy: -26.619
bonds (distance) P-C4' energy: -27.858
flat angles C4'-P-C4' energy: -30.640
flat angles P-C4'-P energy: -20.980
tors. eta vs tors. theta energy: -3.285
Dist. restrs. and SS energy: 17.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 102
Temperature: 1.300000
Total energy: -152.031723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.031723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.199143 (E_RNA)
where:
Base-Base interactions energy: -77.179
where: short stacking energy: -56.251
Base-Backbone interact. energy: -0.384
local terms energy: -100.635787
where:
bonds (distance) C4'-P energy: -27.062
bonds (distance) P-C4' energy: -33.433
flat angles C4'-P-C4' energy: -18.562
flat angles P-C4'-P energy: -16.138
tors. eta vs tors. theta energy: -5.441
Dist. restrs. and SS energy: 26.167 (S_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: 102
Temperature: 1.350000
Total energy: -151.836082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.836082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.967171 (E_RNA)
where:
Base-Base interactions energy: -83.029
where: short stacking energy: -39.015
Base-Backbone interact. energy: 5.332
local terms energy: -91.270136
where:
bonds (distance) C4'-P energy: -28.046
bonds (distance) P-C4' energy: -25.977
flat angles C4'-P-C4' energy: -23.585
flat angles P-C4'-P energy: -12.721
tors. eta vs tors. theta energy: -0.941
Dist. restrs. and SS energy: 17.131 (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: 10
=====================================
Write number: 103
Temperature: 0.900000
Total energy: -511.411566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.411566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.730147 (E_RNA)
where:
Base-Base interactions energy: -362.962
where: short stacking energy: -150.812
Base-Backbone interact. energy: -2.050
local terms energy: -162.718010
where:
bonds (distance) C4'-P energy: -28.955
bonds (distance) P-C4' energy: -30.523
flat angles C4'-P-C4' energy: -34.472
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -45.658
Dist. restrs. and SS energy: 16.319 (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: 9
=====================================
Write number: 103
Temperature: 0.950000
Total energy: -489.167326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.167326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.288103 (E_RNA)
where:
Base-Base interactions energy: -332.445
where: short stacking energy: -146.120
Base-Backbone interact. energy: -1.630
local terms energy: -162.212871
where:
bonds (distance) C4'-P energy: -23.355
bonds (distance) P-C4' energy: -35.710
flat angles C4'-P-C4' energy: -34.847
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -43.343
Dist. restrs. and SS energy: 7.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 103
Temperature: 1.000000
Total energy: -459.411076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.411076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.968498 (E_RNA)
where:
Base-Base interactions energy: -308.606
where: short stacking energy: -141.058
Base-Backbone interact. energy: -0.490
local terms energy: -163.872543
where:
bonds (distance) C4'-P energy: -26.037
bonds (distance) P-C4' energy: -37.984
flat angles C4'-P-C4' energy: -36.804
flat angles P-C4'-P energy: -24.292
tors. eta vs tors. theta energy: -38.755
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: 4, replica: 4
=====================================
Write number: 103
Temperature: 1.050000
Total energy: -433.018115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.018115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.148808 (E_RNA)
where:
Base-Base interactions energy: -291.096
where: short stacking energy: -111.374
Base-Backbone interact. energy: -1.700
local terms energy: -151.353271
where:
bonds (distance) C4'-P energy: -36.768
bonds (distance) P-C4' energy: -34.526
flat angles C4'-P-C4' energy: -35.860
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -26.556
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: 5, replica: 3
=====================================
Write number: 103
Temperature: 1.100000
Total energy: -376.035778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.035778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.537424 (E_RNA)
where:
Base-Base interactions energy: -242.433
where: short stacking energy: -126.479
Base-Backbone interact. energy: 1.864
local terms energy: -146.968874
where:
bonds (distance) C4'-P energy: -31.636
bonds (distance) P-C4' energy: -27.660
flat angles C4'-P-C4' energy: -32.089
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -32.313
Dist. restrs. and SS energy: 11.502 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 103
Temperature: 1.150000
Total energy: -341.667356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.667356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.960536 (E_RNA)
where:
Base-Base interactions energy: -220.269
where: short stacking energy: -93.788
Base-Backbone interact. energy: -0.705
local terms energy: -132.986411
where:
bonds (distance) C4'-P energy: -32.430
bonds (distance) P-C4' energy: -36.636
flat angles C4'-P-C4' energy: -31.222
flat angles P-C4'-P energy: -17.606
tors. eta vs tors. theta energy: -15.092
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: 7, replica: 7
=====================================
Write number: 103
Temperature: 1.200000
Total energy: -224.278225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.278225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.520760 (E_RNA)
where:
Base-Base interactions energy: -133.139
where: short stacking energy: -84.782
Base-Backbone interact. energy: 2.021
local terms energy: -108.402658
where:
bonds (distance) C4'-P energy: -14.196
bonds (distance) P-C4' energy: -30.516
flat angles C4'-P-C4' energy: -27.567
flat angles P-C4'-P energy: -17.374
tors. eta vs tors. theta energy: -18.750
Dist. restrs. and SS energy: 15.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 103
Temperature: 1.250000
Total energy: -216.522916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.522916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.722909 (E_RNA)
where:
Base-Base interactions energy: -123.657
where: short stacking energy: -74.598
Base-Backbone interact. energy: -0.648
local terms energy: -109.417810
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -28.379
flat angles C4'-P-C4' energy: -26.146
flat angles P-C4'-P energy: -12.520
tors. eta vs tors. theta energy: -11.502
Dist. restrs. and SS energy: 17.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 103
Temperature: 1.300000
Total energy: -174.467465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.467465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.565532 (E_RNA)
where:
Base-Base interactions energy: -89.924
where: short stacking energy: -39.038
Base-Backbone interact. energy: -0.986
local terms energy: -98.655925
where:
bonds (distance) C4'-P energy: -34.054
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -25.789
flat angles P-C4'-P energy: -12.290
tors. eta vs tors. theta energy: 1.278
Dist. restrs. and SS energy: 15.098 (S_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: 103
Temperature: 1.350000
Total energy: -144.230024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.230024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.739898 (E_RNA)
where:
Base-Base interactions energy: -64.949
where: short stacking energy: -53.626
Base-Backbone interact. energy: 0.668
local terms energy: -99.458911
where:
bonds (distance) C4'-P energy: -24.838
bonds (distance) P-C4' energy: -30.953
flat angles C4'-P-C4' energy: -28.542
flat angles P-C4'-P energy: -10.976
tors. eta vs tors. theta energy: -4.151
Dist. restrs. and SS energy: 19.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 104
Temperature: 0.900000
Total energy: -518.579131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.579131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.189697 (E_RNA)
where:
Base-Base interactions energy: -353.922
where: short stacking energy: -144.329
Base-Backbone interact. energy: -2.475
local terms energy: -178.793433
where:
bonds (distance) C4'-P energy: -31.691
bonds (distance) P-C4' energy: -36.546
flat angles C4'-P-C4' energy: -38.362
flat angles P-C4'-P energy: -27.639
tors. eta vs tors. theta energy: -44.556
Dist. restrs. and SS energy: 16.611 (S_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: 104
Temperature: 0.950000
Total energy: -461.440286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.440286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.666386 (E_RNA)
where:
Base-Base interactions energy: -307.477
where: short stacking energy: -130.936
Base-Backbone interact. energy: 0.478
local terms energy: -163.125912
where:
bonds (distance) C4'-P energy: -31.437
bonds (distance) P-C4' energy: -35.252
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -24.025
tors. eta vs tors. theta energy: -38.055
Dist. restrs. and SS energy: 8.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.458 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 104
Temperature: 1.000000
Total energy: -434.277839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.277839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.776632 (E_RNA)
where:
Base-Base interactions energy: -289.563
where: short stacking energy: -124.623
Base-Backbone interact. energy: -1.073
local terms energy: -156.140564
where:
bonds (distance) C4'-P energy: -33.378
bonds (distance) P-C4' energy: -35.590
flat angles C4'-P-C4' energy: -31.527
flat angles P-C4'-P energy: -17.325
tors. eta vs tors. theta energy: -38.321
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: 4, replica: 1
=====================================
Write number: 104
Temperature: 1.050000
Total energy: -451.073519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.073519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.074659 (E_RNA)
where:
Base-Base interactions energy: -307.900
where: short stacking energy: -126.696
Base-Backbone interact. energy: 0.776
local terms energy: -153.950429
where:
bonds (distance) C4'-P energy: -31.577
bonds (distance) P-C4' energy: -34.063
flat angles C4'-P-C4' energy: -31.182
flat angles P-C4'-P energy: -19.749
tors. eta vs tors. theta energy: -37.379
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: 5, replica: 5
=====================================
Write number: 104
Temperature: 1.100000
Total energy: -373.393131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.393131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.569076 (E_RNA)
where:
Base-Base interactions energy: -249.949
where: short stacking energy: -103.849
Base-Backbone interact. energy: -0.523
local terms energy: -138.097371
where:
bonds (distance) C4'-P energy: -25.998
bonds (distance) P-C4' energy: -29.700
flat angles C4'-P-C4' energy: -32.043
flat angles P-C4'-P energy: -23.445
tors. eta vs tors. theta energy: -26.910
Dist. restrs. and SS energy: 15.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 104
Temperature: 1.150000
Total energy: -373.348021 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.348021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.982820 (E_RNA)
where:
Base-Base interactions energy: -248.846
where: short stacking energy: -127.857
Base-Backbone interact. energy: 0.234
local terms energy: -137.370994
where:
bonds (distance) C4'-P energy: -26.061
bonds (distance) P-C4' energy: -32.434
flat angles C4'-P-C4' energy: -24.411
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: -38.112
Dist. restrs. and SS energy: 12.635 (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: 104
Temperature: 1.200000
Total energy: -266.952854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.952854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.333339 (E_RNA)
where:
Base-Base interactions energy: -169.424
where: short stacking energy: -68.442
Base-Backbone interact. energy: 0.186
local terms energy: -112.095312
where:
bonds (distance) C4'-P energy: -33.486
bonds (distance) P-C4' energy: -35.066
flat angles C4'-P-C4' energy: -19.927
flat angles P-C4'-P energy: -15.788
tors. eta vs tors. theta energy: -7.828
Dist. restrs. and SS energy: 14.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 104
Temperature: 1.250000
Total energy: -186.879319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.879319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.392207 (E_RNA)
where:
Base-Base interactions energy: -90.980
where: short stacking energy: -43.842
Base-Backbone interact. energy: -1.022
local terms energy: -107.390269
where:
bonds (distance) C4'-P energy: -32.984
bonds (distance) P-C4' energy: -29.517
flat angles C4'-P-C4' energy: -26.165
flat angles P-C4'-P energy: -14.021
tors. eta vs tors. theta energy: -4.704
Dist. restrs. and SS energy: 12.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 104
Temperature: 1.300000
Total energy: -188.149709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.149709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.666772 (E_RNA)
where:
Base-Base interactions energy: -102.555
where: short stacking energy: -53.161
Base-Backbone interact. energy: 3.355
local terms energy: -100.466048
where:
bonds (distance) C4'-P energy: -27.383
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -27.926
flat angles P-C4'-P energy: -16.395
tors. eta vs tors. theta energy: 0.744
Dist. restrs. and SS energy: 11.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 104
Temperature: 1.350000
Total energy: -200.825701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.825701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.763908 (E_RNA)
where:
Base-Base interactions energy: -93.085
where: short stacking energy: -43.841
Base-Backbone interact. energy: -1.194
local terms energy: -114.485049
where:
bonds (distance) C4'-P energy: -28.089
bonds (distance) P-C4' energy: -29.925
flat angles C4'-P-C4' energy: -29.021
flat angles P-C4'-P energy: -26.445
tors. eta vs tors. theta energy: -1.005
Dist. restrs. and SS energy: 7.938 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 105
Temperature: 0.900000
Total energy: -500.703809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.703809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.385768 (E_RNA)
where:
Base-Base interactions energy: -372.942
where: short stacking energy: -138.451
Base-Backbone interact. energy: -1.546
local terms energy: -148.898015
where:
bonds (distance) C4'-P energy: -30.562
bonds (distance) P-C4' energy: -33.452
flat angles C4'-P-C4' energy: -31.581
flat angles P-C4'-P energy: -16.086
tors. eta vs tors. theta energy: -37.217
Dist. restrs. and SS energy: 22.682 (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: 4
=====================================
Write number: 105
Temperature: 0.950000
Total energy: -447.618878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.618878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.539294 (E_RNA)
where:
Base-Base interactions energy: -316.860
where: short stacking energy: -140.739
Base-Backbone interact. energy: -0.755
local terms energy: -140.923755
where:
bonds (distance) C4'-P energy: -35.699
bonds (distance) P-C4' energy: -30.918
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -33.933
Dist. restrs. and SS energy: 10.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 105
Temperature: 1.000000
Total energy: -449.478456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.478456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.376858 (E_RNA)
where:
Base-Base interactions energy: -299.321
where: short stacking energy: -140.890
Base-Backbone interact. energy: 2.996
local terms energy: -162.052116
where:
bonds (distance) C4'-P energy: -32.784
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -27.394
tors. eta vs tors. theta energy: -39.008
Dist. restrs. and SS energy: 8.898 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 105
Temperature: 1.050000
Total energy: -441.802106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.802106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.644256 (E_RNA)
where:
Base-Base interactions energy: -290.106
where: short stacking energy: -143.955
Base-Backbone interact. energy: 0.246
local terms energy: -162.799595
where:
bonds (distance) C4'-P energy: -20.608
bonds (distance) P-C4' energy: -32.796
flat angles C4'-P-C4' energy: -37.978
flat angles P-C4'-P energy: -27.447
tors. eta vs tors. theta energy: -43.970
Dist. restrs. and SS energy: 10.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 105
Temperature: 1.100000
Total energy: -409.584458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.584458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.143251 (E_RNA)
where:
Base-Base interactions energy: -278.597
where: short stacking energy: -137.555
Base-Backbone interact. energy: 1.665
local terms energy: -151.211705
where:
bonds (distance) C4'-P energy: -29.188
bonds (distance) P-C4' energy: -24.508
flat angles C4'-P-C4' energy: -34.668
flat angles P-C4'-P energy: -24.356
tors. eta vs tors. theta energy: -38.492
Dist. restrs. and SS energy: 18.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 105
Temperature: 1.150000
Total energy: -394.823414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.823414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.830263 (E_RNA)
where:
Base-Base interactions energy: -264.798
where: short stacking energy: -114.496
Base-Backbone interact. energy: 0.500
local terms energy: -140.532551
where:
bonds (distance) C4'-P energy: -29.849
bonds (distance) P-C4' energy: -34.723
flat angles C4'-P-C4' energy: -28.586
flat angles P-C4'-P energy: -24.069
tors. eta vs tors. theta energy: -23.306
Dist. restrs. and SS energy: 10.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 105
Temperature: 1.200000
Total energy: -312.062890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.062890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.669998 (E_RNA)
where:
Base-Base interactions energy: -199.454
where: short stacking energy: -95.362
Base-Backbone interact. energy: -0.535
local terms energy: -128.680624
where:
bonds (distance) C4'-P energy: -21.610
bonds (distance) P-C4' energy: -33.597
flat angles C4'-P-C4' energy: -31.191
flat angles P-C4'-P energy: -16.844
tors. eta vs tors. theta energy: -25.438
Dist. restrs. and SS energy: 16.607 (S_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: 105
Temperature: 1.250000
Total energy: -163.840437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.840437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.450519 (E_RNA)
where:
Base-Base interactions energy: -89.349
where: short stacking energy: -66.787
Base-Backbone interact. energy: -0.294
local terms energy: -89.807693
where:
bonds (distance) C4'-P energy: -24.153
bonds (distance) P-C4' energy: -26.869
flat angles C4'-P-C4' energy: -17.387
flat angles P-C4'-P energy: -15.204
tors. eta vs tors. theta energy: -6.195
Dist. restrs. and SS energy: 15.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 105
Temperature: 1.300000
Total energy: -146.643245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.643245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.319558 (E_RNA)
where:
Base-Base interactions energy: -67.011
where: short stacking energy: -52.077
Base-Backbone interact. energy: -0.292
local terms energy: -95.016227
where:
bonds (distance) C4'-P energy: -30.120
bonds (distance) P-C4' energy: -19.600
flat angles C4'-P-C4' energy: -25.257
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -5.539
Dist. restrs. and SS energy: 15.676 (S_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: 105
Temperature: 1.350000
Total energy: -139.751329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.751329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.749938 (E_RNA)
where:
Base-Base interactions energy: -60.771
where: short stacking energy: -44.766
Base-Backbone interact. energy: -0.925
local terms energy: -89.054040
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -21.774
flat angles P-C4'-P energy: -10.140
tors. eta vs tors. theta energy: -1.830
Dist. restrs. and SS energy: 10.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 106
Temperature: 0.900000
Total energy: -449.035005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.035005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.667637 (E_RNA)
where:
Base-Base interactions energy: -303.213
where: short stacking energy: -141.059
Base-Backbone interact. energy: -1.925
local terms energy: -156.529813
where:
bonds (distance) C4'-P energy: -29.218
bonds (distance) P-C4' energy: -34.359
flat angles C4'-P-C4' energy: -34.781
flat angles P-C4'-P energy: -21.210
tors. eta vs tors. theta energy: -36.962
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: 2, replica: 10
=====================================
Write number: 106
Temperature: 0.950000
Total energy: -482.416120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.416120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.455391 (E_RNA)
where:
Base-Base interactions energy: -352.554
where: short stacking energy: -133.882
Base-Backbone interact. energy: 3.031
local terms energy: -157.932654
where:
bonds (distance) C4'-P energy: -26.862
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -33.871
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -37.389
Dist. restrs. and SS energy: 25.039 (S_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: 106
Temperature: 1.000000
Total energy: -462.779942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.779942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.080208 (E_RNA)
where:
Base-Base interactions energy: -301.819
where: short stacking energy: -136.412
Base-Backbone interact. energy: -1.099
local terms energy: -167.208953
where:
bonds (distance) C4'-P energy: -33.642
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -33.246
flat angles P-C4'-P energy: -27.481
tors. eta vs tors. theta energy: -42.964
Dist. restrs. and SS energy: 7.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 106
Temperature: 1.050000
Total energy: -435.788248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.788248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.410404 (E_RNA)
where:
Base-Base interactions energy: -290.627
where: short stacking energy: -138.418
Base-Backbone interact. energy: -0.069
local terms energy: -160.714179
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -33.827
flat angles C4'-P-C4' energy: -36.589
flat angles P-C4'-P energy: -16.989
tors. eta vs tors. theta energy: -45.660
Dist. restrs. and SS energy: 15.622 (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: 5
=====================================
Write number: 106
Temperature: 1.100000
Total energy: -424.136841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.136841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.534668 (E_RNA)
where:
Base-Base interactions energy: -280.175
where: short stacking energy: -140.592
Base-Backbone interact. energy: -0.843
local terms energy: -158.822466
where:
bonds (distance) C4'-P energy: -30.937
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -35.223
flat angles P-C4'-P energy: -21.792
tors. eta vs tors. theta energy: -39.199
Dist. restrs. and SS energy: 14.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.306 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 106
Temperature: 1.150000
Total energy: -362.685097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.685097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.469099 (E_RNA)
where:
Base-Base interactions energy: -230.458
where: short stacking energy: -87.871
Base-Backbone interact. energy: -1.293
local terms energy: -138.718146
where:
bonds (distance) C4'-P energy: -32.061
bonds (distance) P-C4' energy: -36.490
flat angles C4'-P-C4' energy: -31.692
flat angles P-C4'-P energy: -19.578
tors. eta vs tors. theta energy: -18.897
Dist. restrs. and SS energy: 7.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 106
Temperature: 1.200000
Total energy: -315.816691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.816691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.078269 (E_RNA)
where:
Base-Base interactions energy: -196.384
where: short stacking energy: -94.384
Base-Backbone interact. energy: -1.006
local terms energy: -131.687755
where:
bonds (distance) C4'-P energy: -24.493
bonds (distance) P-C4' energy: -33.841
flat angles C4'-P-C4' energy: -28.798
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -25.444
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: 8, replica: 7
=====================================
Write number: 106
Temperature: 1.250000
Total energy: -202.322718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.322718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.570668 (E_RNA)
where:
Base-Base interactions energy: -111.453
where: short stacking energy: -63.460
Base-Backbone interact. energy: -0.728
local terms energy: -102.389924
where:
bonds (distance) C4'-P energy: -19.978
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -20.724
tors. eta vs tors. theta energy: -2.909
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: 9, replica: 6
=====================================
Write number: 106
Temperature: 1.300000
Total energy: -155.297447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.297447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.544087 (E_RNA)
where:
Base-Base interactions energy: -69.522
where: short stacking energy: -48.126
Base-Backbone interact. energy: -0.660
local terms energy: -99.362467
where:
bonds (distance) C4'-P energy: -31.316
bonds (distance) P-C4' energy: -26.313
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -8.488
tors. eta vs tors. theta energy: -5.246
Dist. restrs. and SS energy: 14.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 106
Temperature: 1.350000
Total energy: -142.256535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.256535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.556974 (E_RNA)
where:
Base-Base interactions energy: -71.657
where: short stacking energy: -44.029
Base-Backbone interact. energy: -0.458
local terms energy: -89.442217
where:
bonds (distance) C4'-P energy: -26.646
bonds (distance) P-C4' energy: -29.508
flat angles C4'-P-C4' energy: -28.427
flat angles P-C4'-P energy: -10.124
tors. eta vs tors. theta energy: 5.263
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: 4
=====================================
Write number: 107
Temperature: 0.900000
Total energy: -461.289463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.289463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.909573 (E_RNA)
where:
Base-Base interactions energy: -320.752
where: short stacking energy: -123.129
Base-Backbone interact. energy: -2.427
local terms energy: -149.730238
where:
bonds (distance) C4'-P energy: -31.295
bonds (distance) P-C4' energy: -37.896
flat angles C4'-P-C4' energy: -29.006
flat angles P-C4'-P energy: -18.523
tors. eta vs tors. theta energy: -33.011
Dist. restrs. and SS energy: 11.620 (S_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: 107
Temperature: 0.950000
Total energy: -493.644766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.644766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.366859 (E_RNA)
where:
Base-Base interactions energy: -354.777
where: short stacking energy: -142.369
Base-Backbone interact. energy: 3.282
local terms energy: -162.871834
where:
bonds (distance) C4'-P energy: -33.443
bonds (distance) P-C4' energy: -32.108
flat angles C4'-P-C4' energy: -36.572
flat angles P-C4'-P energy: -24.413
tors. eta vs tors. theta energy: -36.337
Dist. restrs. and SS energy: 20.722 (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: 9
=====================================
Write number: 107
Temperature: 1.000000
Total energy: -457.257401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.257401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.261576 (E_RNA)
where:
Base-Base interactions energy: -303.040
where: short stacking energy: -115.874
Base-Backbone interact. energy: -1.243
local terms energy: -163.978352
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -37.244
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -28.782
tors. eta vs tors. theta energy: -36.190
Dist. restrs. and SS energy: 11.004 (S_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: 107
Temperature: 1.050000
Total energy: -454.873041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.873041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.982963 (E_RNA)
where:
Base-Base interactions energy: -311.430
where: short stacking energy: -140.841
Base-Backbone interact. energy: -3.004
local terms energy: -150.548329
where:
bonds (distance) C4'-P energy: -28.555
bonds (distance) P-C4' energy: -23.848
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -20.522
tors. eta vs tors. theta energy: -43.005
Dist. restrs. and SS energy: 10.110 (S_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: 107
Temperature: 1.100000
Total energy: -420.939974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.939974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.948064 (E_RNA)
where:
Base-Base interactions energy: -289.759
where: short stacking energy: -118.396
Base-Backbone interact. energy: -0.676
local terms energy: -144.513145
where:
bonds (distance) C4'-P energy: -22.319
bonds (distance) P-C4' energy: -33.344
flat angles C4'-P-C4' energy: -34.130
flat angles P-C4'-P energy: -24.442
tors. eta vs tors. theta energy: -30.279
Dist. restrs. and SS energy: 14.008 (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: 3
=====================================
Write number: 107
Temperature: 1.150000
Total energy: -379.429249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.429249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.951221 (E_RNA)
where:
Base-Base interactions energy: -266.975
where: short stacking energy: -99.643
Base-Backbone interact. energy: 0.110
local terms energy: -123.086509
where:
bonds (distance) C4'-P energy: -24.894
bonds (distance) P-C4' energy: -24.869
flat angles C4'-P-C4' energy: -33.360
flat angles P-C4'-P energy: -16.019
tors. eta vs tors. theta energy: -23.944
Dist. restrs. and SS energy: 10.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 107
Temperature: 1.200000
Total energy: -309.485316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.485316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.183904 (E_RNA)
where:
Base-Base interactions energy: -182.514
where: short stacking energy: -97.502
Base-Backbone interact. energy: -0.725
local terms energy: -147.945450
where:
bonds (distance) C4'-P energy: -33.193
bonds (distance) P-C4' energy: -28.814
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -15.526
tors. eta vs tors. theta energy: -35.675
Dist. restrs. and SS energy: 21.699 (S_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: 107
Temperature: 1.250000
Total energy: -150.981708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.981708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.128739 (E_RNA)
where:
Base-Base interactions energy: -59.241
where: short stacking energy: -38.923
Base-Backbone interact. energy: -0.821
local terms energy: -102.066677
where:
bonds (distance) C4'-P energy: -28.630
bonds (distance) P-C4' energy: -36.697
flat angles C4'-P-C4' energy: -25.808
flat angles P-C4'-P energy: -13.366
tors. eta vs tors. theta energy: 2.435
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: 9, replica: 6
=====================================
Write number: 107
Temperature: 1.300000
Total energy: -177.823880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.823880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.316710 (E_RNA)
where:
Base-Base interactions energy: -87.585
where: short stacking energy: -45.903
Base-Backbone interact. energy: -0.621
local terms energy: -105.104119
where:
bonds (distance) C4'-P energy: -25.004
bonds (distance) P-C4' energy: -26.970
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -19.744
tors. eta vs tors. theta energy: -0.060
Dist. restrs. and SS energy: 14.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.994 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 107
Temperature: 1.350000
Total energy: -134.109053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.109053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.946100 (E_RNA)
where:
Base-Base interactions energy: -53.961
where: short stacking energy: -32.979
Base-Backbone interact. energy: -0.151
local terms energy: -90.833920
where:
bonds (distance) C4'-P energy: -31.269
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -24.001
flat angles P-C4'-P energy: -12.169
tors. eta vs tors. theta energy: 5.349
Dist. restrs. and SS energy: 10.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 108
Temperature: 0.900000
Total energy: -501.163331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.163331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.478247 (E_RNA)
where:
Base-Base interactions energy: -361.996
where: short stacking energy: -134.953
Base-Backbone interact. energy: -0.146
local terms energy: -152.336588
where:
bonds (distance) C4'-P energy: -23.498
bonds (distance) P-C4' energy: -35.938
flat angles C4'-P-C4' energy: -35.553
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -32.638
Dist. restrs. and SS energy: 13.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 108
Temperature: 0.950000
Total energy: -458.054998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.054998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.683684 (E_RNA)
where:
Base-Base interactions energy: -330.239
where: short stacking energy: -133.077
Base-Backbone interact. energy: -1.892
local terms energy: -138.552476
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -31.765
flat angles C4'-P-C4' energy: -30.133
flat angles P-C4'-P energy: -15.724
tors. eta vs tors. theta energy: -36.133
Dist. restrs. and SS energy: 12.629 (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: 9
=====================================
Write number: 108
Temperature: 1.000000
Total energy: -460.597621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.597621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.201453 (E_RNA)
where:
Base-Base interactions energy: -315.933
where: short stacking energy: -118.715
Base-Backbone interact. energy: -0.781
local terms energy: -152.486737
where:
bonds (distance) C4'-P energy: -33.750
bonds (distance) P-C4' energy: -30.222
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -20.271
tors. eta vs tors. theta energy: -37.792
Dist. restrs. and SS energy: 8.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 108
Temperature: 1.050000
Total energy: -457.119506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.119506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.035348 (E_RNA)
where:
Base-Base interactions energy: -302.468
where: short stacking energy: -128.722
Base-Backbone interact. energy: -1.778
local terms energy: -162.789324
where:
bonds (distance) C4'-P energy: -32.902
bonds (distance) P-C4' energy: -35.648
flat angles C4'-P-C4' energy: -35.807
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -42.813
Dist. restrs. and SS energy: 9.916 (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: 108
Temperature: 1.100000
Total energy: -437.830569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.830569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.124613 (E_RNA)
where:
Base-Base interactions energy: -295.250
where: short stacking energy: -124.450
Base-Backbone interact. energy: -0.829
local terms energy: -153.153978
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -30.911
flat angles C4'-P-C4' energy: -35.250
flat angles P-C4'-P energy: -25.247
tors. eta vs tors. theta energy: -37.341
Dist. restrs. and SS energy: 10.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.108 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 108
Temperature: 1.150000
Total energy: -369.609700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.609700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.218676 (E_RNA)
where:
Base-Base interactions energy: -244.771
where: short stacking energy: -94.115
Base-Backbone interact. energy: -0.637
local terms energy: -140.811262
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -32.653
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -29.685
Dist. restrs. and SS energy: 16.609 (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: 7
=====================================
Write number: 108
Temperature: 1.200000
Total energy: -202.637231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.637231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.955704 (E_RNA)
where:
Base-Base interactions energy: -94.436
where: short stacking energy: -52.469
Base-Backbone interact. energy: -0.515
local terms energy: -113.005038
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -31.369
flat angles C4'-P-C4' energy: -26.019
flat angles P-C4'-P energy: -22.226
tors. eta vs tors. theta energy: -7.788
Dist. restrs. and SS energy: 5.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 108
Temperature: 1.250000
Total energy: -306.445143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.445143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.868337 (E_RNA)
where:
Base-Base interactions energy: -189.200
where: short stacking energy: -89.850
Base-Backbone interact. energy: -0.343
local terms energy: -130.325868
where:
bonds (distance) C4'-P energy: -23.244
bonds (distance) P-C4' energy: -35.631
flat angles C4'-P-C4' energy: -27.354
flat angles P-C4'-P energy: -16.357
tors. eta vs tors. theta energy: -27.740
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: 9, replica: 2
=====================================
Write number: 108
Temperature: 1.300000
Total energy: -153.972481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.972481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.731018 (E_RNA)
where:
Base-Base interactions energy: -64.373
where: short stacking energy: -58.385
Base-Backbone interact. energy: 0.588
local terms energy: -101.946212
where:
bonds (distance) C4'-P energy: -33.749
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -22.035
flat angles P-C4'-P energy: -11.159
tors. eta vs tors. theta energy: -7.220
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: 10, replica: 6
=====================================
Write number: 108
Temperature: 1.350000
Total energy: -158.593742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.593742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.053364 (E_RNA)
where:
Base-Base interactions energy: -74.324
where: short stacking energy: -26.425
Base-Backbone interact. energy: 0.811
local terms energy: -94.540924
where:
bonds (distance) C4'-P energy: -24.470
bonds (distance) P-C4' energy: -27.681
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: 5.358
Dist. restrs. and SS energy: 9.460 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 109
Temperature: 0.900000
Total energy: -512.167204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.167204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.553028 (E_RNA)
where:
Base-Base interactions energy: -374.503
where: short stacking energy: -143.190
Base-Backbone interact. energy: -0.964
local terms energy: -151.085470
where:
bonds (distance) C4'-P energy: -31.404
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -34.087
flat angles P-C4'-P energy: -25.909
tors. eta vs tors. theta energy: -36.900
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: 2, replica: 4
=====================================
Write number: 109
Temperature: 0.950000
Total energy: -466.268200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.268200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.420672 (E_RNA)
where:
Base-Base interactions energy: -320.906
where: short stacking energy: -130.962
Base-Backbone interact. energy: -1.038
local terms energy: -153.476134
where:
bonds (distance) C4'-P energy: -31.358
bonds (distance) P-C4' energy: -33.788
flat angles C4'-P-C4' energy: -27.372
flat angles P-C4'-P energy: -24.375
tors. eta vs tors. theta energy: -36.583
Dist. restrs. and SS energy: 9.152 (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: 9
=====================================
Write number: 109
Temperature: 1.000000
Total energy: -466.518136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.518136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.448592 (E_RNA)
where:
Base-Base interactions energy: -315.459
where: short stacking energy: -135.860
Base-Backbone interact. energy: 0.766
local terms energy: -162.756310
where:
bonds (distance) C4'-P energy: -31.147
bonds (distance) P-C4' energy: -37.204
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -23.446
tors. eta vs tors. theta energy: -40.126
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: 5
=====================================
Write number: 109
Temperature: 1.050000
Total energy: -422.572463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.572463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.625904 (E_RNA)
where:
Base-Base interactions energy: -295.932
where: short stacking energy: -124.545
Base-Backbone interact. energy: -1.010
local terms energy: -137.174965
where:
bonds (distance) C4'-P energy: -27.019
bonds (distance) P-C4' energy: -23.250
flat angles C4'-P-C4' energy: -34.964
flat angles P-C4'-P energy: -18.461
tors. eta vs tors. theta energy: -33.481
Dist. restrs. and SS energy: 11.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 109
Temperature: 1.100000
Total energy: -442.242852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.242852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.022640 (E_RNA)
where:
Base-Base interactions energy: -274.603
where: short stacking energy: -133.478
Base-Backbone interact. energy: 0.137
local terms energy: -177.556361
where:
bonds (distance) C4'-P energy: -35.841
bonds (distance) P-C4' energy: -34.205
flat angles C4'-P-C4' energy: -33.930
flat angles P-C4'-P energy: -27.750
tors. eta vs tors. theta energy: -45.831
Dist. restrs. and SS energy: 9.780 (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: 3
=====================================
Write number: 109
Temperature: 1.150000
Total energy: -366.029679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.029679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.989049 (E_RNA)
where:
Base-Base interactions energy: -251.513
where: short stacking energy: -97.528
Base-Backbone interact. energy: -1.988
local terms energy: -126.488037
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -25.426
flat angles C4'-P-C4' energy: -30.713
flat angles P-C4'-P energy: -13.562
tors. eta vs tors. theta energy: -27.043
Dist. restrs. and SS energy: 13.959 (S_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: 109
Temperature: 1.200000
Total energy: -170.863082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.863082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.318421 (E_RNA)
where:
Base-Base interactions energy: -64.932
where: short stacking energy: -47.412
Base-Backbone interact. energy: 1.259
local terms energy: -115.645525
where:
bonds (distance) C4'-P energy: -29.461
bonds (distance) P-C4' energy: -36.792
flat angles C4'-P-C4' energy: -28.127
flat angles P-C4'-P energy: -14.323
tors. eta vs tors. theta energy: -6.942
Dist. restrs. and SS energy: 8.455 (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: 2
=====================================
Write number: 109
Temperature: 1.250000
Total energy: -160.308703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.308703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.222858 (E_RNA)
where:
Base-Base interactions energy: -76.096
where: short stacking energy: -34.772
Base-Backbone interact. energy: -1.655
local terms energy: -89.471817
where:
bonds (distance) C4'-P energy: -25.489
bonds (distance) P-C4' energy: -32.702
flat angles C4'-P-C4' energy: -23.872
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: 4.874
Dist. restrs. and SS energy: 6.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 109
Temperature: 1.300000
Total energy: -232.263445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.263445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.040967 (E_RNA)
where:
Base-Base interactions energy: -123.373
where: short stacking energy: -63.227
Base-Backbone interact. energy: 0.121
local terms energy: -129.789042
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -30.935
flat angles C4'-P-C4' energy: -32.747
flat angles P-C4'-P energy: -19.976
tors. eta vs tors. theta energy: -17.448
Dist. restrs. and SS energy: 20.778 (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: 6
=====================================
Write number: 109
Temperature: 1.350000
Total energy: -149.758314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.758314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.984011 (E_RNA)
where:
Base-Base interactions energy: -91.952
where: short stacking energy: -47.628
Base-Backbone interact. energy: 0.994
local terms energy: -74.026204
where:
bonds (distance) C4'-P energy: -17.503
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -20.519
flat angles P-C4'-P energy: -15.490
tors. eta vs tors. theta energy: 8.271
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: 1, replica: 10
=====================================
Write number: 110
Temperature: 0.900000
Total energy: -526.864887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.864887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.789374 (E_RNA)
where:
Base-Base interactions energy: -385.841
where: short stacking energy: -139.514
Base-Backbone interact. energy: -1.687
local terms energy: -157.261177
where:
bonds (distance) C4'-P energy: -29.783
bonds (distance) P-C4' energy: -30.733
flat angles C4'-P-C4' energy: -34.888
flat angles P-C4'-P energy: -28.459
tors. eta vs tors. theta energy: -33.398
Dist. restrs. and SS energy: 17.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 110
Temperature: 0.950000
Total energy: -424.754484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.754484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.303075 (E_RNA)
where:
Base-Base interactions energy: -286.352
where: short stacking energy: -116.883
Base-Backbone interact. energy: -0.787
local terms energy: -147.164697
where:
bonds (distance) C4'-P energy: -31.725
bonds (distance) P-C4' energy: -29.932
flat angles C4'-P-C4' energy: -36.096
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -24.245
Dist. restrs. and SS energy: 9.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 110
Temperature: 1.000000
Total energy: -483.438832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.438832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.217422 (E_RNA)
where:
Base-Base interactions energy: -329.540
where: short stacking energy: -139.503
Base-Backbone interact. energy: -0.884
local terms energy: -165.793166
where:
bonds (distance) C4'-P energy: -30.055
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -37.175
flat angles P-C4'-P energy: -25.601
tors. eta vs tors. theta energy: -41.788
Dist. restrs. and SS energy: 12.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 5
=====================================
Write number: 110
Temperature: 1.050000
Total energy: -441.096091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.096091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.568399 (E_RNA)
where:
Base-Base interactions energy: -308.783
where: short stacking energy: -120.811
Base-Backbone interact. energy: -1.030
local terms energy: -141.755934
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -26.814
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -35.463
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: 5, replica: 1
=====================================
Write number: 110
Temperature: 1.100000
Total energy: -401.527312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.527312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.441079 (E_RNA)
where:
Base-Base interactions energy: -266.687
where: short stacking energy: -116.569
Base-Backbone interact. energy: -0.827
local terms energy: -141.927216
where:
bonds (distance) C4'-P energy: -25.201
bonds (distance) P-C4' energy: -27.636
flat angles C4'-P-C4' energy: -39.463
flat angles P-C4'-P energy: -12.341
tors. eta vs tors. theta energy: -37.287
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: 6, replica: 3
=====================================
Write number: 110
Temperature: 1.150000
Total energy: -351.896464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.896464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.245493 (E_RNA)
where:
Base-Base interactions energy: -235.129
where: short stacking energy: -98.488
Base-Backbone interact. energy: -1.342
local terms energy: -127.774218
where:
bonds (distance) C4'-P energy: -26.286
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -10.433
tors. eta vs tors. theta energy: -31.246
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: 7, replica: 2
=====================================
Write number: 110
Temperature: 1.200000
Total energy: -184.952704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.952704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.841065 (E_RNA)
where:
Base-Base interactions energy: -100.828
where: short stacking energy: -48.744
Base-Backbone interact. energy: -0.469
local terms energy: -100.544030
where:
bonds (distance) C4'-P energy: -21.262
bonds (distance) P-C4' energy: -34.710
flat angles C4'-P-C4' energy: -35.218
flat angles P-C4'-P energy: -16.580
tors. eta vs tors. theta energy: 7.225
Dist. restrs. and SS energy: 16.888 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 110
Temperature: 1.250000
Total energy: -181.450767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.450767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.728600 (E_RNA)
where:
Base-Base interactions energy: -89.931
where: short stacking energy: -64.407
Base-Backbone interact. energy: 1.964
local terms energy: -106.761519
where:
bonds (distance) C4'-P energy: -27.122
bonds (distance) P-C4' energy: -30.194
flat angles C4'-P-C4' energy: -31.023
flat angles P-C4'-P energy: -15.938
tors. eta vs tors. theta energy: -2.484
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: 9, replica: 6
=====================================
Write number: 110
Temperature: 1.300000
Total energy: -192.376546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.376546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.875925 (E_RNA)
where:
Base-Base interactions energy: -100.573
where: short stacking energy: -70.119
Base-Backbone interact. energy: -0.221
local terms energy: -105.081436
where:
bonds (distance) C4'-P energy: -27.139
bonds (distance) P-C4' energy: -33.234
flat angles C4'-P-C4' energy: -26.220
flat angles P-C4'-P energy: -12.750
tors. eta vs tors. theta energy: -5.740
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: 10, replica: 8
=====================================
Write number: 110
Temperature: 1.350000
Total energy: -196.808074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.808074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.649744 (E_RNA)
where:
Base-Base interactions energy: -119.617
where: short stacking energy: -55.035
Base-Backbone interact. energy: -1.102
local terms energy: -96.930420
where:
bonds (distance) C4'-P energy: -24.401
bonds (distance) P-C4' energy: -30.709
flat angles C4'-P-C4' energy: -24.609
flat angles P-C4'-P energy: -6.185
tors. eta vs tors. theta energy: -11.026
Dist. restrs. and SS energy: 20.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 111
Temperature: 0.900000
Total energy: -520.818117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.818117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.820011 (E_RNA)
where:
Base-Base interactions energy: -373.372
where: short stacking energy: -131.210
Base-Backbone interact. energy: 1.182
local terms energy: -166.630245
where:
bonds (distance) C4'-P energy: -36.288
bonds (distance) P-C4' energy: -35.077
flat angles C4'-P-C4' energy: -33.486
flat angles P-C4'-P energy: -29.052
tors. eta vs tors. theta energy: -32.727
Dist. restrs. and SS energy: 18.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 111
Temperature: 0.950000
Total energy: -476.699438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.699438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.933386 (E_RNA)
where:
Base-Base interactions energy: -323.469
where: short stacking energy: -118.830
Base-Backbone interact. energy: 0.421
local terms energy: -163.885190
where:
bonds (distance) C4'-P energy: -28.813
bonds (distance) P-C4' energy: -39.689
flat angles C4'-P-C4' energy: -35.004
flat angles P-C4'-P energy: -23.236
tors. eta vs tors. theta energy: -37.144
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: 3, replica: 9
=====================================
Write number: 111
Temperature: 1.000000
Total energy: -457.491664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.491664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.345857 (E_RNA)
where:
Base-Base interactions energy: -326.479
where: short stacking energy: -130.166
Base-Backbone interact. energy: 0.423
local terms energy: -142.289953
where:
bonds (distance) C4'-P energy: -28.929
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -30.146
flat angles P-C4'-P energy: -18.277
tors. eta vs tors. theta energy: -35.714
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: 5
=====================================
Write number: 111
Temperature: 1.050000
Total energy: -417.463273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.463273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.944100 (E_RNA)
where:
Base-Base interactions energy: -279.051
where: short stacking energy: -117.710
Base-Backbone interact. energy: 2.087
local terms energy: -149.396228
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -40.053
flat angles C4'-P-C4' energy: -26.065
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -33.485
Dist. restrs. and SS energy: 7.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.417 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 111
Temperature: 1.100000
Total energy: -414.111854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.111854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.815532 (E_RNA)
where:
Base-Base interactions energy: -264.536
where: short stacking energy: -122.427
Base-Backbone interact. energy: -0.446
local terms energy: -158.834389
where:
bonds (distance) C4'-P energy: -29.916
bonds (distance) P-C4' energy: -29.157
flat angles C4'-P-C4' energy: -36.187
flat angles P-C4'-P energy: -23.989
tors. eta vs tors. theta energy: -39.585
Dist. restrs. and SS energy: 9.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 111
Temperature: 1.150000
Total energy: -365.450837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.450837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.946977 (E_RNA)
where:
Base-Base interactions energy: -228.020
where: short stacking energy: -87.159
Base-Backbone interact. energy: -0.314
local terms energy: -147.612549
where:
bonds (distance) C4'-P energy: -30.377
bonds (distance) P-C4' energy: -35.222
flat angles C4'-P-C4' energy: -34.170
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -25.928
Dist. restrs. and SS energy: 10.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 111
Temperature: 1.200000
Total energy: -198.836835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.836835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.657453 (E_RNA)
where:
Base-Base interactions energy: -108.436
where: short stacking energy: -59.136
Base-Backbone interact. energy: 0.825
local terms energy: -107.045669
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -26.834
flat angles C4'-P-C4' energy: -27.741
flat angles P-C4'-P energy: -17.805
tors. eta vs tors. theta energy: -8.035
Dist. restrs. and SS energy: 15.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 111
Temperature: 1.250000
Total energy: -201.021696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.021696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.894174 (E_RNA)
where:
Base-Base interactions energy: -87.142
where: short stacking energy: -50.547
Base-Backbone interact. energy: -0.958
local terms energy: -125.794246
where:
bonds (distance) C4'-P energy: -30.091
bonds (distance) P-C4' energy: -35.945
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -23.946
tors. eta vs tors. theta energy: -9.760
Dist. restrs. and SS energy: 12.872 (S_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: 111
Temperature: 1.300000
Total energy: -184.316309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.316309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.075649 (E_RNA)
where:
Base-Base interactions energy: -105.220
where: short stacking energy: -53.697
Base-Backbone interact. energy: -1.004
local terms energy: -91.851896
where:
bonds (distance) C4'-P energy: -20.581
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -22.371
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: 2.751
Dist. restrs. and SS energy: 13.759 (S_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: -182.901519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.901519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.736768 (E_RNA)
where:
Base-Base interactions energy: -97.431
where: short stacking energy: -59.679
Base-Backbone interact. energy: 1.209
local terms energy: -104.514887
where:
bonds (distance) C4'-P energy: -27.092
bonds (distance) P-C4' energy: -24.930
flat angles C4'-P-C4' energy: -30.439
flat angles P-C4'-P energy: -15.291
tors. eta vs tors. theta energy: -6.763
Dist. restrs. and SS energy: 17.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 112
Temperature: 0.900000
Total energy: -520.450294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.450294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.724535 (E_RNA)
where:
Base-Base interactions energy: -376.735
where: short stacking energy: -144.576
Base-Backbone interact. energy: -1.275
local terms energy: -162.714608
where:
bonds (distance) C4'-P energy: -33.589
bonds (distance) P-C4' energy: -32.611
flat angles C4'-P-C4' energy: -32.580
flat angles P-C4'-P energy: -27.092
tors. eta vs tors. theta energy: -36.843
Dist. restrs. and SS energy: 20.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 112
Temperature: 0.950000
Total energy: -490.007188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.007188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.148188 (E_RNA)
where:
Base-Base interactions energy: -320.904
where: short stacking energy: -137.063
Base-Backbone interact. energy: -2.754
local terms energy: -175.489903
where:
bonds (distance) C4'-P energy: -30.125
bonds (distance) P-C4' energy: -40.052
flat angles C4'-P-C4' energy: -31.825
flat angles P-C4'-P energy: -28.170
tors. eta vs tors. theta energy: -45.317
Dist. restrs. and SS energy: 9.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 112
Temperature: 1.000000
Total energy: -466.260791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.260791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.519821 (E_RNA)
where:
Base-Base interactions energy: -314.832
where: short stacking energy: -129.102
Base-Backbone interact. energy: -1.248
local terms energy: -164.439905
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -32.605
flat angles C4'-P-C4' energy: -35.207
flat angles P-C4'-P energy: -26.621
tors. eta vs tors. theta energy: -40.653
Dist. restrs. and SS energy: 14.259 (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: 5
=====================================
Write number: 112
Temperature: 1.050000
Total energy: -401.740853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.740853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.560973 (E_RNA)
where:
Base-Base interactions energy: -259.659
where: short stacking energy: -126.883
Base-Backbone interact. energy: -0.810
local terms energy: -153.091703
where:
bonds (distance) C4'-P energy: -32.393
bonds (distance) P-C4' energy: -30.298
flat angles C4'-P-C4' energy: -33.848
flat angles P-C4'-P energy: -18.781
tors. eta vs tors. theta energy: -37.771
Dist. restrs. and SS energy: 11.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 112
Temperature: 1.100000
Total energy: -418.491625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.491625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.817580 (E_RNA)
where:
Base-Base interactions energy: -275.738
where: short stacking energy: -122.195
Base-Backbone interact. energy: -1.005
local terms energy: -155.074557
where:
bonds (distance) C4'-P energy: -30.121
bonds (distance) P-C4' energy: -30.997
flat angles C4'-P-C4' energy: -31.873
flat angles P-C4'-P energy: -23.285
tors. eta vs tors. theta energy: -38.799
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: 6, replica: 3
=====================================
Write number: 112
Temperature: 1.150000
Total energy: -369.413475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.413475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.741922 (E_RNA)
where:
Base-Base interactions energy: -243.618
where: short stacking energy: -97.390
Base-Backbone interact. energy: -0.641
local terms energy: -139.482513
where:
bonds (distance) C4'-P energy: -27.292
bonds (distance) P-C4' energy: -26.920
flat angles C4'-P-C4' energy: -34.355
flat angles P-C4'-P energy: -22.603
tors. eta vs tors. theta energy: -28.313
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: 6
=====================================
Write number: 112
Temperature: 1.200000
Total energy: -221.897987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.897987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.659162 (E_RNA)
where:
Base-Base interactions energy: -125.298
where: short stacking energy: -58.666
Base-Backbone interact. energy: -0.336
local terms energy: -110.025034
where:
bonds (distance) C4'-P energy: -29.457
bonds (distance) P-C4' energy: -27.080
flat angles C4'-P-C4' energy: -27.442
flat angles P-C4'-P energy: -14.913
tors. eta vs tors. theta energy: -11.133
Dist. restrs. and SS energy: 13.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 112
Temperature: 1.250000
Total energy: -160.593250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.593250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.311209 (E_RNA)
where:
Base-Base interactions energy: -85.089
where: short stacking energy: -50.929
Base-Backbone interact. energy: -1.216
local terms energy: -91.005987
where:
bonds (distance) C4'-P energy: -25.736
bonds (distance) P-C4' energy: -30.550
flat angles C4'-P-C4' energy: -26.425
flat angles P-C4'-P energy: -9.426
tors. eta vs tors. theta energy: 1.130
Dist. restrs. and SS energy: 16.718 (S_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: 112
Temperature: 1.300000
Total energy: -169.564915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.564915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.031791 (E_RNA)
where:
Base-Base interactions energy: -69.565
where: short stacking energy: -36.162
Base-Backbone interact. energy: -1.959
local terms energy: -115.508562
where:
bonds (distance) C4'-P energy: -17.233
bonds (distance) P-C4' energy: -37.919
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -18.200
tors. eta vs tors. theta energy: -6.475
Dist. restrs. and SS energy: 17.467 (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: 8
=====================================
Write number: 112
Temperature: 1.350000
Total energy: -170.708397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.708397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.533620 (E_RNA)
where:
Base-Base interactions energy: -67.679
where: short stacking energy: -39.401
Base-Backbone interact. energy: -1.499
local terms energy: -114.355034
where:
bonds (distance) C4'-P energy: -28.807
bonds (distance) P-C4' energy: -34.455
flat angles C4'-P-C4' energy: -30.672
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -3.085
Dist. restrs. and SS energy: 12.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 113
Temperature: 0.900000
Total energy: -533.576387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.576387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.816394 (E_RNA)
where:
Base-Base interactions energy: -377.145
where: short stacking energy: -139.807
Base-Backbone interact. energy: -2.288
local terms energy: -173.383821
where:
bonds (distance) C4'-P energy: -36.110
bonds (distance) P-C4' energy: -36.758
flat angles C4'-P-C4' energy: -34.619
flat angles P-C4'-P energy: -27.171
tors. eta vs tors. theta energy: -38.726
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: 2, replica: 9
=====================================
Write number: 113
Temperature: 0.950000
Total energy: -483.452048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.452048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.520758 (E_RNA)
where:
Base-Base interactions energy: -344.766
where: short stacking energy: -129.350
Base-Backbone interact. energy: -1.327
local terms energy: -149.427791
where:
bonds (distance) C4'-P energy: -35.003
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -36.495
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: 3, replica: 4
=====================================
Write number: 113
Temperature: 1.000000
Total energy: -466.197095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.197095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.330552 (E_RNA)
where:
Base-Base interactions energy: -323.440
where: short stacking energy: -133.641
Base-Backbone interact. energy: -1.884
local terms energy: -158.006159
where:
bonds (distance) C4'-P energy: -33.366
bonds (distance) P-C4' energy: -30.314
flat angles C4'-P-C4' energy: -36.598
flat angles P-C4'-P energy: -19.946
tors. eta vs tors. theta energy: -37.782
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: 4, replica: 1
=====================================
Write number: 113
Temperature: 1.050000
Total energy: -447.120211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.120211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.739509 (E_RNA)
where:
Base-Base interactions energy: -289.717
where: short stacking energy: -137.152
Base-Backbone interact. energy: 1.590
local terms energy: -171.419748
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -40.404
flat angles P-C4'-P energy: -24.554
tors. eta vs tors. theta energy: -41.791
Dist. restrs. and SS energy: 11.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.807 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 113
Temperature: 1.100000
Total energy: -392.752692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.752692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.361006 (E_RNA)
where:
Base-Base interactions energy: -251.995
where: short stacking energy: -106.417
Base-Backbone interact. energy: -0.025
local terms energy: -150.341081
where:
bonds (distance) C4'-P energy: -25.968
bonds (distance) P-C4' energy: -36.197
flat angles C4'-P-C4' energy: -31.305
flat angles P-C4'-P energy: -24.212
tors. eta vs tors. theta energy: -32.659
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: 6, replica: 3
=====================================
Write number: 113
Temperature: 1.150000
Total energy: -399.119975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.119975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.600471 (E_RNA)
where:
Base-Base interactions energy: -253.002
where: short stacking energy: -99.430
Base-Backbone interact. energy: -0.264
local terms energy: -156.334311
where:
bonds (distance) C4'-P energy: -32.973
bonds (distance) P-C4' energy: -31.966
flat angles C4'-P-C4' energy: -34.517
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -31.942
Dist. restrs. and SS energy: 10.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 113
Temperature: 1.200000
Total energy: -200.030990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.030990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.236827 (E_RNA)
where:
Base-Base interactions energy: -118.867
where: short stacking energy: -47.330
Base-Backbone interact. energy: -0.853
local terms energy: -94.119492
where:
bonds (distance) C4'-P energy: -31.685
bonds (distance) P-C4' energy: -36.000
flat angles C4'-P-C4' energy: -19.586
flat angles P-C4'-P energy: -9.926
tors. eta vs tors. theta energy: 3.078
Dist. restrs. and SS energy: 13.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 113
Temperature: 1.250000
Total energy: -185.090726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.090726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.385935 (E_RNA)
where:
Base-Base interactions energy: -83.795
where: short stacking energy: -57.756
Base-Backbone interact. energy: -0.478
local terms energy: -122.112260
where:
bonds (distance) C4'-P energy: -32.446
bonds (distance) P-C4' energy: -26.035
flat angles C4'-P-C4' energy: -34.323
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -6.324
Dist. restrs. and SS energy: 21.295 (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: 7
=====================================
Write number: 113
Temperature: 1.300000
Total energy: -171.611665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.611665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.619546 (E_RNA)
where:
Base-Base interactions energy: -81.008
where: short stacking energy: -49.650
Base-Backbone interact. energy: -0.628
local terms energy: -109.983965
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -31.742
flat angles C4'-P-C4' energy: -31.879
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -0.297
Dist. restrs. and SS energy: 20.008 (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: 113
Temperature: 1.350000
Total energy: -151.311593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.311593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.336212 (E_RNA)
where:
Base-Base interactions energy: -87.927
where: short stacking energy: -35.096
Base-Backbone interact. energy: -0.972
local terms energy: -79.437407
where:
bonds (distance) C4'-P energy: -23.476
bonds (distance) P-C4' energy: -35.212
flat angles C4'-P-C4' energy: -16.141
flat angles P-C4'-P energy: -11.780
tors. eta vs tors. theta energy: 7.171
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: 1, replica: 10
=====================================
Write number: 114
Temperature: 0.900000
Total energy: -524.194321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.194321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.360319 (E_RNA)
where:
Base-Base interactions energy: -387.090
where: short stacking energy: -134.324
Base-Backbone interact. energy: -0.031
local terms energy: -155.239812
where:
bonds (distance) C4'-P energy: -33.231
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -31.822
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: -37.791
Dist. restrs. and SS energy: 18.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 114
Temperature: 0.950000
Total energy: -480.063751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.063751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.615689 (E_RNA)
where:
Base-Base interactions energy: -347.823
where: short stacking energy: -140.221
Base-Backbone interact. energy: -1.068
local terms energy: -144.725373
where:
bonds (distance) C4'-P energy: -26.087
bonds (distance) P-C4' energy: -30.237
flat angles C4'-P-C4' energy: -32.458
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: -36.298
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: 3, replica: 4
=====================================
Write number: 114
Temperature: 1.000000
Total energy: -442.295766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.295766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.930202 (E_RNA)
where:
Base-Base interactions energy: -304.600
where: short stacking energy: -131.225
Base-Backbone interact. energy: 0.037
local terms energy: -149.366952
where:
bonds (distance) C4'-P energy: -26.080
bonds (distance) P-C4' energy: -37.139
flat angles C4'-P-C4' energy: -31.359
flat angles P-C4'-P energy: -25.203
tors. eta vs tors. theta energy: -29.586
Dist. restrs. and SS energy: 11.634 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 114
Temperature: 1.050000
Total energy: -436.190934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.190934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.445008 (E_RNA)
where:
Base-Base interactions energy: -300.321
where: short stacking energy: -140.404
Base-Backbone interact. energy: 0.223
local terms energy: -146.732179
where:
bonds (distance) C4'-P energy: -18.811
bonds (distance) P-C4' energy: -39.694
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -43.252
Dist. restrs. and SS energy: 10.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 114
Temperature: 1.100000
Total energy: -386.186008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.186008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.476944 (E_RNA)
where:
Base-Base interactions energy: -256.232
where: short stacking energy: -117.649
Base-Backbone interact. energy: -0.499
local terms energy: -147.124106
where:
bonds (distance) C4'-P energy: -27.491
bonds (distance) P-C4' energy: -26.330
flat angles C4'-P-C4' energy: -33.092
flat angles P-C4'-P energy: -25.093
tors. eta vs tors. theta energy: -35.118
Dist. restrs. and SS energy: 15.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.377 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 114
Temperature: 1.150000
Total energy: -369.559631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.559631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.654875 (E_RNA)
where:
Base-Base interactions energy: -257.491
where: short stacking energy: -94.896
Base-Backbone interact. energy: -0.527
local terms energy: -122.636639
where:
bonds (distance) C4'-P energy: -26.854
bonds (distance) P-C4' energy: -28.125
flat angles C4'-P-C4' energy: -22.671
flat angles P-C4'-P energy: -16.962
tors. eta vs tors. theta energy: -28.025
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: 7, replica: 2
=====================================
Write number: 114
Temperature: 1.200000
Total energy: -218.190702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.190702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.440336 (E_RNA)
where:
Base-Base interactions energy: -141.903
where: short stacking energy: -64.924
Base-Backbone interact. energy: 0.641
local terms energy: -92.178313
where:
bonds (distance) C4'-P energy: -25.337
bonds (distance) P-C4' energy: -34.544
flat angles C4'-P-C4' energy: -19.394
flat angles P-C4'-P energy: -5.219
tors. eta vs tors. theta energy: -7.686
Dist. restrs. and SS energy: 15.250 (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: 6
=====================================
Write number: 114
Temperature: 1.250000
Total energy: -261.819104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.819104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.004980 (E_RNA)
where:
Base-Base interactions energy: -171.518
where: short stacking energy: -74.657
Base-Backbone interact. energy: 1.496
local terms energy: -115.983537
where:
bonds (distance) C4'-P energy: -27.653
bonds (distance) P-C4' energy: -34.125
flat angles C4'-P-C4' energy: -25.570
flat angles P-C4'-P energy: -16.933
tors. eta vs tors. theta energy: -11.702
Dist. restrs. and SS energy: 24.186 (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: 8
=====================================
Write number: 114
Temperature: 1.300000
Total energy: -165.914292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.914292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.260710 (E_RNA)
where:
Base-Base interactions energy: -78.152
where: short stacking energy: -46.307
Base-Backbone interact. energy: -0.302
local terms energy: -102.806688
where:
bonds (distance) C4'-P energy: -27.697
bonds (distance) P-C4' energy: -39.841
flat angles C4'-P-C4' energy: -14.520
flat angles P-C4'-P energy: -15.190
tors. eta vs tors. theta energy: -5.560
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: 10, replica: 7
=====================================
Write number: 114
Temperature: 1.350000
Total energy: -179.887034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.887034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.039001 (E_RNA)
where:
Base-Base interactions energy: -99.548
where: short stacking energy: -27.770
Base-Backbone interact. energy: -0.819
local terms energy: -95.671670
where:
bonds (distance) C4'-P energy: -23.853
bonds (distance) P-C4' energy: -34.948
flat angles C4'-P-C4' energy: -22.872
flat angles P-C4'-P energy: -11.922
tors. eta vs tors. theta energy: -2.077
Dist. restrs. and SS energy: 16.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 115
Temperature: 0.900000
Total energy: -529.561456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.561456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.423750 (E_RNA)
where:
Base-Base interactions energy: -379.514
where: short stacking energy: -150.514
Base-Backbone interact. energy: 1.004
local terms energy: -166.914323
where:
bonds (distance) C4'-P energy: -31.431
bonds (distance) P-C4' energy: -39.953
flat angles C4'-P-C4' energy: -35.571
flat angles P-C4'-P energy: -21.400
tors. eta vs tors. theta energy: -38.559
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: 2, replica: 9
=====================================
Write number: 115
Temperature: 0.950000
Total energy: -496.524800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.524800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.868919 (E_RNA)
where:
Base-Base interactions energy: -343.679
where: short stacking energy: -138.817
Base-Backbone interact. energy: -1.157
local terms energy: -162.032213
where:
bonds (distance) C4'-P energy: -36.508
bonds (distance) P-C4' energy: -29.043
flat angles C4'-P-C4' energy: -34.556
flat angles P-C4'-P energy: -25.481
tors. eta vs tors. theta energy: -36.445
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: 3, replica: 4
=====================================
Write number: 115
Temperature: 1.000000
Total energy: -459.697162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.697162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.912588 (E_RNA)
where:
Base-Base interactions energy: -330.509
where: short stacking energy: -131.829
Base-Backbone interact. energy: -0.501
local terms energy: -138.902349
where:
bonds (distance) C4'-P energy: -26.805
bonds (distance) P-C4' energy: -29.001
flat angles C4'-P-C4' energy: -29.879
flat angles P-C4'-P energy: -25.316
tors. eta vs tors. theta energy: -27.902
Dist. restrs. and SS energy: 10.215 (S_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: 115
Temperature: 1.050000
Total energy: -459.540526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.540526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.962647 (E_RNA)
where:
Base-Base interactions energy: -308.773
where: short stacking energy: -134.210
Base-Backbone interact. energy: -0.912
local terms energy: -162.277197
where:
bonds (distance) C4'-P energy: -26.206
bonds (distance) P-C4' energy: -36.344
flat angles C4'-P-C4' energy: -33.489
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -44.212
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: 5
=====================================
Write number: 115
Temperature: 1.100000
Total energy: -367.200769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.200769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.859329 (E_RNA)
where:
Base-Base interactions energy: -227.911
where: short stacking energy: -111.018
Base-Backbone interact. energy: -0.617
local terms energy: -146.330957
where:
bonds (distance) C4'-P energy: -27.632
bonds (distance) P-C4' energy: -24.983
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -23.768
tors. eta vs tors. theta energy: -36.846
Dist. restrs. and SS energy: 7.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 115
Temperature: 1.150000
Total energy: -387.327007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.327007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.620513 (E_RNA)
where:
Base-Base interactions energy: -258.581
where: short stacking energy: -111.905
Base-Backbone interact. energy: -0.810
local terms energy: -140.229946
where:
bonds (distance) C4'-P energy: -25.929
bonds (distance) P-C4' energy: -33.576
flat angles C4'-P-C4' energy: -29.409
flat angles P-C4'-P energy: -26.534
tors. eta vs tors. theta energy: -24.782
Dist. restrs. and SS energy: 12.294 (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: 2
=====================================
Write number: 115
Temperature: 1.200000
Total energy: -249.829667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.829667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.418132 (E_RNA)
where:
Base-Base interactions energy: -162.900
where: short stacking energy: -69.321
Base-Backbone interact. energy: 1.585
local terms energy: -101.103304
where:
bonds (distance) C4'-P energy: -23.545
bonds (distance) P-C4' energy: -22.540
flat angles C4'-P-C4' energy: -35.254
flat angles P-C4'-P energy: -12.190
tors. eta vs tors. theta energy: -7.574
Dist. restrs. and SS energy: 12.588 (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: 6
=====================================
Write number: 115
Temperature: 1.250000
Total energy: -220.716255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.716255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.867967 (E_RNA)
where:
Base-Base interactions energy: -115.538
where: short stacking energy: -53.535
Base-Backbone interact. energy: -1.100
local terms energy: -124.230151
where:
bonds (distance) C4'-P energy: -28.308
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -25.857
flat angles P-C4'-P energy: -24.236
tors. eta vs tors. theta energy: -13.129
Dist. restrs. and SS energy: 20.152 (S_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: 115
Temperature: 1.300000
Total energy: -138.208951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.208951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.825376 (E_RNA)
where:
Base-Base interactions energy: -59.555
where: short stacking energy: -37.479
Base-Backbone interact. energy: -0.498
local terms energy: -91.771739
where:
bonds (distance) C4'-P energy: -30.173
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -23.360
flat angles P-C4'-P energy: -9.228
tors. eta vs tors. theta energy: 2.477
Dist. restrs. and SS energy: 13.616 (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: 7
=====================================
Write number: 115
Temperature: 1.350000
Total energy: -215.511512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.511512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.556875 (E_RNA)
where:
Base-Base interactions energy: -126.877
where: short stacking energy: -61.982
Base-Backbone interact. energy: -0.922
local terms energy: -101.758153
where:
bonds (distance) C4'-P energy: -21.138
bonds (distance) P-C4' energy: -23.067
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -19.098
tors. eta vs tors. theta energy: -9.867
Dist. restrs. and SS energy: 14.045 (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: 10
=====================================
Write number: 116
Temperature: 0.900000
Total energy: -508.964175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.964175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.665767 (E_RNA)
where:
Base-Base interactions energy: -368.338
where: short stacking energy: -145.788
Base-Backbone interact. energy: -0.190
local terms energy: -163.138352
where:
bonds (distance) C4'-P energy: -33.584
bonds (distance) P-C4' energy: -36.994
flat angles C4'-P-C4' energy: -34.133
flat angles P-C4'-P energy: -21.988
tors. eta vs tors. theta energy: -36.439
Dist. restrs. and SS energy: 22.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 116
Temperature: 0.950000
Total energy: -479.139216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.139216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.245567 (E_RNA)
where:
Base-Base interactions energy: -325.455
where: short stacking energy: -133.505
Base-Backbone interact. energy: -2.338
local terms energy: -163.452953
where:
bonds (distance) C4'-P energy: -33.405
bonds (distance) P-C4' energy: -29.178
flat angles C4'-P-C4' energy: -37.668
flat angles P-C4'-P energy: -27.470
tors. eta vs tors. theta energy: -35.733
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: 3, replica: 1
=====================================
Write number: 116
Temperature: 1.000000
Total energy: -474.170696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.170696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.932796 (E_RNA)
where:
Base-Base interactions energy: -330.033
where: short stacking energy: -143.997
Base-Backbone interact. energy: -0.737
local terms energy: -155.162449
where:
bonds (distance) C4'-P energy: -32.569
bonds (distance) P-C4' energy: -30.755
flat angles C4'-P-C4' energy: -34.119
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: -41.514
Dist. restrs. and SS energy: 11.762 (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: 4
=====================================
Write number: 116
Temperature: 1.050000
Total energy: -430.480657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.480657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.621732 (E_RNA)
where:
Base-Base interactions energy: -283.141
where: short stacking energy: -115.501
Base-Backbone interact. energy: -1.952
local terms energy: -156.529017
where:
bonds (distance) C4'-P energy: -34.222
bonds (distance) P-C4' energy: -27.267
flat angles C4'-P-C4' energy: -38.120
flat angles P-C4'-P energy: -21.623
tors. eta vs tors. theta energy: -35.296
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: 5, replica: 3
=====================================
Write number: 116
Temperature: 1.100000
Total energy: -393.915454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.915454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.375437 (E_RNA)
where:
Base-Base interactions energy: -260.103
where: short stacking energy: -119.595
Base-Backbone interact. energy: 0.993
local terms energy: -149.264883
where:
bonds (distance) C4'-P energy: -23.296
bonds (distance) P-C4' energy: -37.524
flat angles C4'-P-C4' energy: -32.507
flat angles P-C4'-P energy: -22.184
tors. eta vs tors. theta energy: -33.754
Dist. restrs. and SS energy: 14.460 (S_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: 116
Temperature: 1.150000
Total energy: -387.313332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.313332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.846799 (E_RNA)
where:
Base-Base interactions energy: -255.908
where: short stacking energy: -119.288
Base-Backbone interact. energy: -0.310
local terms energy: -141.629001
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -31.550
flat angles P-C4'-P energy: -21.249
tors. eta vs tors. theta energy: -34.591
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: 7, replica: 2
=====================================
Write number: 116
Temperature: 1.200000
Total energy: -270.756554 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.756554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.398095 (E_RNA)
where:
Base-Base interactions energy: -168.564
where: short stacking energy: -77.621
Base-Backbone interact. energy: -0.622
local terms energy: -116.211881
where:
bonds (distance) C4'-P energy: -28.078
bonds (distance) P-C4' energy: -33.263
flat angles C4'-P-C4' energy: -22.297
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -15.791
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: 8, replica: 6
=====================================
Write number: 116
Temperature: 1.250000
Total energy: -192.744837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.744837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.201257 (E_RNA)
where:
Base-Base interactions energy: -113.408
where: short stacking energy: -56.890
Base-Backbone interact. energy: -0.374
local terms energy: -96.419078
where:
bonds (distance) C4'-P energy: -27.202
bonds (distance) P-C4' energy: -22.870
flat angles C4'-P-C4' energy: -33.617
flat angles P-C4'-P energy: -9.296
tors. eta vs tors. theta energy: -3.433
Dist. restrs. and SS energy: 17.456 (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: 116
Temperature: 1.300000
Total energy: -233.684093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.684093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.471588 (E_RNA)
where:
Base-Base interactions energy: -124.357
where: short stacking energy: -61.782
Base-Backbone interact. energy: -0.355
local terms energy: -128.759787
where:
bonds (distance) C4'-P energy: -26.522
bonds (distance) P-C4' energy: -35.927
flat angles C4'-P-C4' energy: -30.820
flat angles P-C4'-P energy: -24.976
tors. eta vs tors. theta energy: -10.515
Dist. restrs. and SS energy: 19.787 (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: 8
=====================================
Write number: 116
Temperature: 1.350000
Total energy: -143.378640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.378640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.023925 (E_RNA)
where:
Base-Base interactions energy: -74.299
where: short stacking energy: -59.818
Base-Backbone interact. energy: 0.102
local terms energy: -90.827451
where:
bonds (distance) C4'-P energy: -29.854
bonds (distance) P-C4' energy: -32.768
flat angles C4'-P-C4' energy: -21.643
flat angles P-C4'-P energy: -9.638
tors. eta vs tors. theta energy: 3.076
Dist. restrs. and SS energy: 21.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 117
Temperature: 0.900000
Total energy: -514.749577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.749577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.998795 (E_RNA)
where:
Base-Base interactions energy: -375.158
where: short stacking energy: -129.923
Base-Backbone interact. energy: -2.301
local terms energy: -153.539216
where:
bonds (distance) C4'-P energy: -34.106
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -34.654
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -32.144
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: 2, replica: 9
=====================================
Write number: 117
Temperature: 0.950000
Total energy: -485.487476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.487476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.816889 (E_RNA)
where:
Base-Base interactions energy: -341.522
where: short stacking energy: -136.804
Base-Backbone interact. energy: -0.201
local terms energy: -158.093927
where:
bonds (distance) C4'-P energy: -34.854
bonds (distance) P-C4' energy: -35.579
flat angles C4'-P-C4' energy: -35.353
flat angles P-C4'-P energy: -17.672
tors. eta vs tors. theta energy: -34.636
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: 3, replica: 1
=====================================
Write number: 117
Temperature: 1.000000
Total energy: -461.297095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.297095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.688978 (E_RNA)
where:
Base-Base interactions energy: -309.317
where: short stacking energy: -142.082
Base-Backbone interact. energy: -1.048
local terms energy: -161.677623
where:
bonds (distance) C4'-P energy: -26.104
bonds (distance) P-C4' energy: -30.168
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -22.904
tors. eta vs tors. theta energy: -48.655
Dist. restrs. and SS energy: 10.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 117
Temperature: 1.050000
Total energy: -405.168526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.168526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.687999 (E_RNA)
where:
Base-Base interactions energy: -272.900
where: short stacking energy: -106.434
Base-Backbone interact. energy: -1.727
local terms energy: -145.709254
where:
bonds (distance) C4'-P energy: -34.762
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -25.910
tors. eta vs tors. theta energy: -23.291
Dist. restrs. and SS energy: 14.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 117
Temperature: 1.100000
Total energy: -390.482575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.482575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.706562 (E_RNA)
where:
Base-Base interactions energy: -252.252
where: short stacking energy: -113.669
Base-Backbone interact. energy: -1.598
local terms energy: -144.856828
where:
bonds (distance) C4'-P energy: -32.059
bonds (distance) P-C4' energy: -37.885
flat angles C4'-P-C4' energy: -27.967
flat angles P-C4'-P energy: -10.625
tors. eta vs tors. theta energy: -36.322
Dist. restrs. and SS energy: 8.224 (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: 117
Temperature: 1.150000
Total energy: -405.684440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.684440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.325481 (E_RNA)
where:
Base-Base interactions energy: -264.198
where: short stacking energy: -119.102
Base-Backbone interact. energy: -0.042
local terms energy: -151.085720
where:
bonds (distance) C4'-P energy: -23.062
bonds (distance) P-C4' energy: -36.869
flat angles C4'-P-C4' energy: -32.849
flat angles P-C4'-P energy: -22.862
tors. eta vs tors. theta energy: -35.443
Dist. restrs. and SS energy: 9.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 117
Temperature: 1.200000
Total energy: -240.097692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.097692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.285919 (E_RNA)
where:
Base-Base interactions energy: -150.147
where: short stacking energy: -51.562
Base-Backbone interact. energy: 1.989
local terms energy: -105.127395
where:
bonds (distance) C4'-P energy: -18.611
bonds (distance) P-C4' energy: -30.278
flat angles C4'-P-C4' energy: -21.752
flat angles P-C4'-P energy: -23.002
tors. eta vs tors. theta energy: -11.486
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: 8, replica: 6
=====================================
Write number: 117
Temperature: 1.250000
Total energy: -170.190825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.190825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.589824 (E_RNA)
where:
Base-Base interactions energy: -104.282
where: short stacking energy: -57.360
Base-Backbone interact. energy: 3.590
local terms energy: -84.897975
where:
bonds (distance) C4'-P energy: -26.652
bonds (distance) P-C4' energy: -20.255
flat angles C4'-P-C4' energy: -15.995
flat angles P-C4'-P energy: -15.101
tors. eta vs tors. theta energy: -6.895
Dist. restrs. and SS energy: 15.399 (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: 7
=====================================
Write number: 117
Temperature: 1.300000
Total energy: -192.125493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.125493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.173630 (E_RNA)
where:
Base-Base interactions energy: -92.131
where: short stacking energy: -51.624
Base-Backbone interact. energy: -0.757
local terms energy: -113.285272
where:
bonds (distance) C4'-P energy: -29.482
bonds (distance) P-C4' energy: -35.027
flat angles C4'-P-C4' energy: -22.613
flat angles P-C4'-P energy: -21.904
tors. eta vs tors. theta energy: -4.259
Dist. restrs. and SS energy: 14.048 (S_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: 117
Temperature: 1.350000
Total energy: -128.809893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.809893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.525005 (E_RNA)
where:
Base-Base interactions energy: -56.860
where: short stacking energy: -38.898
Base-Backbone interact. energy: -0.492
local terms energy: -94.890746
where:
bonds (distance) C4'-P energy: -23.348
bonds (distance) P-C4' energy: -38.703
flat angles C4'-P-C4' energy: -15.889
flat angles P-C4'-P energy: -19.341
tors. eta vs tors. theta energy: 2.389
Dist. restrs. and SS energy: 19.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.717 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 118
Temperature: 0.900000
Total energy: -529.786612 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.786612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.184578 (E_RNA)
where:
Base-Base interactions energy: -391.542
where: short stacking energy: -138.855
Base-Backbone interact. energy: -0.545
local terms energy: -155.097111
where:
bonds (distance) C4'-P energy: -30.727
bonds (distance) P-C4' energy: -30.000
flat angles C4'-P-C4' energy: -36.145
flat angles P-C4'-P energy: -25.743
tors. eta vs tors. theta energy: -32.482
Dist. restrs. and SS energy: 17.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 118
Temperature: 0.950000
Total energy: -494.604909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.604909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.946946 (E_RNA)
where:
Base-Base interactions energy: -338.488
where: short stacking energy: -144.508
Base-Backbone interact. energy: -0.765
local terms energy: -164.693326
where:
bonds (distance) C4'-P energy: -35.611
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -33.589
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -40.892
Dist. restrs. and SS energy: 9.342 (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: 1
=====================================
Write number: 118
Temperature: 1.000000
Total energy: -461.127577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.127577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.562066 (E_RNA)
where:
Base-Base interactions energy: -302.655
where: short stacking energy: -134.893
Base-Backbone interact. energy: -0.776
local terms energy: -170.630682
where:
bonds (distance) C4'-P energy: -30.480
bonds (distance) P-C4' energy: -37.174
flat angles C4'-P-C4' energy: -35.418
flat angles P-C4'-P energy: -26.857
tors. eta vs tors. theta energy: -40.701
Dist. restrs. and SS energy: 11.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 118
Temperature: 1.050000
Total energy: -421.705685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.705685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.930194 (E_RNA)
where:
Base-Base interactions energy: -288.013
where: short stacking energy: -116.919
Base-Backbone interact. energy: -1.182
local terms energy: -146.735113
where:
bonds (distance) C4'-P energy: -28.557
bonds (distance) P-C4' energy: -30.965
flat angles C4'-P-C4' energy: -32.208
flat angles P-C4'-P energy: -22.825
tors. eta vs tors. theta energy: -32.181
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: 5, replica: 4
=====================================
Write number: 118
Temperature: 1.100000
Total energy: -393.761593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.761593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.858192 (E_RNA)
where:
Base-Base interactions energy: -260.325
where: short stacking energy: -108.109
Base-Backbone interact. energy: -1.122
local terms energy: -146.411148
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -33.595
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -24.161
tors. eta vs tors. theta energy: -22.809
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: 6, replica: 5
=====================================
Write number: 118
Temperature: 1.150000
Total energy: -360.553674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.553674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.854301 (E_RNA)
where:
Base-Base interactions energy: -238.569
where: short stacking energy: -112.850
Base-Backbone interact. energy: 2.125
local terms energy: -138.410763
where:
bonds (distance) C4'-P energy: -32.128
bonds (distance) P-C4' energy: -27.096
flat angles C4'-P-C4' energy: -27.192
flat angles P-C4'-P energy: -24.349
tors. eta vs tors. theta energy: -27.646
Dist. restrs. and SS energy: 14.301 (S_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: 118
Temperature: 1.200000
Total energy: -242.369436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.369436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.201116 (E_RNA)
where:
Base-Base interactions energy: -135.358
where: short stacking energy: -69.744
Base-Backbone interact. energy: -1.343
local terms energy: -115.499896
where:
bonds (distance) C4'-P energy: -27.161
bonds (distance) P-C4' energy: -29.973
flat angles C4'-P-C4' energy: -30.703
flat angles P-C4'-P energy: -27.306
tors. eta vs tors. theta energy: -0.356
Dist. restrs. and SS energy: 9.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 118
Temperature: 1.250000
Total energy: -225.239999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.239999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.502233 (E_RNA)
where:
Base-Base interactions energy: -130.055
where: short stacking energy: -77.465
Base-Backbone interact. energy: -1.908
local terms energy: -111.539066
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -31.721
flat angles C4'-P-C4' energy: -22.274
flat angles P-C4'-P energy: -14.760
tors. eta vs tors. theta energy: -16.489
Dist. restrs. and SS energy: 18.262 (S_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: 118
Temperature: 1.300000
Total energy: -190.276530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.276530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.614786 (E_RNA)
where:
Base-Base interactions energy: -117.207
where: short stacking energy: -60.506
Base-Backbone interact. energy: -2.267
local terms energy: -87.140715
where:
bonds (distance) C4'-P energy: -30.107
bonds (distance) P-C4' energy: -23.299
flat angles C4'-P-C4' energy: -15.798
flat angles P-C4'-P energy: -16.435
tors. eta vs tors. theta energy: -1.501
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: 10, replica: 8
=====================================
Write number: 118
Temperature: 1.350000
Total energy: -131.712570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.712570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.783218 (E_RNA)
where:
Base-Base interactions energy: -55.392
where: short stacking energy: -43.585
Base-Backbone interact. energy: -0.705
local terms energy: -100.685967
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -26.772
flat angles P-C4'-P energy: -17.310
tors. eta vs tors. theta energy: 1.399
Dist. restrs. and SS energy: 25.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 119
Temperature: 0.900000
Total energy: -505.866241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.866241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.556920 (E_RNA)
where:
Base-Base interactions energy: -371.907
where: short stacking energy: -126.067
Base-Backbone interact. energy: -1.497
local terms energy: -154.153413
where:
bonds (distance) C4'-P energy: -33.628
bonds (distance) P-C4' energy: -38.160
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -24.248
tors. eta vs tors. theta energy: -26.090
Dist. restrs. and SS energy: 21.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 119
Temperature: 0.950000
Total energy: -475.101631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.101631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.125773 (E_RNA)
where:
Base-Base interactions energy: -318.388
where: short stacking energy: -130.527
Base-Backbone interact. energy: -0.916
local terms energy: -161.821314
where:
bonds (distance) C4'-P energy: -34.285
bonds (distance) P-C4' energy: -30.309
flat angles C4'-P-C4' energy: -35.296
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: -43.397
Dist. restrs. and SS energy: 6.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 119
Temperature: 1.000000
Total energy: -469.779172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.779172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.487233 (E_RNA)
where:
Base-Base interactions energy: -315.594
where: short stacking energy: -137.254
Base-Backbone interact. energy: 0.662
local terms energy: -165.066626
where:
bonds (distance) C4'-P energy: -28.139
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -31.489
flat angles P-C4'-P energy: -28.315
tors. eta vs tors. theta energy: -50.280
Dist. restrs. and SS energy: 9.708 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 119
Temperature: 1.050000
Total energy: -443.866361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.866361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.167235 (E_RNA)
where:
Base-Base interactions energy: -308.099
where: short stacking energy: -114.560
Base-Backbone interact. energy: -1.137
local terms energy: -146.279655
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -28.785
flat angles C4'-P-C4' energy: -32.915
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -29.289
Dist. restrs. and SS energy: 10.301 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.349 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 119
Temperature: 1.100000
Total energy: -435.454007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.454007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.623996 (E_RNA)
where:
Base-Base interactions energy: -302.868
where: short stacking energy: -125.001
Base-Backbone interact. energy: -0.913
local terms energy: -139.842425
where:
bonds (distance) C4'-P energy: -32.476
bonds (distance) P-C4' energy: -25.104
flat angles C4'-P-C4' energy: -26.371
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -32.421
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 119
Temperature: 1.150000
Total energy: -385.056819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.056819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.727846 (E_RNA)
where:
Base-Base interactions energy: -252.428
where: short stacking energy: -109.164
Base-Backbone interact. energy: -0.881
local terms energy: -143.418378
where:
bonds (distance) C4'-P energy: -28.409
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -30.909
flat angles P-C4'-P energy: -25.541
tors. eta vs tors. theta energy: -30.636
Dist. restrs. and SS energy: 11.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 119
Temperature: 1.200000
Total energy: -203.730322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.730322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.903456 (E_RNA)
where:
Base-Base interactions energy: -95.383
where: short stacking energy: -64.223
Base-Backbone interact. energy: -0.650
local terms energy: -120.870550
where:
bonds (distance) C4'-P energy: -26.376
bonds (distance) P-C4' energy: -36.314
flat angles C4'-P-C4' energy: -24.108
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -11.817
Dist. restrs. and SS energy: 13.173 (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: 2
=====================================
Write number: 119
Temperature: 1.250000
Total energy: -212.457557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.457557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.016756 (E_RNA)
where:
Base-Base interactions energy: -121.542
where: short stacking energy: -61.636
Base-Backbone interact. energy: -0.645
local terms energy: -109.829440
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -19.210
flat angles C4'-P-C4' energy: -29.643
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -14.248
Dist. restrs. and SS energy: 19.559 (S_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: 119
Temperature: 1.300000
Total energy: -163.446705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.446705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.914171 (E_RNA)
where:
Base-Base interactions energy: -78.839
where: short stacking energy: -51.934
Base-Backbone interact. energy: -1.403
local terms energy: -101.672728
where:
bonds (distance) C4'-P energy: -29.014
bonds (distance) P-C4' energy: -34.383
flat angles C4'-P-C4' energy: -26.152
flat angles P-C4'-P energy: -9.085
tors. eta vs tors. theta energy: -3.038
Dist. restrs. and SS energy: 18.467 (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: 8
=====================================
Write number: 119
Temperature: 1.350000
Total energy: -139.156456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.156456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.617532 (E_RNA)
where:
Base-Base interactions energy: -66.170
where: short stacking energy: -36.624
Base-Backbone interact. energy: -0.008
local terms energy: -90.026776
where:
bonds (distance) C4'-P energy: -21.387
bonds (distance) P-C4' energy: -26.741
flat angles C4'-P-C4' energy: -19.450
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -8.287
Dist. restrs. and SS energy: 16.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 120
Temperature: 0.900000
Total energy: -500.341063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.341063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.279597 (E_RNA)
where:
Base-Base interactions energy: -330.446
where: short stacking energy: -143.896
Base-Backbone interact. energy: -0.964
local terms energy: -175.869763
where:
bonds (distance) C4'-P energy: -32.727
bonds (distance) P-C4' energy: -38.903
flat angles C4'-P-C4' energy: -39.004
flat angles P-C4'-P energy: -23.191
tors. eta vs tors. theta energy: -42.044
Dist. restrs. and SS energy: 6.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 120
Temperature: 0.950000
Total energy: -493.839266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.839266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.723294 (E_RNA)
where:
Base-Base interactions energy: -357.529
where: short stacking energy: -141.203
Base-Backbone interact. energy: 0.583
local terms energy: -159.777128
where:
bonds (distance) C4'-P energy: -30.107
bonds (distance) P-C4' energy: -33.512
flat angles C4'-P-C4' energy: -36.233
flat angles P-C4'-P energy: -22.349
tors. eta vs tors. theta energy: -37.576
Dist. restrs. and SS energy: 22.884 (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: 3
=====================================
Write number: 120
Temperature: 1.000000
Total energy: -470.443089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.443089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.441383 (E_RNA)
where:
Base-Base interactions energy: -325.529
where: short stacking energy: -132.037
Base-Backbone interact. energy: 0.449
local terms energy: -155.361402
where:
bonds (distance) C4'-P energy: -25.937
bonds (distance) P-C4' energy: -29.765
flat angles C4'-P-C4' energy: -37.311
flat angles P-C4'-P energy: -25.413
tors. eta vs tors. theta energy: -36.936
Dist. restrs. and SS energy: 9.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 120
Temperature: 1.050000
Total energy: -448.328237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.328237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.736060 (E_RNA)
where:
Base-Base interactions energy: -301.974
where: short stacking energy: -143.067
Base-Backbone interact. energy: 0.892
local terms energy: -157.963201
where:
bonds (distance) C4'-P energy: -30.148
bonds (distance) P-C4' energy: -21.075
flat angles C4'-P-C4' energy: -33.513
flat angles P-C4'-P energy: -27.614
tors. eta vs tors. theta energy: -45.614
Dist. restrs. and SS energy: 9.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 120
Temperature: 1.100000
Total energy: -423.125242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.125242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.785324 (E_RNA)
where:
Base-Base interactions energy: -298.277
where: short stacking energy: -106.318
Base-Backbone interact. energy: -0.303
local terms energy: -137.205371
where:
bonds (distance) C4'-P energy: -25.082
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -32.359
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -33.097
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: 6, replica: 5
=====================================
Write number: 120
Temperature: 1.150000
Total energy: -356.508799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.508799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.043958 (E_RNA)
where:
Base-Base interactions energy: -215.980
where: short stacking energy: -95.799
Base-Backbone interact. energy: -0.212
local terms energy: -147.852453
where:
bonds (distance) C4'-P energy: -30.249
bonds (distance) P-C4' energy: -32.032
flat angles C4'-P-C4' energy: -25.447
flat angles P-C4'-P energy: -25.032
tors. eta vs tors. theta energy: -35.092
Dist. restrs. and SS energy: 7.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 120
Temperature: 1.200000
Total energy: -226.000506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.000506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.349686 (E_RNA)
where:
Base-Base interactions energy: -132.656
where: short stacking energy: -65.277
Base-Backbone interact. energy: 4.241
local terms energy: -115.934610
where:
bonds (distance) C4'-P energy: -26.448
bonds (distance) P-C4' energy: -30.054
flat angles C4'-P-C4' energy: -28.773
flat angles P-C4'-P energy: -25.696
tors. eta vs tors. theta energy: -4.964
Dist. restrs. and SS energy: 18.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 120
Temperature: 1.250000
Total energy: -221.993219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.993219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.656600 (E_RNA)
where:
Base-Base interactions energy: -125.567
where: short stacking energy: -62.296
Base-Backbone interact. energy: -0.559
local terms energy: -114.530273
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -39.778
flat angles C4'-P-C4' energy: -34.105
flat angles P-C4'-P energy: -2.893
tors. eta vs tors. theta energy: -10.359
Dist. restrs. and SS energy: 18.663 (S_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: 120
Temperature: 1.300000
Total energy: -176.254710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.254710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.524036 (E_RNA)
where:
Base-Base interactions energy: -83.971
where: short stacking energy: -43.026
Base-Backbone interact. energy: -0.311
local terms energy: -106.241236
where:
bonds (distance) C4'-P energy: -22.119
bonds (distance) P-C4' energy: -40.525
flat angles C4'-P-C4' energy: -23.946
flat angles P-C4'-P energy: -18.894
tors. eta vs tors. theta energy: -0.757
Dist. restrs. and SS energy: 14.269 (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: 7
=====================================
Write number: 120
Temperature: 1.350000
Total energy: -147.995896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.995896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.728992 (E_RNA)
where:
Base-Base interactions energy: -74.052
where: short stacking energy: -36.617
Base-Backbone interact. energy: -1.022
local terms energy: -85.654774
where:
bonds (distance) C4'-P energy: -25.928
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -18.876
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: 2.030
Dist. restrs. and SS energy: 12.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 121
Temperature: 0.900000
Total energy: -495.998935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.998935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.685913 (E_RNA)
where:
Base-Base interactions energy: -336.788
where: short stacking energy: -150.978
Base-Backbone interact. energy: -0.151
local terms energy: -167.747393
where:
bonds (distance) C4'-P energy: -32.331
bonds (distance) P-C4' energy: -32.205
flat angles C4'-P-C4' energy: -35.066
flat angles P-C4'-P energy: -25.137
tors. eta vs tors. theta energy: -43.008
Dist. restrs. and SS energy: 8.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 121
Temperature: 0.950000
Total energy: -492.610414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.610414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.534381 (E_RNA)
where:
Base-Base interactions energy: -349.297
where: short stacking energy: -135.278
Base-Backbone interact. energy: -0.461
local terms energy: -163.777319
where:
bonds (distance) C4'-P energy: -37.199
bonds (distance) P-C4' energy: -36.042
flat angles C4'-P-C4' energy: -35.161
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -34.147
Dist. restrs. and SS energy: 20.924 (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: 3
=====================================
Write number: 121
Temperature: 1.000000
Total energy: -475.482726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.482726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.785156 (E_RNA)
where:
Base-Base interactions energy: -321.218
where: short stacking energy: -127.422
Base-Backbone interact. energy: -1.499
local terms energy: -162.068336
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -37.331
flat angles P-C4'-P energy: -22.734
tors. eta vs tors. theta energy: -41.024
Dist. restrs. and SS energy: 9.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 121
Temperature: 1.050000
Total energy: -449.797442 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.797442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.926857 (E_RNA)
where:
Base-Base interactions energy: -301.734
where: short stacking energy: -132.862
Base-Backbone interact. energy: -0.149
local terms energy: -160.043895
where:
bonds (distance) C4'-P energy: -34.053
bonds (distance) P-C4' energy: -36.372
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -18.769
tors. eta vs tors. theta energy: -40.128
Dist. restrs. and SS energy: 12.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 121
Temperature: 1.100000
Total energy: -421.221194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.221194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.062626 (E_RNA)
where:
Base-Base interactions energy: -276.938
where: short stacking energy: -131.584
Base-Backbone interact. energy: -1.374
local terms energy: -155.021779
where:
bonds (distance) C4'-P energy: -25.263
bonds (distance) P-C4' energy: -39.351
flat angles C4'-P-C4' energy: -27.236
flat angles P-C4'-P energy: -20.783
tors. eta vs tors. theta energy: -42.389
Dist. restrs. and SS energy: 11.841 (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: 5
=====================================
Write number: 121
Temperature: 1.150000
Total energy: -358.678292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.678292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.217713 (E_RNA)
where:
Base-Base interactions energy: -229.487
where: short stacking energy: -93.321
Base-Backbone interact. energy: -0.317
local terms energy: -140.413472
where:
bonds (distance) C4'-P energy: -25.730
bonds (distance) P-C4' energy: -33.963
flat angles C4'-P-C4' energy: -32.108
flat angles P-C4'-P energy: -17.197
tors. eta vs tors. theta energy: -31.415
Dist. restrs. and SS energy: 11.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 121
Temperature: 1.200000
Total energy: -213.701742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.701742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.122314 (E_RNA)
where:
Base-Base interactions energy: -116.954
where: short stacking energy: -56.812
Base-Backbone interact. energy: 0.820
local terms energy: -111.988486
where:
bonds (distance) C4'-P energy: -25.809
bonds (distance) P-C4' energy: -33.502
flat angles C4'-P-C4' energy: -20.956
flat angles P-C4'-P energy: -20.576
tors. eta vs tors. theta energy: -11.144
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: 8, replica: 6
=====================================
Write number: 121
Temperature: 1.250000
Total energy: -207.334782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.334782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.182070 (E_RNA)
where:
Base-Base interactions energy: -104.884
where: short stacking energy: -60.970
Base-Backbone interact. energy: -1.724
local terms energy: -113.574564
where:
bonds (distance) C4'-P energy: -24.813
bonds (distance) P-C4' energy: -33.199
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -13.752
tors. eta vs tors. theta energy: -9.812
Dist. restrs. and SS energy: 12.847 (S_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: 121
Temperature: 1.300000
Total energy: -172.213069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.213069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.273513 (E_RNA)
where:
Base-Base interactions energy: -81.052
where: short stacking energy: -55.506
Base-Backbone interact. energy: -0.772
local terms energy: -105.449061
where:
bonds (distance) C4'-P energy: -24.227
bonds (distance) P-C4' energy: -30.754
flat angles C4'-P-C4' energy: -30.573
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -0.574
Dist. restrs. and SS energy: 15.060 (S_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: 121
Temperature: 1.350000
Total energy: -142.895730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.895730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.550669 (E_RNA)
where:
Base-Base interactions energy: -62.817
where: short stacking energy: -44.201
Base-Backbone interact. energy: -0.936
local terms energy: -93.797607
where:
bonds (distance) C4'-P energy: -29.883
bonds (distance) P-C4' energy: -28.275
flat angles C4'-P-C4' energy: -20.836
flat angles P-C4'-P energy: -13.401
tors. eta vs tors. theta energy: -1.402
Dist. restrs. and SS energy: 14.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 122
Temperature: 0.900000
Total energy: -466.963700 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.963700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.772805 (E_RNA)
where:
Base-Base interactions energy: -303.386
where: short stacking energy: -127.783
Base-Backbone interact. energy: -0.582
local terms energy: -172.804853
where:
bonds (distance) C4'-P energy: -33.895
bonds (distance) P-C4' energy: -34.055
flat angles C4'-P-C4' energy: -33.080
flat angles P-C4'-P energy: -28.116
tors. eta vs tors. theta energy: -43.659
Dist. restrs. and SS energy: 9.809 (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: 10
=====================================
Write number: 122
Temperature: 0.950000
Total energy: -494.654664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.654664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.846496 (E_RNA)
where:
Base-Base interactions energy: -355.458
where: short stacking energy: -140.571
Base-Backbone interact. energy: -0.960
local terms energy: -156.428547
where:
bonds (distance) C4'-P energy: -30.922
bonds (distance) P-C4' energy: -34.035
flat angles C4'-P-C4' energy: -28.411
flat angles P-C4'-P energy: -27.399
tors. eta vs tors. theta energy: -35.661
Dist. restrs. and SS energy: 18.192 (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: 3
=====================================
Write number: 122
Temperature: 1.000000
Total energy: -460.845587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.845587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.237061 (E_RNA)
where:
Base-Base interactions energy: -311.980
where: short stacking energy: -125.836
Base-Backbone interact. energy: 3.724
local terms energy: -161.041693
where:
bonds (distance) C4'-P energy: -34.249
bonds (distance) P-C4' energy: -34.489
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -19.920
tors. eta vs tors. theta energy: -38.954
Dist. restrs. and SS energy: 8.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.061 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 122
Temperature: 1.050000
Total energy: -442.889618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.889618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.593663 (E_RNA)
where:
Base-Base interactions energy: -300.992
where: short stacking energy: -114.490
Base-Backbone interact. energy: -0.815
local terms energy: -154.786635
where:
bonds (distance) C4'-P energy: -32.393
bonds (distance) P-C4' energy: -33.767
flat angles C4'-P-C4' energy: -29.794
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -36.583
Dist. restrs. and SS energy: 13.704 (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: 1
=====================================
Write number: 122
Temperature: 1.100000
Total energy: -447.972862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.972862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.312676 (E_RNA)
where:
Base-Base interactions energy: -318.678
where: short stacking energy: -144.954
Base-Backbone interact. energy: -0.608
local terms energy: -138.026492
where:
bonds (distance) C4'-P energy: -23.005
bonds (distance) P-C4' energy: -29.640
flat angles C4'-P-C4' energy: -31.917
flat angles P-C4'-P energy: -10.158
tors. eta vs tors. theta energy: -43.306
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: 5
=====================================
Write number: 122
Temperature: 1.150000
Total energy: -370.392463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.392463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.108796 (E_RNA)
where:
Base-Base interactions energy: -244.675
where: short stacking energy: -103.693
Base-Backbone interact. energy: 3.917
local terms energy: -140.350884
where:
bonds (distance) C4'-P energy: -33.624
bonds (distance) P-C4' energy: -29.434
flat angles C4'-P-C4' energy: -25.033
flat angles P-C4'-P energy: -20.709
tors. eta vs tors. theta energy: -31.551
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: 7, replica: 2
=====================================
Write number: 122
Temperature: 1.200000
Total energy: -235.094743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.094743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.579611 (E_RNA)
where:
Base-Base interactions energy: -123.867
where: short stacking energy: -66.578
Base-Backbone interact. energy: -0.192
local terms energy: -126.540860
where:
bonds (distance) C4'-P energy: -24.208
bonds (distance) P-C4' energy: -38.733
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -22.002
tors. eta vs tors. theta energy: -9.852
Dist. restrs. and SS energy: 15.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 122
Temperature: 1.250000
Total energy: -192.666104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.666104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.503126 (E_RNA)
where:
Base-Base interactions energy: -82.158
where: short stacking energy: -57.092
Base-Backbone interact. energy: -1.130
local terms energy: -116.215916
where:
bonds (distance) C4'-P energy: -29.843
bonds (distance) P-C4' energy: -33.497
flat angles C4'-P-C4' energy: -32.923
flat angles P-C4'-P energy: -12.949
tors. eta vs tors. theta energy: -7.005
Dist. restrs. and SS energy: 6.837 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 122
Temperature: 1.300000
Total energy: -175.848238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.848238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.101392 (E_RNA)
where:
Base-Base interactions energy: -84.276
where: short stacking energy: -42.099
Base-Backbone interact. energy: -0.732
local terms energy: -104.835803
where:
bonds (distance) C4'-P energy: -33.687
bonds (distance) P-C4' energy: -26.886
flat angles C4'-P-C4' energy: -25.397
flat angles P-C4'-P energy: -19.024
tors. eta vs tors. theta energy: 0.159
Dist. restrs. and SS energy: 13.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 122
Temperature: 1.350000
Total energy: -144.108161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.108161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.948151 (E_RNA)
where:
Base-Base interactions energy: -54.568
where: short stacking energy: -40.204
Base-Backbone interact. energy: 0.471
local terms energy: -103.851562
where:
bonds (distance) C4'-P energy: -32.495
bonds (distance) P-C4' energy: -32.614
flat angles C4'-P-C4' energy: -18.080
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -4.655
Dist. restrs. and SS energy: 13.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 123
Temperature: 0.900000
Total energy: -482.153163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.153163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.398376 (E_RNA)
where:
Base-Base interactions energy: -336.812
where: short stacking energy: -129.477
Base-Backbone interact. energy: -1.218
local terms energy: -157.368265
where:
bonds (distance) C4'-P energy: -33.374
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -27.781
flat angles P-C4'-P energy: -21.209
tors. eta vs tors. theta energy: -39.958
Dist. restrs. and SS energy: 13.245 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 123
Temperature: 0.950000
Total energy: -490.531075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.531075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.482558 (E_RNA)
where:
Base-Base interactions energy: -351.292
where: short stacking energy: -138.302
Base-Backbone interact. energy: -1.257
local terms energy: -155.933052
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -30.032
flat angles C4'-P-C4' energy: -37.309
flat angles P-C4'-P energy: -22.106
tors. eta vs tors. theta energy: -35.402
Dist. restrs. and SS energy: 17.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 123
Temperature: 1.000000
Total energy: -447.836531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.836531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.532582 (E_RNA)
where:
Base-Base interactions energy: -303.021
where: short stacking energy: -124.095
Base-Backbone interact. energy: 0.076
local terms energy: -157.134210
where:
bonds (distance) C4'-P energy: -31.928
bonds (distance) P-C4' energy: -30.260
flat angles C4'-P-C4' energy: -33.102
flat angles P-C4'-P energy: -25.901
tors. eta vs tors. theta energy: -35.942
Dist. restrs. and SS energy: 10.696 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.546 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 123
Temperature: 1.050000
Total energy: -445.089346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.089346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.182794 (E_RNA)
where:
Base-Base interactions energy: -282.672
where: short stacking energy: -127.134
Base-Backbone interact. energy: 0.358
local terms energy: -174.196346
where:
bonds (distance) C4'-P energy: -36.955
bonds (distance) P-C4' energy: -33.763
flat angles C4'-P-C4' energy: -34.729
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -46.365
Dist. restrs. and SS energy: 11.093 (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: 4
=====================================
Write number: 123
Temperature: 1.100000
Total energy: -435.945414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.945414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.365788 (E_RNA)
where:
Base-Base interactions energy: -303.004
where: short stacking energy: -128.637
Base-Backbone interact. energy: -1.730
local terms energy: -147.631166
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -30.498
flat angles C4'-P-C4' energy: -34.631
flat angles P-C4'-P energy: -15.548
tors. eta vs tors. theta energy: -37.710
Dist. restrs. and SS energy: 16.420 (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: 123
Temperature: 1.150000
Total energy: -371.370982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.370982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.460302 (E_RNA)
where:
Base-Base interactions energy: -224.303
where: short stacking energy: -115.137
Base-Backbone interact. energy: -0.424
local terms energy: -158.733894
where:
bonds (distance) C4'-P energy: -32.937
bonds (distance) P-C4' energy: -38.199
flat angles C4'-P-C4' energy: -36.211
flat angles P-C4'-P energy: -18.956
tors. eta vs tors. theta energy: -32.431
Dist. restrs. and SS energy: 12.089 (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: 2
=====================================
Write number: 123
Temperature: 1.200000
Total energy: -281.502671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.502671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.777147 (E_RNA)
where:
Base-Base interactions energy: -182.605
where: short stacking energy: -78.799
Base-Backbone interact. energy: -1.571
local terms energy: -114.601431
where:
bonds (distance) C4'-P energy: -25.412
bonds (distance) P-C4' energy: -32.147
flat angles C4'-P-C4' energy: -25.629
flat angles P-C4'-P energy: -18.485
tors. eta vs tors. theta energy: -12.929
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: 8, replica: 6
=====================================
Write number: 123
Temperature: 1.250000
Total energy: -211.236992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.236992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.250659 (E_RNA)
where:
Base-Base interactions energy: -137.478
where: short stacking energy: -55.705
Base-Backbone interact. energy: -0.466
local terms energy: -91.307328
where:
bonds (distance) C4'-P energy: -30.673
bonds (distance) P-C4' energy: -24.888
flat angles C4'-P-C4' energy: -23.473
flat angles P-C4'-P energy: -17.870
tors. eta vs tors. theta energy: 5.596
Dist. restrs. and SS energy: 18.014 (S_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: 123
Temperature: 1.300000
Total energy: -159.899989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.899989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.663077 (E_RNA)
where:
Base-Base interactions energy: -82.711
where: short stacking energy: -34.429
Base-Backbone interact. energy: 2.729
local terms energy: -100.680922
where:
bonds (distance) C4'-P energy: -27.972
bonds (distance) P-C4' energy: -25.576
flat angles C4'-P-C4' energy: -24.590
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: 1.864
Dist. restrs. and SS energy: 20.763 (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: 8
=====================================
Write number: 123
Temperature: 1.350000
Total energy: -136.427591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.427591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.860092 (E_RNA)
where:
Base-Base interactions energy: -69.362
where: short stacking energy: -46.696
Base-Backbone interact. energy: -1.934
local terms energy: -82.564186
where:
bonds (distance) C4'-P energy: -29.710
bonds (distance) P-C4' energy: -19.085
flat angles C4'-P-C4' energy: -22.651
flat angles P-C4'-P energy: -16.410
tors. eta vs tors. theta energy: 5.292
Dist. restrs. and SS energy: 17.433 (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: 10
=====================================
Write number: 124
Temperature: 0.900000
Total energy: -491.211674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.211674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.725650 (E_RNA)
where:
Base-Base interactions energy: -361.847
where: short stacking energy: -127.698
Base-Backbone interact. energy: -1.837
local terms energy: -144.041793
where:
bonds (distance) C4'-P energy: -31.229
bonds (distance) P-C4' energy: -34.264
flat angles C4'-P-C4' energy: -26.471
flat angles P-C4'-P energy: -20.342
tors. eta vs tors. theta energy: -31.735
Dist. restrs. and SS energy: 16.514 (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: 9
=====================================
Write number: 124
Temperature: 0.950000
Total energy: -492.862152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.862152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.027245 (E_RNA)
where:
Base-Base interactions energy: -341.610
where: short stacking energy: -145.626
Base-Backbone interact. energy: -0.885
local terms energy: -163.531474
where:
bonds (distance) C4'-P energy: -29.183
bonds (distance) P-C4' energy: -31.760
flat angles C4'-P-C4' energy: -34.194
flat angles P-C4'-P energy: -25.947
tors. eta vs tors. theta energy: -42.447
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: 3, replica: 3
=====================================
Write number: 124
Temperature: 1.000000
Total energy: -448.228855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.228855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.147598 (E_RNA)
where:
Base-Base interactions energy: -300.722
where: short stacking energy: -126.095
Base-Backbone interact. energy: 0.003
local terms energy: -158.446847
where:
bonds (distance) C4'-P energy: -28.049
bonds (distance) P-C4' energy: -34.722
flat angles C4'-P-C4' energy: -35.816
flat angles P-C4'-P energy: -24.028
tors. eta vs tors. theta energy: -35.833
Dist. restrs. and SS energy: 10.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 124
Temperature: 1.050000
Total energy: -422.450034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.450034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.896485 (E_RNA)
where:
Base-Base interactions energy: -284.179
where: short stacking energy: -125.721
Base-Backbone interact. energy: -0.808
local terms energy: -148.204731
where:
bonds (distance) C4'-P energy: -29.038
bonds (distance) P-C4' energy: -22.971
flat angles C4'-P-C4' energy: -31.842
flat angles P-C4'-P energy: -18.974
tors. eta vs tors. theta energy: -45.379
Dist. restrs. and SS energy: 10.446 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 124
Temperature: 1.100000
Total energy: -419.665388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.665388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.177482 (E_RNA)
where:
Base-Base interactions energy: -291.216
where: short stacking energy: -121.244
Base-Backbone interact. energy: -1.922
local terms energy: -139.038868
where:
bonds (distance) C4'-P energy: -20.275
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -31.594
flat angles P-C4'-P energy: -22.190
tors. eta vs tors. theta energy: -35.502
Dist. restrs. and SS energy: 12.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 124
Temperature: 1.150000
Total energy: -378.139511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.139511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.823090 (E_RNA)
where:
Base-Base interactions energy: -250.641
where: short stacking energy: -116.585
Base-Backbone interact. energy: -0.565
local terms energy: -138.617739
where:
bonds (distance) C4'-P energy: -19.482
bonds (distance) P-C4' energy: -31.703
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -17.065
tors. eta vs tors. theta energy: -35.984
Dist. restrs. and SS energy: 11.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 124
Temperature: 1.200000
Total energy: -279.849048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.849048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.868786 (E_RNA)
where:
Base-Base interactions energy: -160.091
where: short stacking energy: -81.548
Base-Backbone interact. energy: -0.008
local terms energy: -135.769724
where:
bonds (distance) C4'-P energy: -31.937
bonds (distance) P-C4' energy: -36.851
flat angles C4'-P-C4' energy: -33.947
flat angles P-C4'-P energy: -15.921
tors. eta vs tors. theta energy: -17.113
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: 8, replica: 6
=====================================
Write number: 124
Temperature: 1.250000
Total energy: -193.173411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.173411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.172690 (E_RNA)
where:
Base-Base interactions energy: -98.077
where: short stacking energy: -54.351
Base-Backbone interact. energy: -0.720
local terms energy: -105.375690
where:
bonds (distance) C4'-P energy: -32.903
bonds (distance) P-C4' energy: -35.819
flat angles C4'-P-C4' energy: -17.206
flat angles P-C4'-P energy: -13.274
tors. eta vs tors. theta energy: -6.173
Dist. restrs. and SS energy: 10.999 (S_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: 124
Temperature: 1.300000
Total energy: -158.197592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.197592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.618753 (E_RNA)
where:
Base-Base interactions energy: -77.828
where: short stacking energy: -50.024
Base-Backbone interact. energy: 1.013
local terms energy: -91.804250
where:
bonds (distance) C4'-P energy: -22.507
bonds (distance) P-C4' energy: -31.875
flat angles C4'-P-C4' energy: -28.678
flat angles P-C4'-P energy: -11.330
tors. eta vs tors. theta energy: 2.585
Dist. restrs. and SS energy: 10.421 (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: 7
=====================================
Write number: 124
Temperature: 1.350000
Total energy: -147.113304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.113304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.553604 (E_RNA)
where:
Base-Base interactions energy: -71.752
where: short stacking energy: -49.202
Base-Backbone interact. energy: 1.989
local terms energy: -94.790630
where:
bonds (distance) C4'-P energy: -30.766
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -22.563
flat angles P-C4'-P energy: -10.849
tors. eta vs tors. theta energy: -3.480
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: 1, replica: 10
=====================================
Write number: 125
Temperature: 0.900000
Total energy: -520.132932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.132932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.505035 (E_RNA)
where:
Base-Base interactions energy: -376.812
where: short stacking energy: -134.776
Base-Backbone interact. energy: -1.027
local terms energy: -160.665962
where:
bonds (distance) C4'-P energy: -36.067
bonds (distance) P-C4' energy: -31.158
flat angles C4'-P-C4' energy: -32.485
flat angles P-C4'-P energy: -29.203
tors. eta vs tors. theta energy: -31.754
Dist. restrs. and SS energy: 18.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 125
Temperature: 0.950000
Total energy: -496.906388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.906388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.546638 (E_RNA)
where:
Base-Base interactions energy: -342.465
where: short stacking energy: -143.513
Base-Backbone interact. energy: 1.162
local terms energy: -168.243527
where:
bonds (distance) C4'-P energy: -31.156
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -39.808
flat angles P-C4'-P energy: -24.143
tors. eta vs tors. theta energy: -43.582
Dist. restrs. and SS energy: 12.640 (S_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: 125
Temperature: 1.000000
Total energy: -445.722935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.722935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.679352 (E_RNA)
where:
Base-Base interactions energy: -303.742
where: short stacking energy: -107.661
Base-Backbone interact. energy: -1.234
local terms energy: -152.703206
where:
bonds (distance) C4'-P energy: -33.447
bonds (distance) P-C4' energy: -33.448
flat angles C4'-P-C4' energy: -29.383
flat angles P-C4'-P energy: -18.308
tors. eta vs tors. theta energy: -38.117
Dist. restrs. and SS energy: 11.956 (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: 4
=====================================
Write number: 125
Temperature: 1.050000
Total energy: -445.490448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.490448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.753938 (E_RNA)
where:
Base-Base interactions energy: -294.654
where: short stacking energy: -115.941
Base-Backbone interact. energy: -2.527
local terms energy: -159.572546
where:
bonds (distance) C4'-P energy: -30.155
bonds (distance) P-C4' energy: -32.803
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -27.980
tors. eta vs tors. theta energy: -35.219
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: 5, replica: 1
=====================================
Write number: 125
Temperature: 1.100000
Total energy: -424.836459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.836459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.173351 (E_RNA)
where:
Base-Base interactions energy: -269.542
where: short stacking energy: -114.723
Base-Backbone interact. energy: -0.365
local terms energy: -163.169548
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -34.526
flat angles C4'-P-C4' energy: -32.833
flat angles P-C4'-P energy: -24.933
tors. eta vs tors. theta energy: -39.898
Dist. restrs. and SS energy: 7.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 125
Temperature: 1.150000
Total energy: -364.689044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.689044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.991275 (E_RNA)
where:
Base-Base interactions energy: -237.272
where: short stacking energy: -104.600
Base-Backbone interact. energy: -0.471
local terms energy: -134.248977
where:
bonds (distance) C4'-P energy: -29.962
bonds (distance) P-C4' energy: -30.701
flat angles C4'-P-C4' energy: -29.863
flat angles P-C4'-P energy: -17.355
tors. eta vs tors. theta energy: -26.367
Dist. restrs. and SS energy: 7.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 125
Temperature: 1.200000
Total energy: -277.998483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.998483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.258681 (E_RNA)
where:
Base-Base interactions energy: -183.537
where: short stacking energy: -67.614
Base-Backbone interact. energy: 0.687
local terms energy: -112.408300
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -31.989
flat angles C4'-P-C4' energy: -18.520
flat angles P-C4'-P energy: -20.686
tors. eta vs tors. theta energy: -14.587
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: 8, replica: 8
=====================================
Write number: 125
Temperature: 1.250000
Total energy: -188.541962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.541962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.603435 (E_RNA)
where:
Base-Base interactions energy: -101.154
where: short stacking energy: -65.978
Base-Backbone interact. energy: -0.966
local terms energy: -102.041121
where:
bonds (distance) C4'-P energy: -29.438
bonds (distance) P-C4' energy: -24.161
flat angles C4'-P-C4' energy: -21.731
flat angles P-C4'-P energy: -17.790
tors. eta vs tors. theta energy: -8.920
Dist. restrs. and SS energy: 14.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 125
Temperature: 1.300000
Total energy: -162.644809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.644809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.251318 (E_RNA)
where:
Base-Base interactions energy: -69.123
where: short stacking energy: -32.154
Base-Backbone interact. energy: 0.513
local terms energy: -106.243003
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -30.735
flat angles C4'-P-C4' energy: -26.475
flat angles P-C4'-P energy: -15.201
tors. eta vs tors. theta energy: -1.726
Dist. restrs. and SS energy: 11.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 125
Temperature: 1.350000
Total energy: -171.856323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.856323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.054955 (E_RNA)
where:
Base-Base interactions energy: -83.544
where: short stacking energy: -50.029
Base-Backbone interact. energy: -0.119
local terms energy: -98.392205
where:
bonds (distance) C4'-P energy: -23.707
bonds (distance) P-C4' energy: -27.498
flat angles C4'-P-C4' energy: -26.974
flat angles P-C4'-P energy: -12.193
tors. eta vs tors. theta energy: -8.020
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: 1, replica: 9
=====================================
Write number: 126
Temperature: 0.900000
Total energy: -509.711717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.711717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.086752 (E_RNA)
where:
Base-Base interactions energy: -355.514
where: short stacking energy: -158.610
Base-Backbone interact. energy: -0.799
local terms energy: -164.774394
where:
bonds (distance) C4'-P energy: -29.531
bonds (distance) P-C4' energy: -32.898
flat angles C4'-P-C4' energy: -34.872
flat angles P-C4'-P energy: -21.525
tors. eta vs tors. theta energy: -45.947
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: 2, replica: 10
=====================================
Write number: 126
Temperature: 0.950000
Total energy: -493.778174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.778174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.744007 (E_RNA)
where:
Base-Base interactions energy: -361.232
where: short stacking energy: -133.057
Base-Backbone interact. energy: -2.597
local terms energy: -148.914814
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -33.497
flat angles C4'-P-C4' energy: -29.344
flat angles P-C4'-P energy: -25.586
tors. eta vs tors. theta energy: -35.560
Dist. restrs. and SS energy: 18.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 126
Temperature: 1.000000
Total energy: -447.861632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.861632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.972896 (E_RNA)
where:
Base-Base interactions energy: -302.589
where: short stacking energy: -123.486
Base-Backbone interact. energy: 0.578
local terms energy: -161.961965
where:
bonds (distance) C4'-P energy: -33.633
bonds (distance) P-C4' energy: -36.228
flat angles C4'-P-C4' energy: -35.003
flat angles P-C4'-P energy: -22.719
tors. eta vs tors. theta energy: -34.379
Dist. restrs. and SS energy: 16.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 126
Temperature: 1.050000
Total energy: -454.041369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.041369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.063165 (E_RNA)
where:
Base-Base interactions energy: -322.278
where: short stacking energy: -134.624
Base-Backbone interact. energy: -1.310
local terms energy: -142.512071
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -25.887
flat angles P-C4'-P energy: -24.569
tors. eta vs tors. theta energy: -36.412
Dist. restrs. and SS energy: 12.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 126
Temperature: 1.100000
Total energy: -385.564562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.564562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.639669 (E_RNA)
where:
Base-Base interactions energy: -253.425
where: short stacking energy: -102.536
Base-Backbone interact. energy: -0.759
local terms energy: -143.936225
where:
bonds (distance) C4'-P energy: -29.088
bonds (distance) P-C4' energy: -33.284
flat angles C4'-P-C4' energy: -31.177
flat angles P-C4'-P energy: -16.814
tors. eta vs tors. theta energy: -33.573
Dist. restrs. and SS energy: 11.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.481 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 126
Temperature: 1.150000
Total energy: -347.494960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.494960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.993343 (E_RNA)
where:
Base-Base interactions energy: -219.957
where: short stacking energy: -103.359
Base-Backbone interact. energy: -0.409
local terms energy: -137.626973
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -29.302
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -16.191
tors. eta vs tors. theta energy: -29.149
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: 7, replica: 2
=====================================
Write number: 126
Temperature: 1.200000
Total energy: -280.531963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.531963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.929625 (E_RNA)
where:
Base-Base interactions energy: -178.561
where: short stacking energy: -74.353
Base-Backbone interact. energy: -2.115
local terms energy: -121.254079
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -35.758
flat angles C4'-P-C4' energy: -30.412
flat angles P-C4'-P energy: -10.832
tors. eta vs tors. theta energy: -17.020
Dist. restrs. and SS energy: 21.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 126
Temperature: 1.250000
Total energy: -171.072902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.072902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.714387 (E_RNA)
where:
Base-Base interactions energy: -91.848
where: short stacking energy: -64.231
Base-Backbone interact. energy: 3.252
local terms energy: -94.118460
where:
bonds (distance) C4'-P energy: -19.360
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -26.043
flat angles P-C4'-P energy: -16.661
tors. eta vs tors. theta energy: -4.993
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: 9, replica: 6
=====================================
Write number: 126
Temperature: 1.300000
Total energy: -155.612273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.612273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.807524 (E_RNA)
where:
Base-Base interactions energy: -79.171
where: short stacking energy: -55.359
Base-Backbone interact. energy: -0.920
local terms energy: -90.716159
where:
bonds (distance) C4'-P energy: -31.481
bonds (distance) P-C4' energy: -24.832
flat angles C4'-P-C4' energy: -18.274
flat angles P-C4'-P energy: -11.527
tors. eta vs tors. theta energy: -4.602
Dist. restrs. and SS energy: 15.195 (S_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: 126
Temperature: 1.350000
Total energy: -158.890760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.890760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.123290 (E_RNA)
where:
Base-Base interactions energy: -79.139
where: short stacking energy: -37.615
Base-Backbone interact. energy: 2.306
local terms energy: -90.290231
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -27.055
flat angles C4'-P-C4' energy: -23.106
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: -2.017
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: 1, replica: 9
=====================================
Write number: 127
Temperature: 0.900000
Total energy: -510.988936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.988936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.581068 (E_RNA)
where:
Base-Base interactions energy: -355.748
where: short stacking energy: -139.364
Base-Backbone interact. energy: 2.809
local terms energy: -168.641500
where:
bonds (distance) C4'-P energy: -32.397
bonds (distance) P-C4' energy: -36.907
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -25.393
tors. eta vs tors. theta energy: -37.984
Dist. restrs. and SS energy: 10.592 (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: 10
=====================================
Write number: 127
Temperature: 0.950000
Total energy: -476.379531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.379531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.173327 (E_RNA)
where:
Base-Base interactions energy: -344.318
where: short stacking energy: -126.201
Base-Backbone interact. energy: -0.957
local terms energy: -146.898546
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -34.394
flat angles C4'-P-C4' energy: -36.693
flat angles P-C4'-P energy: -22.192
tors. eta vs tors. theta energy: -28.565
Dist. restrs. and SS energy: 15.794 (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: 4
=====================================
Write number: 127
Temperature: 1.000000
Total energy: -475.726767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.726767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.460243 (E_RNA)
where:
Base-Base interactions energy: -331.561
where: short stacking energy: -142.214
Base-Backbone interact. energy: 1.826
local terms energy: -161.726002
where:
bonds (distance) C4'-P energy: -35.879
bonds (distance) P-C4' energy: -30.241
flat angles C4'-P-C4' energy: -35.665
flat angles P-C4'-P energy: -18.641
tors. eta vs tors. theta energy: -41.300
Dist. restrs. and SS energy: 15.733 (S_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: 127
Temperature: 1.050000
Total energy: -437.206418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.206418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.145831 (E_RNA)
where:
Base-Base interactions energy: -305.239
where: short stacking energy: -127.565
Base-Backbone interact. energy: -0.916
local terms energy: -140.990549
where:
bonds (distance) C4'-P energy: -15.264
bonds (distance) P-C4' energy: -27.922
flat angles C4'-P-C4' energy: -36.466
flat angles P-C4'-P energy: -24.329
tors. eta vs tors. theta energy: -37.008
Dist. restrs. and SS energy: 9.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 127
Temperature: 1.100000
Total energy: -385.816215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.816215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.996814 (E_RNA)
where:
Base-Base interactions energy: -261.843
where: short stacking energy: -104.574
Base-Backbone interact. energy: 0.914
local terms energy: -141.067797
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -34.765
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -19.676
tors. eta vs tors. theta energy: -27.669
Dist. restrs. and SS energy: 16.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 127
Temperature: 1.150000
Total energy: -340.277247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.277247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.533529 (E_RNA)
where:
Base-Base interactions energy: -219.245
where: short stacking energy: -104.909
Base-Backbone interact. energy: 0.812
local terms energy: -130.099678
where:
bonds (distance) C4'-P energy: -18.153
bonds (distance) P-C4' energy: -35.200
flat angles C4'-P-C4' energy: -32.649
flat angles P-C4'-P energy: -21.219
tors. eta vs tors. theta energy: -22.879
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: 7, replica: 2
=====================================
Write number: 127
Temperature: 1.200000
Total energy: -292.017953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.017953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.958348 (E_RNA)
where:
Base-Base interactions energy: -209.271
where: short stacking energy: -96.418
Base-Backbone interact. energy: -0.005
local terms energy: -106.682594
where:
bonds (distance) C4'-P energy: -25.550
bonds (distance) P-C4' energy: -23.093
flat angles C4'-P-C4' energy: -28.405
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -16.306
Dist. restrs. and SS energy: 23.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 127
Temperature: 1.250000
Total energy: -178.660124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.660124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.321129 (E_RNA)
where:
Base-Base interactions energy: -90.492
where: short stacking energy: -52.258
Base-Backbone interact. energy: -0.476
local terms energy: -94.353404
where:
bonds (distance) C4'-P energy: -27.515
bonds (distance) P-C4' energy: -32.758
flat angles C4'-P-C4' energy: -23.113
flat angles P-C4'-P energy: -8.797
tors. eta vs tors. theta energy: -2.170
Dist. restrs. and SS energy: 6.661 (S_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: 127
Temperature: 1.300000
Total energy: -147.208793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.208793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.718767 (E_RNA)
where:
Base-Base interactions energy: -54.880
where: short stacking energy: -45.496
Base-Backbone interact. energy: -1.018
local terms energy: -102.235798
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -27.677
flat angles P-C4'-P energy: -13.293
tors. eta vs tors. theta energy: -5.243
Dist. restrs. and SS energy: 10.510 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 127
Temperature: 1.350000
Total energy: -167.408413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.408413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.717241 (E_RNA)
where:
Base-Base interactions energy: -67.848
where: short stacking energy: -32.622
Base-Backbone interact. energy: -1.562
local terms energy: -118.548874
where:
bonds (distance) C4'-P energy: -33.046
bonds (distance) P-C4' energy: -27.408
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -4.041
Dist. restrs. and SS energy: 20.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 128
Temperature: 0.900000
Total energy: -525.301263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.301263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.810177 (E_RNA)
where:
Base-Base interactions energy: -349.194
where: short stacking energy: -148.175
Base-Backbone interact. energy: -1.438
local terms energy: -184.178103
where:
bonds (distance) C4'-P energy: -34.443
bonds (distance) P-C4' energy: -36.339
flat angles C4'-P-C4' energy: -33.508
flat angles P-C4'-P energy: -27.709
tors. eta vs tors. theta energy: -52.180
Dist. restrs. and SS energy: 9.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 128
Temperature: 0.950000
Total energy: -464.383333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.383333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.999229 (E_RNA)
where:
Base-Base interactions energy: -329.419
where: short stacking energy: -132.957
Base-Backbone interact. energy: 0.541
local terms energy: -154.121276
where:
bonds (distance) C4'-P energy: -38.384
bonds (distance) P-C4' energy: -27.610
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -23.150
tors. eta vs tors. theta energy: -29.498
Dist. restrs. and SS energy: 18.616 (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: 4
=====================================
Write number: 128
Temperature: 1.000000
Total energy: -478.980314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.980314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.595136 (E_RNA)
where:
Base-Base interactions energy: -330.321
where: short stacking energy: -150.790
Base-Backbone interact. energy: 0.686
local terms energy: -164.960472
where:
bonds (distance) C4'-P energy: -32.106
bonds (distance) P-C4' energy: -33.890
flat angles C4'-P-C4' energy: -36.305
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: -42.987
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: 4, replica: 3
=====================================
Write number: 128
Temperature: 1.050000
Total energy: -400.974726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.974726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.192053 (E_RNA)
where:
Base-Base interactions energy: -263.010
where: short stacking energy: -118.296
Base-Backbone interact. energy: -1.356
local terms energy: -149.358372
where:
bonds (distance) C4'-P energy: -30.347
bonds (distance) P-C4' energy: -33.581
flat angles C4'-P-C4' energy: -30.888
flat angles P-C4'-P energy: -21.845
tors. eta vs tors. theta energy: -32.698
Dist. restrs. and SS energy: 9.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.533 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 128
Temperature: 1.100000
Total energy: -429.891183 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.891183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.363642 (E_RNA)
where:
Base-Base interactions energy: -290.679
where: short stacking energy: -118.743
Base-Backbone interact. energy: -0.633
local terms energy: -146.051484
where:
bonds (distance) C4'-P energy: -19.018
bonds (distance) P-C4' energy: -36.252
flat angles C4'-P-C4' energy: -30.802
flat angles P-C4'-P energy: -19.651
tors. eta vs tors. theta energy: -40.328
Dist. restrs. and SS energy: 7.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 128
Temperature: 1.150000
Total energy: -340.413067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.413067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.124156 (E_RNA)
where:
Base-Base interactions energy: -217.060
where: short stacking energy: -100.059
Base-Backbone interact. energy: -0.264
local terms energy: -131.799802
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -32.283
flat angles C4'-P-C4' energy: -25.899
flat angles P-C4'-P energy: -17.439
tors. eta vs tors. theta energy: -34.516
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: 7, replica: 2
=====================================
Write number: 128
Temperature: 1.200000
Total energy: -293.308416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.308416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.180603 (E_RNA)
where:
Base-Base interactions energy: -197.483
where: short stacking energy: -96.725
Base-Backbone interact. energy: 2.211
local terms energy: -114.908711
where:
bonds (distance) C4'-P energy: -29.686
bonds (distance) P-C4' energy: -26.264
flat angles C4'-P-C4' energy: -27.366
flat angles P-C4'-P energy: -10.102
tors. eta vs tors. theta energy: -21.491
Dist. restrs. and SS energy: 16.872 (S_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: 128
Temperature: 1.250000
Total energy: -160.012274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.012274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.928162 (E_RNA)
where:
Base-Base interactions energy: -82.006
where: short stacking energy: -53.507
Base-Backbone interact. energy: -0.479
local terms energy: -99.442699
where:
bonds (distance) C4'-P energy: -23.220
bonds (distance) P-C4' energy: -34.647
flat angles C4'-P-C4' energy: -21.946
flat angles P-C4'-P energy: -16.705
tors. eta vs tors. theta energy: -2.926
Dist. restrs. and SS energy: 21.916 (S_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: 128
Temperature: 1.300000
Total energy: -167.057180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.057180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.778028 (E_RNA)
where:
Base-Base interactions energy: -91.806
where: short stacking energy: -49.637
Base-Backbone interact. energy: -0.468
local terms energy: -96.516110
where:
bonds (distance) C4'-P energy: -31.452
bonds (distance) P-C4' energy: -30.290
flat angles C4'-P-C4' energy: -23.464
flat angles P-C4'-P energy: -11.164
tors. eta vs tors. theta energy: -0.146
Dist. restrs. and SS energy: 19.721 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.012 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 128
Temperature: 1.350000
Total energy: -131.325640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.325640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.895242 (E_RNA)
where:
Base-Base interactions energy: -59.231
where: short stacking energy: -42.807
Base-Backbone interact. energy: -1.299
local terms energy: -92.470142
where:
bonds (distance) C4'-P energy: -26.381
bonds (distance) P-C4' energy: -26.719
flat angles C4'-P-C4' energy: -25.335
flat angles P-C4'-P energy: -15.076
tors. eta vs tors. theta energy: 1.041
Dist. restrs. and SS energy: 21.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 129
Temperature: 0.900000
Total energy: -512.457588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.457588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.465088 (E_RNA)
where:
Base-Base interactions energy: -355.886
where: short stacking energy: -149.502
Base-Backbone interact. energy: 3.037
local terms energy: -173.616030
where:
bonds (distance) C4'-P energy: -34.961
bonds (distance) P-C4' energy: -28.640
flat angles C4'-P-C4' energy: -35.149
flat angles P-C4'-P energy: -28.543
tors. eta vs tors. theta energy: -46.322
Dist. restrs. and SS energy: 14.008 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 129
Temperature: 0.950000
Total energy: -487.315968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.315968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.432964 (E_RNA)
where:
Base-Base interactions energy: -344.154
where: short stacking energy: -135.639
Base-Backbone interact. energy: 0.347
local terms energy: -156.625767
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -32.174
flat angles C4'-P-C4' energy: -23.223
flat angles P-C4'-P energy: -25.897
tors. eta vs tors. theta energy: -44.409
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: 3, replica: 10
=====================================
Write number: 129
Temperature: 1.000000
Total energy: -453.591154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.591154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.555986 (E_RNA)
where:
Base-Base interactions energy: -315.755
where: short stacking energy: -139.562
Base-Backbone interact. energy: -0.415
local terms energy: -159.386363
where:
bonds (distance) C4'-P energy: -32.192
bonds (distance) P-C4' energy: -39.382
flat angles C4'-P-C4' energy: -32.231
flat angles P-C4'-P energy: -23.313
tors. eta vs tors. theta energy: -32.268
Dist. restrs. and SS energy: 21.965 (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: 1
=====================================
Write number: 129
Temperature: 1.050000
Total energy: -454.819881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.819881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.838963 (E_RNA)
where:
Base-Base interactions energy: -301.336
where: short stacking energy: -116.239
Base-Backbone interact. energy: -1.642
local terms energy: -162.860470
where:
bonds (distance) C4'-P energy: -32.876
bonds (distance) P-C4' energy: -33.043
flat angles C4'-P-C4' energy: -29.452
flat angles P-C4'-P energy: -24.496
tors. eta vs tors. theta energy: -42.994
Dist. restrs. and SS energy: 11.019 (S_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: 129
Temperature: 1.100000
Total energy: -405.887977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.887977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.174317 (E_RNA)
where:
Base-Base interactions energy: -273.677
where: short stacking energy: -112.498
Base-Backbone interact. energy: -0.781
local terms energy: -147.716095
where:
bonds (distance) C4'-P energy: -32.329
bonds (distance) P-C4' energy: -35.542
flat angles C4'-P-C4' energy: -30.968
flat angles P-C4'-P energy: -19.860
tors. eta vs tors. theta energy: -29.017
Dist. restrs. and SS energy: 16.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 129
Temperature: 1.150000
Total energy: -308.154363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.154363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.583920 (E_RNA)
where:
Base-Base interactions energy: -189.975
where: short stacking energy: -75.214
Base-Backbone interact. energy: -0.986
local terms energy: -124.623190
where:
bonds (distance) C4'-P energy: -30.269
bonds (distance) P-C4' energy: -26.083
flat angles C4'-P-C4' energy: -23.176
flat angles P-C4'-P energy: -18.467
tors. eta vs tors. theta energy: -26.628
Dist. restrs. and SS energy: 7.430 (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: 2
=====================================
Write number: 129
Temperature: 1.200000
Total energy: -309.281963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.281963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.413127 (E_RNA)
where:
Base-Base interactions energy: -203.599
where: short stacking energy: -98.753
Base-Backbone interact. energy: -0.641
local terms energy: -126.172517
where:
bonds (distance) C4'-P energy: -20.598
bonds (distance) P-C4' energy: -33.504
flat angles C4'-P-C4' energy: -28.727
flat angles P-C4'-P energy: -22.625
tors. eta vs tors. theta energy: -20.719
Dist. restrs. and SS energy: 21.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 129
Temperature: 1.250000
Total energy: -174.189401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.189401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.533392 (E_RNA)
where:
Base-Base interactions energy: -80.343
where: short stacking energy: -52.708
Base-Backbone interact. energy: -2.137
local terms energy: -106.053872
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -33.046
flat angles C4'-P-C4' energy: -25.285
flat angles P-C4'-P energy: -15.814
tors. eta vs tors. theta energy: -5.397
Dist. restrs. and SS energy: 14.344 (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: 6
=====================================
Write number: 129
Temperature: 1.300000
Total energy: -185.159233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.159233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.049562 (E_RNA)
where:
Base-Base interactions energy: -86.133
where: short stacking energy: -40.224
Base-Backbone interact. energy: -1.234
local terms energy: -108.682540
where:
bonds (distance) C4'-P energy: -32.943
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -24.542
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -3.896
Dist. restrs. and SS energy: 10.890 (S_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: 129
Temperature: 1.350000
Total energy: -152.166969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.166969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.493497 (E_RNA)
where:
Base-Base interactions energy: -72.288
where: short stacking energy: -54.748
Base-Backbone interact. energy: -0.442
local terms energy: -91.991275
where:
bonds (distance) C4'-P energy: -21.014
bonds (distance) P-C4' energy: -25.673
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -13.893
tors. eta vs tors. theta energy: -1.494
Dist. restrs. and SS energy: 11.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.228 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 130
Temperature: 0.900000
Total energy: -506.479604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.479604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.084908 (E_RNA)
where:
Base-Base interactions energy: -345.681
where: short stacking energy: -148.984
Base-Backbone interact. energy: 0.113
local terms energy: -177.516545
where:
bonds (distance) C4'-P energy: -37.736
bonds (distance) P-C4' energy: -32.902
flat angles C4'-P-C4' energy: -40.130
flat angles P-C4'-P energy: -24.276
tors. eta vs tors. theta energy: -42.473
Dist. restrs. and SS energy: 16.605 (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: 9
=====================================
Write number: 130
Temperature: 0.950000
Total energy: -508.527969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.527969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.569603 (E_RNA)
where:
Base-Base interactions energy: -355.499
where: short stacking energy: -151.238
Base-Backbone interact. energy: -0.172
local terms energy: -165.899242
where:
bonds (distance) C4'-P energy: -31.009
bonds (distance) P-C4' energy: -29.243
flat angles C4'-P-C4' energy: -34.361
flat angles P-C4'-P energy: -25.851
tors. eta vs tors. theta energy: -45.435
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: 3, replica: 10
=====================================
Write number: 130
Temperature: 1.000000
Total energy: -440.229329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.229329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.094563 (E_RNA)
where:
Base-Base interactions energy: -322.444
where: short stacking energy: -117.600
Base-Backbone interact. energy: -0.957
local terms energy: -137.694427
where:
bonds (distance) C4'-P energy: -24.502
bonds (distance) P-C4' energy: -26.470
flat angles C4'-P-C4' energy: -35.614
flat angles P-C4'-P energy: -20.431
tors. eta vs tors. theta energy: -30.677
Dist. restrs. and SS energy: 20.865 (S_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: 130
Temperature: 1.050000
Total energy: -398.216537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.216537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.961098 (E_RNA)
where:
Base-Base interactions energy: -249.696
where: short stacking energy: -119.971
Base-Backbone interact. energy: 0.107
local terms energy: -158.372974
where:
bonds (distance) C4'-P energy: -30.891
bonds (distance) P-C4' energy: -33.312
flat angles C4'-P-C4' energy: -30.241
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -37.075
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: 5, replica: 3
=====================================
Write number: 130
Temperature: 1.100000
Total energy: -413.669227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.669227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.659043 (E_RNA)
where:
Base-Base interactions energy: -283.094
where: short stacking energy: -112.392
Base-Backbone interact. energy: -1.033
local terms energy: -139.531935
where:
bonds (distance) C4'-P energy: -21.239
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -34.145
flat angles P-C4'-P energy: -19.729
tors. eta vs tors. theta energy: -33.382
Dist. restrs. and SS energy: 9.990 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 130
Temperature: 1.150000
Total energy: -339.383591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.383591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.192821 (E_RNA)
where:
Base-Base interactions energy: -218.627
where: short stacking energy: -104.544
Base-Backbone interact. energy: 0.769
local terms energy: -133.334374
where:
bonds (distance) C4'-P energy: -28.539
bonds (distance) P-C4' energy: -26.805
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -23.144
tors. eta vs tors. theta energy: -24.548
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: 7, replica: 2
=====================================
Write number: 130
Temperature: 1.200000
Total energy: -309.582499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.582499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.555663 (E_RNA)
where:
Base-Base interactions energy: -201.369
where: short stacking energy: -87.088
Base-Backbone interact. energy: -1.466
local terms energy: -130.720101
where:
bonds (distance) C4'-P energy: -24.633
bonds (distance) P-C4' energy: -35.323
flat angles C4'-P-C4' energy: -32.350
flat angles P-C4'-P energy: -26.548
tors. eta vs tors. theta energy: -11.866
Dist. restrs. and SS energy: 23.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 130
Temperature: 1.250000
Total energy: -192.786828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.786828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.688268 (E_RNA)
where:
Base-Base interactions energy: -108.523
where: short stacking energy: -58.607
Base-Backbone interact. energy: -0.501
local terms energy: -92.211860
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -27.781
flat angles C4'-P-C4' energy: -21.718
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -4.232
Dist. restrs. and SS energy: 7.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.548 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 130
Temperature: 1.300000
Total energy: -180.386870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.386870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.213259 (E_RNA)
where:
Base-Base interactions energy: -110.602
where: short stacking energy: -62.405
Base-Backbone interact. energy: -0.835
local terms energy: -93.776148
where:
bonds (distance) C4'-P energy: -25.724
bonds (distance) P-C4' energy: -29.227
flat angles C4'-P-C4' energy: -23.546
flat angles P-C4'-P energy: -9.585
tors. eta vs tors. theta energy: -5.694
Dist. restrs. and SS energy: 24.826 (S_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: -153.658570 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.658570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.860110 (E_RNA)
where:
Base-Base interactions energy: -57.967
where: short stacking energy: -31.227
Base-Backbone interact. energy: -0.706
local terms energy: -105.187070
where:
bonds (distance) C4'-P energy: -29.897
bonds (distance) P-C4' energy: -34.686
flat angles C4'-P-C4' energy: -29.004
flat angles P-C4'-P energy: -16.240
tors. eta vs tors. theta energy: 4.640
Dist. restrs. and SS energy: 10.202 (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: 4
=====================================
Write number: 131
Temperature: 0.900000
Total energy: -507.133422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.133422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.889543 (E_RNA)
where:
Base-Base interactions energy: -351.517
where: short stacking energy: -166.137
Base-Backbone interact. energy: -0.316
local terms energy: -169.056547
where:
bonds (distance) C4'-P energy: -30.399
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -36.232
flat angles P-C4'-P energy: -22.195
tors. eta vs tors. theta energy: -46.522
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: 2, replica: 9
=====================================
Write number: 131
Temperature: 0.950000
Total energy: -500.108204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.108204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.689380 (E_RNA)
where:
Base-Base interactions energy: -354.943
where: short stacking energy: -148.582
Base-Backbone interact. energy: -1.041
local terms energy: -155.704946
where:
bonds (distance) C4'-P energy: -22.178
bonds (distance) P-C4' energy: -36.425
flat angles C4'-P-C4' energy: -29.831
flat angles P-C4'-P energy: -24.350
tors. eta vs tors. theta energy: -42.921
Dist. restrs. and SS energy: 11.581 (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: 10
=====================================
Write number: 131
Temperature: 1.000000
Total energy: -432.666476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.666476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.227922 (E_RNA)
where:
Base-Base interactions energy: -297.851
where: short stacking energy: -130.041
Base-Backbone interact. energy: -1.119
local terms energy: -154.258091
where:
bonds (distance) C4'-P energy: -32.846
bonds (distance) P-C4' energy: -31.661
flat angles C4'-P-C4' energy: -38.714
flat angles P-C4'-P energy: -21.071
tors. eta vs tors. theta energy: -29.966
Dist. restrs. and SS energy: 20.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 131
Temperature: 1.050000
Total energy: -422.663867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.663867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.608931 (E_RNA)
where:
Base-Base interactions energy: -274.928
where: short stacking energy: -113.315
Base-Backbone interact. energy: -2.492
local terms energy: -154.906456
where:
bonds (distance) C4'-P energy: -28.128
bonds (distance) P-C4' energy: -34.915
flat angles C4'-P-C4' energy: -33.019
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -33.891
Dist. restrs. and SS energy: 8.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.717 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 131
Temperature: 1.100000
Total energy: -405.914496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.914496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.338453 (E_RNA)
where:
Base-Base interactions energy: -269.268
where: short stacking energy: -119.399
Base-Backbone interact. energy: -1.780
local terms energy: -144.289683
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -23.816
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -18.024
tors. eta vs tors. theta energy: -34.898
Dist. restrs. and SS energy: 9.424 (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: 2
=====================================
Write number: 131
Temperature: 1.150000
Total energy: -330.838573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.838573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.092483 (E_RNA)
where:
Base-Base interactions energy: -219.025
where: short stacking energy: -104.150
Base-Backbone interact. energy: -2.749
local terms energy: -125.318156
where:
bonds (distance) C4'-P energy: -25.339
bonds (distance) P-C4' energy: -26.864
flat angles C4'-P-C4' energy: -31.998
flat angles P-C4'-P energy: -11.399
tors. eta vs tors. theta energy: -29.718
Dist. restrs. and SS energy: 16.254 (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: 5
=====================================
Write number: 131
Temperature: 1.200000
Total energy: -325.263192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.263192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.822192 (E_RNA)
where:
Base-Base interactions energy: -207.035
where: short stacking energy: -77.660
Base-Backbone interact. energy: -0.358
local terms energy: -127.429641
where:
bonds (distance) C4'-P energy: -23.464
bonds (distance) P-C4' energy: -29.011
flat angles C4'-P-C4' energy: -27.020
flat angles P-C4'-P energy: -25.410
tors. eta vs tors. theta energy: -22.523
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: 8, replica: 6
=====================================
Write number: 131
Temperature: 1.250000
Total energy: -206.633629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.633629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.899791 (E_RNA)
where:
Base-Base interactions energy: -108.186
where: short stacking energy: -52.324
Base-Backbone interact. energy: 0.175
local terms energy: -114.889484
where:
bonds (distance) C4'-P energy: -30.777
bonds (distance) P-C4' energy: -33.919
flat angles C4'-P-C4' energy: -28.182
flat angles P-C4'-P energy: -14.558
tors. eta vs tors. theta energy: -7.453
Dist. restrs. and SS energy: 16.266 (S_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: 131
Temperature: 1.300000
Total energy: -150.816182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.816182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.146669 (E_RNA)
where:
Base-Base interactions energy: -53.565
where: short stacking energy: -39.064
Base-Backbone interact. energy: -0.606
local terms energy: -109.976558
where:
bonds (distance) C4'-P energy: -34.526
bonds (distance) P-C4' energy: -28.803
flat angles C4'-P-C4' energy: -24.130
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: 1.265
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: 10, replica: 8
=====================================
Write number: 131
Temperature: 1.350000
Total energy: -145.120941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.120941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.553436 (E_RNA)
where:
Base-Base interactions energy: -53.822
where: short stacking energy: -39.825
Base-Backbone interact. energy: -1.580
local terms energy: -107.151270
where:
bonds (distance) C4'-P energy: -30.742
bonds (distance) P-C4' energy: -35.182
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: 3.381
Dist. restrs. and SS energy: 17.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 9
=====================================
Write number: 132
Temperature: 0.900000
Total energy: -511.578204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.578204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.773893 (E_RNA)
where:
Base-Base interactions energy: -359.150
where: short stacking energy: -144.056
Base-Backbone interact. energy: -0.919
local terms energy: -160.704806
where:
bonds (distance) C4'-P energy: -29.045
bonds (distance) P-C4' energy: -29.500
flat angles C4'-P-C4' energy: -34.808
flat angles P-C4'-P energy: -22.208
tors. eta vs tors. theta energy: -45.143
Dist. restrs. and SS energy: 9.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 132
Temperature: 0.950000
Total energy: -487.000011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.000011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.050765 (E_RNA)
where:
Base-Base interactions energy: -350.691
where: short stacking energy: -140.602
Base-Backbone interact. energy: 3.735
local terms energy: -153.095392
where:
bonds (distance) C4'-P energy: -30.590
bonds (distance) P-C4' energy: -33.042
flat angles C4'-P-C4' energy: -35.717
flat angles P-C4'-P energy: -11.680
tors. eta vs tors. theta energy: -42.066
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: 3, replica: 3
=====================================
Write number: 132
Temperature: 1.000000
Total energy: -464.748506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.748506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.827395 (E_RNA)
where:
Base-Base interactions energy: -316.692
where: short stacking energy: -113.248
Base-Backbone interact. energy: -1.141
local terms energy: -158.994250
where:
bonds (distance) C4'-P energy: -34.335
bonds (distance) P-C4' energy: -33.866
flat angles C4'-P-C4' energy: -34.163
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -35.732
Dist. restrs. and SS energy: 12.079 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 132
Temperature: 1.050000
Total energy: -423.676340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.676340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.168641 (E_RNA)
where:
Base-Base interactions energy: -295.340
where: short stacking energy: -115.086
Base-Backbone interact. energy: 1.814
local terms energy: -147.643144
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -35.642
flat angles C4'-P-C4' energy: -35.461
flat angles P-C4'-P energy: -20.512
tors. eta vs tors. theta energy: -30.103
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: 5, replica: 2
=====================================
Write number: 132
Temperature: 1.100000
Total energy: -330.246805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.246805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.940028 (E_RNA)
where:
Base-Base interactions energy: -205.012
where: short stacking energy: -92.883
Base-Backbone interact. energy: -1.297
local terms energy: -141.631039
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -36.143
flat angles C4'-P-C4' energy: -31.272
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -25.489
Dist. restrs. and SS energy: 17.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 132
Temperature: 1.150000
Total energy: -383.070031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.070031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.649199 (E_RNA)
where:
Base-Base interactions energy: -255.000
where: short stacking energy: -105.492
Base-Backbone interact. energy: -1.661
local terms energy: -135.988626
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -34.231
flat angles P-C4'-P energy: -16.910
tors. eta vs tors. theta energy: -27.196
Dist. restrs. and SS energy: 9.579 (S_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: 132
Temperature: 1.200000
Total energy: -374.037098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.037098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.213993 (E_RNA)
where:
Base-Base interactions energy: -247.178
where: short stacking energy: -112.132
Base-Backbone interact. energy: -0.255
local terms energy: -136.780401
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -21.962
flat angles C4'-P-C4' energy: -30.552
flat angles P-C4'-P energy: -25.413
tors. eta vs tors. theta energy: -31.159
Dist. restrs. and SS energy: 10.177 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 132
Temperature: 1.250000
Total energy: -203.355859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.355859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.018798 (E_RNA)
where:
Base-Base interactions energy: -121.868
where: short stacking energy: -58.166
Base-Backbone interact. energy: -0.966
local terms energy: -97.184885
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -30.129
flat angles C4'-P-C4' energy: -16.456
flat angles P-C4'-P energy: -15.405
tors. eta vs tors. theta energy: -6.867
Dist. restrs. and SS energy: 16.663 (S_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: 132
Temperature: 1.300000
Total energy: -178.442420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.442420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.874282 (E_RNA)
where:
Base-Base interactions energy: -93.361
where: short stacking energy: -40.601
Base-Backbone interact. energy: -0.434
local terms energy: -96.079884
where:
bonds (distance) C4'-P energy: -28.610
bonds (distance) P-C4' energy: -23.962
flat angles C4'-P-C4' energy: -28.111
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -2.544
Dist. restrs. and SS energy: 11.432 (S_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: -183.457530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.457530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.137008 (E_RNA)
where:
Base-Base interactions energy: -101.271
where: short stacking energy: -47.940
Base-Backbone interact. energy: 3.210
local terms energy: -103.075355
where:
bonds (distance) C4'-P energy: -28.066
bonds (distance) P-C4' energy: -32.647
flat angles C4'-P-C4' energy: -23.180
flat angles P-C4'-P energy: -20.379
tors. eta vs tors. theta energy: 1.196
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: 1, replica: 9
=====================================
Write number: 133
Temperature: 0.900000
Total energy: -500.528942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.528942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.968212 (E_RNA)
where:
Base-Base interactions energy: -330.662
where: short stacking energy: -140.021
Base-Backbone interact. energy: -1.065
local terms energy: -182.241382
where:
bonds (distance) C4'-P energy: -40.734
bonds (distance) P-C4' energy: -39.255
flat angles C4'-P-C4' energy: -32.077
flat angles P-C4'-P energy: -24.397
tors. eta vs tors. theta energy: -45.779
Dist. restrs. and SS energy: 13.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 133
Temperature: 0.950000
Total energy: -481.123445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.123445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.824991 (E_RNA)
where:
Base-Base interactions energy: -322.800
where: short stacking energy: -149.020
Base-Backbone interact. energy: 0.402
local terms energy: -174.426833
where:
bonds (distance) C4'-P energy: -35.415
bonds (distance) P-C4' energy: -34.401
flat angles C4'-P-C4' energy: -38.051
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -45.355
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: 3
=====================================
Write number: 133
Temperature: 1.000000
Total energy: -474.663306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.663306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.321017 (E_RNA)
where:
Base-Base interactions energy: -320.974
where: short stacking energy: -130.811
Base-Backbone interact. energy: -0.939
local terms energy: -167.408600
where:
bonds (distance) C4'-P energy: -34.857
bonds (distance) P-C4' energy: -32.843
flat angles C4'-P-C4' energy: -33.545
flat angles P-C4'-P energy: -24.874
tors. eta vs tors. theta energy: -41.289
Dist. restrs. and SS energy: 14.658 (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: 10
=====================================
Write number: 133
Temperature: 1.050000
Total energy: -416.062748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.062748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.932460 (E_RNA)
where:
Base-Base interactions energy: -293.305
where: short stacking energy: -103.233
Base-Backbone interact. energy: 0.013
local terms energy: -139.640471
where:
bonds (distance) C4'-P energy: -31.373
bonds (distance) P-C4' energy: -35.146
flat angles C4'-P-C4' energy: -29.785
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -22.200
Dist. restrs. and SS energy: 16.870 (S_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: 133
Temperature: 1.100000
Total energy: -316.996590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.996590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.480210 (E_RNA)
where:
Base-Base interactions energy: -209.190
where: short stacking energy: -97.231
Base-Backbone interact. energy: 1.994
local terms energy: -133.877660
where:
bonds (distance) C4'-P energy: -30.260
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -35.374
flat angles P-C4'-P energy: -18.134
tors. eta vs tors. theta energy: -23.611
Dist. restrs. and SS energy: 23.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 133
Temperature: 1.150000
Total energy: -366.211825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -366.211825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.593009 (E_RNA)
where:
Base-Base interactions energy: -262.554
where: short stacking energy: -96.259
Base-Backbone interact. energy: 1.930
local terms energy: -118.969205
where:
bonds (distance) C4'-P energy: -25.694
bonds (distance) P-C4' energy: -31.849
flat angles C4'-P-C4' energy: -23.156
flat angles P-C4'-P energy: -15.441
tors. eta vs tors. theta energy: -22.829
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: 7, replica: 5
=====================================
Write number: 133
Temperature: 1.200000
Total energy: -338.831111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.831111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.590315 (E_RNA)
where:
Base-Base interactions energy: -203.970
where: short stacking energy: -92.067
Base-Backbone interact. energy: -1.632
local terms energy: -143.987862
where:
bonds (distance) C4'-P energy: -34.466
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -32.605
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -30.215
Dist. restrs. and SS energy: 10.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 133
Temperature: 1.250000
Total energy: -192.488399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.488399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.913005 (E_RNA)
where:
Base-Base interactions energy: -90.660
where: short stacking energy: -48.271
Base-Backbone interact. energy: -1.450
local terms energy: -115.803696
where:
bonds (distance) C4'-P energy: -28.199
bonds (distance) P-C4' energy: -35.282
flat angles C4'-P-C4' energy: -19.591
flat angles P-C4'-P energy: -26.956
tors. eta vs tors. theta energy: -5.776
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: 9, replica: 7
=====================================
Write number: 133
Temperature: 1.300000
Total energy: -181.596427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.596427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.875943 (E_RNA)
where:
Base-Base interactions energy: -93.260
where: short stacking energy: -48.107
Base-Backbone interact. energy: -1.178
local terms energy: -97.438060
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -31.604
flat angles C4'-P-C4' energy: -23.241
flat angles P-C4'-P energy: -17.736
tors. eta vs tors. theta energy: 4.249
Dist. restrs. and SS energy: 10.280 (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: 8
=====================================
Write number: 133
Temperature: 1.350000
Total energy: -147.287655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.287655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.792110 (E_RNA)
where:
Base-Base interactions energy: -73.800
where: short stacking energy: -40.697
Base-Backbone interact. energy: -1.475
local terms energy: -93.517440
where:
bonds (distance) C4'-P energy: -22.849
bonds (distance) P-C4' energy: -29.367
flat angles C4'-P-C4' energy: -25.630
flat angles P-C4'-P energy: -16.842
tors. eta vs tors. theta energy: 1.171
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: 1, replica: 4
=====================================
Write number: 134
Temperature: 0.900000
Total energy: -491.014953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.014953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.976616 (E_RNA)
where:
Base-Base interactions energy: -333.818
where: short stacking energy: -146.177
Base-Backbone interact. energy: -0.853
local terms energy: -172.306530
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -35.609
flat angles C4'-P-C4' energy: -36.854
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -45.865
Dist. restrs. and SS energy: 15.962 (S_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: 134
Temperature: 0.950000
Total energy: -494.533116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.533116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.153655 (E_RNA)
where:
Base-Base interactions energy: -337.519
where: short stacking energy: -127.821
Base-Backbone interact. energy: -1.967
local terms energy: -166.667389
where:
bonds (distance) C4'-P energy: -35.009
bonds (distance) P-C4' energy: -33.782
flat angles C4'-P-C4' energy: -35.743
flat angles P-C4'-P energy: -18.513
tors. eta vs tors. theta energy: -43.620
Dist. restrs. and SS energy: 11.621 (S_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: 134
Temperature: 1.000000
Total energy: -449.135766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.135766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.763678 (E_RNA)
where:
Base-Base interactions energy: -307.701
where: short stacking energy: -136.517
Base-Backbone interact. energy: -1.178
local terms energy: -155.884634
where:
bonds (distance) C4'-P energy: -34.642
bonds (distance) P-C4' energy: -23.242
flat angles C4'-P-C4' energy: -36.634
flat angles P-C4'-P energy: -24.189
tors. eta vs tors. theta energy: -37.178
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: 4, replica: 10
=====================================
Write number: 134
Temperature: 1.050000
Total energy: -434.919788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.919788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.763548 (E_RNA)
where:
Base-Base interactions energy: -304.146
where: short stacking energy: -114.393
Base-Backbone interact. energy: 0.421
local terms energy: -149.038870
where:
bonds (distance) C4'-P energy: -33.934
bonds (distance) P-C4' energy: -34.172
flat angles C4'-P-C4' energy: -30.925
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -30.008
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: 5, replica: 1
=====================================
Write number: 134
Temperature: 1.100000
Total energy: -395.332938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.332938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.206043 (E_RNA)
where:
Base-Base interactions energy: -259.913
where: short stacking energy: -109.413
Base-Backbone interact. energy: -0.737
local terms energy: -147.555772
where:
bonds (distance) C4'-P energy: -22.562
bonds (distance) P-C4' energy: -36.413
flat angles C4'-P-C4' energy: -34.897
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -34.442
Dist. restrs. and SS energy: 12.873 (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: 2
=====================================
Write number: 134
Temperature: 1.150000
Total energy: -317.693149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.693149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.790614 (E_RNA)
where:
Base-Base interactions energy: -215.138
where: short stacking energy: -96.122
Base-Backbone interact. energy: 3.493
local terms energy: -125.145705
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -31.819
flat angles C4'-P-C4' energy: -30.546
flat angles P-C4'-P energy: -16.250
tors. eta vs tors. theta energy: -20.662
Dist. restrs. and SS energy: 19.097 (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: 5
=====================================
Write number: 134
Temperature: 1.200000
Total energy: -296.537082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.537082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.263332 (E_RNA)
where:
Base-Base interactions energy: -178.957
where: short stacking energy: -68.996
Base-Backbone interact. energy: -0.491
local terms energy: -124.815548
where:
bonds (distance) C4'-P energy: -25.355
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -24.535
flat angles P-C4'-P energy: -23.565
tors. eta vs tors. theta energy: -19.184
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: 8, replica: 6
=====================================
Write number: 134
Temperature: 1.250000
Total energy: -205.202064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.202064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.665232 (E_RNA)
where:
Base-Base interactions energy: -125.375
where: short stacking energy: -73.760
Base-Backbone interact. energy: -2.636
local terms energy: -91.654725
where:
bonds (distance) C4'-P energy: -23.567
bonds (distance) P-C4' energy: -25.764
flat angles C4'-P-C4' energy: -28.981
flat angles P-C4'-P energy: -10.135
tors. eta vs tors. theta energy: -3.208
Dist. restrs. and SS energy: 14.463 (S_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: -162.980581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.980581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.484793 (E_RNA)
where:
Base-Base interactions energy: -80.610
where: short stacking energy: -47.588
Base-Backbone interact. energy: -0.807
local terms energy: -101.067977
where:
bonds (distance) C4'-P energy: -24.408
bonds (distance) P-C4' energy: -25.106
flat angles C4'-P-C4' energy: -33.907
flat angles P-C4'-P energy: -16.066
tors. eta vs tors. theta energy: -1.581
Dist. restrs. and SS energy: 19.504 (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: 134
Temperature: 1.350000
Total energy: -154.093750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.093750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.543922 (E_RNA)
where:
Base-Base interactions energy: -66.222
where: short stacking energy: -44.316
Base-Backbone interact. energy: -0.511
local terms energy: -100.810941
where:
bonds (distance) C4'-P energy: -29.978
bonds (distance) P-C4' energy: -34.974
flat angles C4'-P-C4' energy: -26.526
flat angles P-C4'-P energy: -10.590
tors. eta vs tors. theta energy: 1.258
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: 1, replica: 4
=====================================
Write number: 135
Temperature: 0.900000
Total energy: -499.498126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.498126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.305757 (E_RNA)
where:
Base-Base interactions energy: -344.404
where: short stacking energy: -156.870
Base-Backbone interact. energy: -0.759
local terms energy: -171.143062
where:
bonds (distance) C4'-P energy: -40.191
bonds (distance) P-C4' energy: -28.619
flat angles C4'-P-C4' energy: -34.979
flat angles P-C4'-P energy: -20.962
tors. eta vs tors. theta energy: -46.391
Dist. restrs. and SS energy: 16.808 (S_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: 135
Temperature: 0.950000
Total energy: -470.724108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.724108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.719434 (E_RNA)
where:
Base-Base interactions energy: -324.574
where: short stacking energy: -130.367
Base-Backbone interact. energy: -1.008
local terms energy: -158.137711
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -36.481
flat angles C4'-P-C4' energy: -34.210
flat angles P-C4'-P energy: -22.932
tors. eta vs tors. theta energy: -36.275
Dist. restrs. and SS energy: 12.995 (S_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: 135
Temperature: 1.000000
Total energy: -469.764934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.764934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.766332 (E_RNA)
where:
Base-Base interactions energy: -322.190
where: short stacking energy: -137.298
Base-Backbone interact. energy: -1.336
local terms energy: -160.239748
where:
bonds (distance) C4'-P energy: -32.518
bonds (distance) P-C4' energy: -36.273
flat angles C4'-P-C4' energy: -31.705
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -39.113
Dist. restrs. and SS energy: 14.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 135
Temperature: 1.050000
Total energy: -448.733495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.733495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.703932 (E_RNA)
where:
Base-Base interactions energy: -303.021
where: short stacking energy: -127.678
Base-Backbone interact. energy: -0.472
local terms energy: -154.211741
where:
bonds (distance) C4'-P energy: -24.555
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -36.517
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -40.426
Dist. restrs. and SS energy: 8.970 (S_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: 135
Temperature: 1.100000
Total energy: -421.092964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.092964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.423002 (E_RNA)
where:
Base-Base interactions energy: -304.560
where: short stacking energy: -114.990
Base-Backbone interact. energy: -2.290
local terms energy: -131.572121
where:
bonds (distance) C4'-P energy: -32.522
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -34.700
flat angles P-C4'-P energy: -11.482
tors. eta vs tors. theta energy: -27.841
Dist. restrs. and SS energy: 17.330 (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: 135
Temperature: 1.150000
Total energy: -334.301503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.301503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.845051 (E_RNA)
where:
Base-Base interactions energy: -219.772
where: short stacking energy: -109.256
Base-Backbone interact. energy: -1.180
local terms energy: -138.892332
where:
bonds (distance) C4'-P energy: -37.630
bonds (distance) P-C4' energy: -28.455
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -14.228
tors. eta vs tors. theta energy: -28.261
Dist. restrs. and SS energy: 25.544 (S_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: 135
Temperature: 1.200000
Total energy: -300.707012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.707012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.905486 (E_RNA)
where:
Base-Base interactions energy: -200.323
where: short stacking energy: -98.032
Base-Backbone interact. energy: 0.008
local terms energy: -111.590119
where:
bonds (distance) C4'-P energy: -21.165
bonds (distance) P-C4' energy: -24.801
flat angles C4'-P-C4' energy: -26.757
flat angles P-C4'-P energy: -14.978
tors. eta vs tors. theta energy: -23.889
Dist. restrs. and SS energy: 11.198 (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: 6
=====================================
Write number: 135
Temperature: 1.250000
Total energy: -226.461997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.461997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.431364 (E_RNA)
where:
Base-Base interactions energy: -129.099
where: short stacking energy: -74.298
Base-Backbone interact. energy: -1.876
local terms energy: -106.455898
where:
bonds (distance) C4'-P energy: -19.319
bonds (distance) P-C4' energy: -34.439
flat angles C4'-P-C4' energy: -27.764
flat angles P-C4'-P energy: -14.827
tors. eta vs tors. theta energy: -10.106
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: 9, replica: 8
=====================================
Write number: 135
Temperature: 1.300000
Total energy: -221.012169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.012169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.901691 (E_RNA)
where:
Base-Base interactions energy: -125.589
where: short stacking energy: -42.908
Base-Backbone interact. energy: -2.102
local terms energy: -105.210850
where:
bonds (distance) C4'-P energy: -28.689
bonds (distance) P-C4' energy: -29.086
flat angles C4'-P-C4' energy: -28.021
flat angles P-C4'-P energy: -19.027
tors. eta vs tors. theta energy: -0.386
Dist. restrs. and SS energy: 11.890 (S_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: 135
Temperature: 1.350000
Total energy: -142.528284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.528284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.298772 (E_RNA)
where:
Base-Base interactions energy: -71.805
where: short stacking energy: -28.192
Base-Backbone interact. energy: -0.086
local terms energy: -84.407642
where:
bonds (distance) C4'-P energy: -21.926
bonds (distance) P-C4' energy: -25.359
flat angles C4'-P-C4' energy: -18.799
flat angles P-C4'-P energy: -20.349
tors. eta vs tors. theta energy: 2.026
Dist. restrs. and SS energy: 13.770 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 136
Temperature: 0.900000
Total energy: -515.346235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.346235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.879259 (E_RNA)
where:
Base-Base interactions energy: -346.147
where: short stacking energy: -161.764
Base-Backbone interact. energy: -1.888
local terms energy: -182.844017
where:
bonds (distance) C4'-P energy: -37.643
bonds (distance) P-C4' energy: -32.747
flat angles C4'-P-C4' energy: -35.883
flat angles P-C4'-P energy: -28.117
tors. eta vs tors. theta energy: -48.456
Dist. restrs. and SS energy: 15.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 136
Temperature: 0.950000
Total energy: -475.059231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.059231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.172144 (E_RNA)
where:
Base-Base interactions energy: -330.249
where: short stacking energy: -133.695
Base-Backbone interact. energy: -1.203
local terms energy: -155.720241
where:
bonds (distance) C4'-P energy: -35.445
bonds (distance) P-C4' energy: -29.529
flat angles C4'-P-C4' energy: -36.185
flat angles P-C4'-P energy: -17.095
tors. eta vs tors. theta energy: -37.466
Dist. restrs. and SS energy: 12.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 136
Temperature: 1.000000
Total energy: -470.800167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.800167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.540407 (E_RNA)
where:
Base-Base interactions energy: -324.201
where: short stacking energy: -150.650
Base-Backbone interact. energy: 2.387
local terms energy: -159.726418
where:
bonds (distance) C4'-P energy: -27.909
bonds (distance) P-C4' energy: -37.503
flat angles C4'-P-C4' energy: -36.171
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -43.180
Dist. restrs. and SS energy: 10.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 136
Temperature: 1.050000
Total energy: -443.477469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.477469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.908605 (E_RNA)
where:
Base-Base interactions energy: -295.230
where: short stacking energy: -130.339
Base-Backbone interact. energy: -0.847
local terms energy: -157.831225
where:
bonds (distance) C4'-P energy: -34.818
bonds (distance) P-C4' energy: -40.253
flat angles C4'-P-C4' energy: -26.569
flat angles P-C4'-P energy: -15.419
tors. eta vs tors. theta energy: -40.771
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: 5, replica: 10
=====================================
Write number: 136
Temperature: 1.100000
Total energy: -417.903744 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.903744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.296537 (E_RNA)
where:
Base-Base interactions energy: -303.569
where: short stacking energy: -122.426
Base-Backbone interact. energy: -1.630
local terms energy: -129.098165
where:
bonds (distance) C4'-P energy: -22.313
bonds (distance) P-C4' energy: -32.769
flat angles C4'-P-C4' energy: -31.281
flat angles P-C4'-P energy: -12.847
tors. eta vs tors. theta energy: -29.889
Dist. restrs. and SS energy: 16.393 (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: 2
=====================================
Write number: 136
Temperature: 1.150000
Total energy: -313.452903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.452903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.088052 (E_RNA)
where:
Base-Base interactions energy: -210.649
where: short stacking energy: -97.203
Base-Backbone interact. energy: -1.102
local terms energy: -119.453976
where:
bonds (distance) C4'-P energy: -30.018
bonds (distance) P-C4' energy: -32.698
flat angles C4'-P-C4' energy: -24.270
flat angles P-C4'-P energy: -13.183
tors. eta vs tors. theta energy: -19.285
Dist. restrs. and SS energy: 17.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.117 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 136
Temperature: 1.200000
Total energy: -309.112919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.112919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.516217 (E_RNA)
where:
Base-Base interactions energy: -197.339
where: short stacking energy: -94.996
Base-Backbone interact. energy: -0.800
local terms energy: -123.378099
where:
bonds (distance) C4'-P energy: -25.913
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -25.989
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -25.878
Dist. restrs. and SS energy: 12.403 (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: 6
=====================================
Write number: 136
Temperature: 1.250000
Total energy: -225.141439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.141439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.597304 (E_RNA)
where:
Base-Base interactions energy: -129.169
where: short stacking energy: -55.133
Base-Backbone interact. energy: -0.684
local terms energy: -107.744765
where:
bonds (distance) C4'-P energy: -38.147
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -25.130
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -0.194
Dist. restrs. and SS energy: 12.456 (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: 136
Temperature: 1.300000
Total energy: -195.887860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.887860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.088927 (E_RNA)
where:
Base-Base interactions energy: -104.770
where: short stacking energy: -51.254
Base-Backbone interact. energy: 0.566
local terms energy: -103.885051
where:
bonds (distance) C4'-P energy: -25.467
bonds (distance) P-C4' energy: -28.811
flat angles C4'-P-C4' energy: -21.236
flat angles P-C4'-P energy: -20.406
tors. eta vs tors. theta energy: -7.966
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: 10, replica: 8
=====================================
Write number: 136
Temperature: 1.350000
Total energy: -209.853079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.853079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.485294 (E_RNA)
where:
Base-Base interactions energy: -130.545
where: short stacking energy: -63.633
Base-Backbone interact. energy: -1.218
local terms energy: -95.721992
where:
bonds (distance) C4'-P energy: -30.980
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -19.281
flat angles P-C4'-P energy: -12.942
tors. eta vs tors. theta energy: -2.816
Dist. restrs. and SS energy: 17.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 137
Temperature: 0.900000
Total energy: -493.858858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.858858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.781264 (E_RNA)
where:
Base-Base interactions energy: -346.814
where: short stacking energy: -151.413
Base-Backbone interact. energy: -0.739
local terms energy: -163.227939
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -29.329
flat angles C4'-P-C4' energy: -35.622
flat angles P-C4'-P energy: -21.028
tors. eta vs tors. theta energy: -49.579
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: 2, replica: 9
=====================================
Write number: 137
Temperature: 0.950000
Total energy: -483.759984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.759984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.217366 (E_RNA)
where:
Base-Base interactions energy: -332.513
where: short stacking energy: -143.779
Base-Backbone interact. energy: 0.928
local terms energy: -164.632607
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -27.909
flat angles C4'-P-C4' energy: -38.009
flat angles P-C4'-P energy: -25.445
tors. eta vs tors. theta energy: -41.485
Dist. restrs. and SS energy: 12.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 137
Temperature: 1.000000
Total energy: -474.922890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.922890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.286924 (E_RNA)
where:
Base-Base interactions energy: -325.639
where: short stacking energy: -133.888
Base-Backbone interact. energy: -1.470
local terms energy: -160.178429
where:
bonds (distance) C4'-P energy: -33.490
bonds (distance) P-C4' energy: -28.835
flat angles C4'-P-C4' energy: -37.643
flat angles P-C4'-P energy: -18.462
tors. eta vs tors. theta energy: -41.748
Dist. restrs. and SS energy: 12.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 137
Temperature: 1.050000
Total energy: -430.325269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.325269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.850681 (E_RNA)
where:
Base-Base interactions energy: -312.405
where: short stacking energy: -115.834
Base-Backbone interact. energy: 4.460
local terms energy: -138.905129
where:
bonds (distance) C4'-P energy: -25.817
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -31.597
flat angles P-C4'-P energy: -20.250
tors. eta vs tors. theta energy: -25.750
Dist. restrs. and SS energy: 16.525 (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: 1
=====================================
Write number: 137
Temperature: 1.100000
Total energy: -396.742297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.742297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.380947 (E_RNA)
where:
Base-Base interactions energy: -272.149
where: short stacking energy: -114.978
Base-Backbone interact. energy: 2.596
local terms energy: -133.828597
where:
bonds (distance) C4'-P energy: -30.247
bonds (distance) P-C4' energy: -24.826
flat angles C4'-P-C4' energy: -23.769
flat angles P-C4'-P energy: -21.422
tors. eta vs tors. theta energy: -33.564
Dist. restrs. and SS energy: 6.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 137
Temperature: 1.150000
Total energy: -306.909133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.909133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.831146 (E_RNA)
where:
Base-Base interactions energy: -190.415
where: short stacking energy: -88.105
Base-Backbone interact. energy: -1.007
local terms energy: -134.409373
where:
bonds (distance) C4'-P energy: -27.810
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -36.907
flat angles P-C4'-P energy: -21.002
tors. eta vs tors. theta energy: -19.476
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: 5
=====================================
Write number: 137
Temperature: 1.200000
Total energy: -296.002292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.002292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.016847 (E_RNA)
where:
Base-Base interactions energy: -183.950
where: short stacking energy: -99.616
Base-Backbone interact. energy: -1.354
local terms energy: -126.712938
where:
bonds (distance) C4'-P energy: -33.688
bonds (distance) P-C4' energy: -23.950
flat angles C4'-P-C4' energy: -21.827
flat angles P-C4'-P energy: -16.108
tors. eta vs tors. theta energy: -31.139
Dist. restrs. and SS energy: 16.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 137
Temperature: 1.250000
Total energy: -225.591919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.591919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.833788 (E_RNA)
where:
Base-Base interactions energy: -134.697
where: short stacking energy: -70.795
Base-Backbone interact. energy: -0.390
local terms energy: -108.747305
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -35.787
flat angles C4'-P-C4' energy: -21.648
flat angles P-C4'-P energy: -9.488
tors. eta vs tors. theta energy: -15.616
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: 9, replica: 7
=====================================
Write number: 137
Temperature: 1.300000
Total energy: -156.964725 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.964725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.162370 (E_RNA)
where:
Base-Base interactions energy: -70.819
where: short stacking energy: -52.264
Base-Backbone interact. energy: -0.750
local terms energy: -99.593735
where:
bonds (distance) C4'-P energy: -30.569
bonds (distance) P-C4' energy: -35.150
flat angles C4'-P-C4' energy: -20.531
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: -0.502
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: 10, replica: 8
=====================================
Write number: 137
Temperature: 1.350000
Total energy: -150.230226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.230226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.426165 (E_RNA)
where:
Base-Base interactions energy: -64.239
where: short stacking energy: -30.443
Base-Backbone interact. energy: 0.271
local terms energy: -102.459002
where:
bonds (distance) C4'-P energy: -33.568
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -22.873
flat angles P-C4'-P energy: -14.532
tors. eta vs tors. theta energy: 2.543
Dist. restrs. and SS energy: 16.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 138
Temperature: 0.900000
Total energy: -493.291124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.291124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.051678 (E_RNA)
where:
Base-Base interactions energy: -333.750
where: short stacking energy: -153.358
Base-Backbone interact. energy: -1.094
local terms energy: -174.207653
where:
bonds (distance) C4'-P energy: -38.009
bonds (distance) P-C4' energy: -33.804
flat angles C4'-P-C4' energy: -34.009
flat angles P-C4'-P energy: -25.413
tors. eta vs tors. theta energy: -42.971
Dist. restrs. and SS energy: 15.761 (S_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: 138
Temperature: 0.950000
Total energy: -494.117267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.117267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.963703 (E_RNA)
where:
Base-Base interactions energy: -344.284
where: short stacking energy: -148.601
Base-Backbone interact. energy: -1.307
local terms energy: -160.372107
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -35.483
flat angles C4'-P-C4' energy: -35.097
flat angles P-C4'-P energy: -20.025
tors. eta vs tors. theta energy: -40.438
Dist. restrs. and SS energy: 11.846 (S_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: 138
Temperature: 1.000000
Total energy: -456.697948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.697948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.000005 (E_RNA)
where:
Base-Base interactions energy: -311.705
where: short stacking energy: -123.446
Base-Backbone interact. energy: -0.617
local terms energy: -154.677729
where:
bonds (distance) C4'-P energy: -34.385
bonds (distance) P-C4' energy: -28.877
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -21.762
tors. eta vs tors. theta energy: -35.036
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: 138
Temperature: 1.050000
Total energy: -414.828379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.828379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.552831 (E_RNA)
where:
Base-Base interactions energy: -285.393
where: short stacking energy: -114.725
Base-Backbone interact. energy: -0.216
local terms energy: -146.943626
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -34.822
flat angles C4'-P-C4' energy: -33.264
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -25.661
Dist. restrs. and SS energy: 17.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 138
Temperature: 1.100000
Total energy: -390.106383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.106383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.176554 (E_RNA)
where:
Base-Base interactions energy: -258.985
where: short stacking energy: -112.071
Base-Backbone interact. energy: -0.648
local terms energy: -141.543483
where:
bonds (distance) C4'-P energy: -32.559
bonds (distance) P-C4' energy: -32.761
flat angles C4'-P-C4' energy: -28.795
flat angles P-C4'-P energy: -14.192
tors. eta vs tors. theta energy: -33.237
Dist. restrs. and SS energy: 11.070 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 138
Temperature: 1.150000
Total energy: -333.737780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.737780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -355.104050 (E_RNA)
where:
Base-Base interactions energy: -211.776
where: short stacking energy: -101.371
Base-Backbone interact. energy: -1.804
local terms energy: -141.524084
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -33.565
flat angles C4'-P-C4' energy: -32.612
flat angles P-C4'-P energy: -18.445
tors. eta vs tors. theta energy: -25.002
Dist. restrs. and SS energy: 21.366 (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: 138
Temperature: 1.200000
Total energy: -265.318228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.318228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.493050 (E_RNA)
where:
Base-Base interactions energy: -154.182
where: short stacking energy: -80.336
Base-Backbone interact. energy: -1.111
local terms energy: -123.200763
where:
bonds (distance) C4'-P energy: -33.097
bonds (distance) P-C4' energy: -25.828
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: -17.532
Dist. restrs. and SS energy: 13.175 (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: 138
Temperature: 1.250000
Total energy: -195.882956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.882956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.249506 (E_RNA)
where:
Base-Base interactions energy: -120.865
where: short stacking energy: -54.915
Base-Backbone interact. energy: 2.802
local terms energy: -97.186610
where:
bonds (distance) C4'-P energy: -23.581
bonds (distance) P-C4' energy: -31.381
flat angles C4'-P-C4' energy: -29.570
flat angles P-C4'-P energy: -14.642
tors. eta vs tors. theta energy: 1.989
Dist. restrs. and SS energy: 19.367 (S_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: 138
Temperature: 1.300000
Total energy: -166.603546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.603546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.848103 (E_RNA)
where:
Base-Base interactions energy: -79.808
where: short stacking energy: -42.788
Base-Backbone interact. energy: 0.611
local terms energy: -111.650931
where:
bonds (distance) C4'-P energy: -35.552
bonds (distance) P-C4' energy: -32.880
flat angles C4'-P-C4' energy: -25.748
flat angles P-C4'-P energy: -10.514
tors. eta vs tors. theta energy: -6.957
Dist. restrs. and SS energy: 24.245 (S_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: -150.312976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.312976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.273319 (E_RNA)
where:
Base-Base interactions energy: -71.106
where: short stacking energy: -27.283
Base-Backbone interact. energy: -1.049
local terms energy: -92.118315
where:
bonds (distance) C4'-P energy: -36.012
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -7.324
tors. eta vs tors. theta energy: 6.638
Dist. restrs. and SS energy: 13.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 139
Temperature: 0.900000
Total energy: -496.516373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.516373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.765144 (E_RNA)
where:
Base-Base interactions energy: -336.570
where: short stacking energy: -149.701
Base-Backbone interact. energy: -0.916
local terms energy: -173.279306
where:
bonds (distance) C4'-P energy: -30.418
bonds (distance) P-C4' energy: -31.816
flat angles C4'-P-C4' energy: -36.672
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -46.002
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: 2, replica: 9
=====================================
Write number: 139
Temperature: 0.950000
Total energy: -480.665005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.665005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.865132 (E_RNA)
where:
Base-Base interactions energy: -332.797
where: short stacking energy: -146.342
Base-Backbone interact. energy: -0.739
local terms energy: -159.292614
where:
bonds (distance) C4'-P energy: -30.889
bonds (distance) P-C4' energy: -27.288
flat angles C4'-P-C4' energy: -38.804
flat angles P-C4'-P energy: -16.406
tors. eta vs tors. theta energy: -45.905
Dist. restrs. and SS energy: 11.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.963 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 139
Temperature: 1.000000
Total energy: -474.106749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.106749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.468954 (E_RNA)
where:
Base-Base interactions energy: -340.299
where: short stacking energy: -144.902
Base-Backbone interact. energy: -1.176
local terms energy: -142.994337
where:
bonds (distance) C4'-P energy: -32.825
bonds (distance) P-C4' energy: -18.369
flat angles C4'-P-C4' energy: -34.438
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -38.576
Dist. restrs. and SS energy: 10.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 139
Temperature: 1.050000
Total energy: -438.494941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.494941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.513589 (E_RNA)
where:
Base-Base interactions energy: -299.015
where: short stacking energy: -118.121
Base-Backbone interact. energy: -0.290
local terms energy: -150.208100
where:
bonds (distance) C4'-P energy: -28.801
bonds (distance) P-C4' energy: -34.695
flat angles C4'-P-C4' energy: -29.944
flat angles P-C4'-P energy: -20.460
tors. eta vs tors. theta energy: -36.308
Dist. restrs. and SS energy: 11.019 (S_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: -415.041197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.041197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.306132 (E_RNA)
where:
Base-Base interactions energy: -275.965
where: short stacking energy: -121.057
Base-Backbone interact. energy: 1.429
local terms energy: -159.769459
where:
bonds (distance) C4'-P energy: -31.886
bonds (distance) P-C4' energy: -30.330
flat angles C4'-P-C4' energy: -39.420
flat angles P-C4'-P energy: -23.860
tors. eta vs tors. theta energy: -34.274
Dist. restrs. and SS energy: 19.265 (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: 139
Temperature: 1.150000
Total energy: -311.175206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.175206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.053917 (E_RNA)
where:
Base-Base interactions energy: -196.623
where: short stacking energy: -81.106
Base-Backbone interact. energy: -0.677
local terms energy: -130.754852
where:
bonds (distance) C4'-P energy: -33.092
bonds (distance) P-C4' energy: -26.205
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -21.485
tors. eta vs tors. theta energy: -19.669
Dist. restrs. and SS energy: 16.879 (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: 139
Temperature: 1.200000
Total energy: -258.579280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.579280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.453619 (E_RNA)
where:
Base-Base interactions energy: -169.744
where: short stacking energy: -81.062
Base-Backbone interact. energy: -1.814
local terms energy: -104.895285
where:
bonds (distance) C4'-P energy: -27.143
bonds (distance) P-C4' energy: -25.745
flat angles C4'-P-C4' energy: -17.599
flat angles P-C4'-P energy: -15.614
tors. eta vs tors. theta energy: -18.794
Dist. restrs. and SS energy: 17.874 (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: 7
=====================================
Write number: 139
Temperature: 1.250000
Total energy: -195.028016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.028016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.907388 (E_RNA)
where:
Base-Base interactions energy: -104.257
where: short stacking energy: -69.638
Base-Backbone interact. energy: -0.451
local terms energy: -105.199789
where:
bonds (distance) C4'-P energy: -25.647
bonds (distance) P-C4' energy: -27.817
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -11.927
tors. eta vs tors. theta energy: -10.894
Dist. restrs. and SS energy: 14.879 (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: 6
=====================================
Write number: 139
Temperature: 1.300000
Total energy: -179.033883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.033883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.206746 (E_RNA)
where:
Base-Base interactions energy: -86.405
where: short stacking energy: -46.162
Base-Backbone interact. energy: -1.308
local terms energy: -108.493578
where:
bonds (distance) C4'-P energy: -27.752
bonds (distance) P-C4' energy: -33.937
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -20.133
tors. eta vs tors. theta energy: 0.475
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: 10, replica: 8
=====================================
Write number: 139
Temperature: 1.350000
Total energy: -189.820685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.820685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.274565 (E_RNA)
where:
Base-Base interactions energy: -104.052
where: short stacking energy: -58.728
Base-Backbone interact. energy: -0.383
local terms energy: -95.890748
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -24.052
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -4.576
tors. eta vs tors. theta energy: -11.056
Dist. restrs. and SS energy: 10.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 140
Temperature: 0.900000
Total energy: -498.602440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.602440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.132426 (E_RNA)
where:
Base-Base interactions energy: -349.101
where: short stacking energy: -141.745
Base-Backbone interact. energy: -0.514
local terms energy: -163.517195
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -28.192
flat angles C4'-P-C4' energy: -35.703
flat angles P-C4'-P energy: -25.590
tors. eta vs tors. theta energy: -45.516
Dist. restrs. and SS energy: 14.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 140
Temperature: 0.950000
Total energy: -491.867277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.867277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.415762 (E_RNA)
where:
Base-Base interactions energy: -327.837
where: short stacking energy: -149.946
Base-Backbone interact. energy: -2.003
local terms energy: -175.575445
where:
bonds (distance) C4'-P energy: -31.276
bonds (distance) P-C4' energy: -37.779
flat angles C4'-P-C4' energy: -35.991
flat angles P-C4'-P energy: -24.414
tors. eta vs tors. theta energy: -46.116
Dist. restrs. and SS energy: 13.548 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 140
Temperature: 1.000000
Total energy: -450.848165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.848165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.011305 (E_RNA)
where:
Base-Base interactions energy: -308.132
where: short stacking energy: -131.114
Base-Backbone interact. energy: -1.112
local terms energy: -156.768056
where:
bonds (distance) C4'-P energy: -29.736
bonds (distance) P-C4' energy: -29.191
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -38.458
Dist. restrs. and SS energy: 15.163 (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: 1
=====================================
Write number: 140
Temperature: 1.050000
Total energy: -490.646142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.646142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.442411 (E_RNA)
where:
Base-Base interactions energy: -343.054
where: short stacking energy: -146.716
Base-Backbone interact. energy: 1.256
local terms energy: -162.644180
where:
bonds (distance) C4'-P energy: -31.158
bonds (distance) P-C4' energy: -28.448
flat angles C4'-P-C4' energy: -32.535
flat angles P-C4'-P energy: -22.129
tors. eta vs tors. theta energy: -48.374
Dist. restrs. and SS energy: 13.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 140
Temperature: 1.100000
Total energy: -402.048854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.048854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.345896 (E_RNA)
where:
Base-Base interactions energy: -268.592
where: short stacking energy: -112.742
Base-Backbone interact. energy: -0.719
local terms energy: -148.035429
where:
bonds (distance) C4'-P energy: -29.018
bonds (distance) P-C4' energy: -33.814
flat angles C4'-P-C4' energy: -33.361
flat angles P-C4'-P energy: -23.813
tors. eta vs tors. theta energy: -28.029
Dist. restrs. and SS energy: 15.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 140
Temperature: 1.150000
Total energy: -324.479797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.479797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -340.634555 (E_RNA)
where:
Base-Base interactions energy: -215.065
where: short stacking energy: -100.479
Base-Backbone interact. energy: -1.631
local terms energy: -123.938187
where:
bonds (distance) C4'-P energy: -25.693
bonds (distance) P-C4' energy: -30.317
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -14.024
tors. eta vs tors. theta energy: -22.473
Dist. restrs. and SS energy: 16.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 140
Temperature: 1.200000
Total energy: -241.838184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.838184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.410458 (E_RNA)
where:
Base-Base interactions energy: -140.229
where: short stacking energy: -67.156
Base-Backbone interact. energy: 2.094
local terms energy: -114.275369
where:
bonds (distance) C4'-P energy: -18.919
bonds (distance) P-C4' energy: -33.344
flat angles C4'-P-C4' energy: -24.540
flat angles P-C4'-P energy: -23.353
tors. eta vs tors. theta energy: -14.119
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: 8, replica: 7
=====================================
Write number: 140
Temperature: 1.250000
Total energy: -166.349774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.349774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.045167 (E_RNA)
where:
Base-Base interactions energy: -85.864
where: short stacking energy: -48.475
Base-Backbone interact. energy: 1.400
local terms energy: -95.581042
where:
bonds (distance) C4'-P energy: -25.911
bonds (distance) P-C4' energy: -27.297
flat angles C4'-P-C4' energy: -26.106
flat angles P-C4'-P energy: -15.060
tors. eta vs tors. theta energy: -1.208
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: 9, replica: 8
=====================================
Write number: 140
Temperature: 1.300000
Total energy: -213.517114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.517114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.367744 (E_RNA)
where:
Base-Base interactions energy: -113.382
where: short stacking energy: -50.722
Base-Backbone interact. energy: -0.407
local terms energy: -111.578900
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -31.560
flat angles C4'-P-C4' energy: -23.257
flat angles P-C4'-P energy: -13.792
tors. eta vs tors. theta energy: -11.445
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: 10, replica: 6
=====================================
Write number: 140
Temperature: 1.350000
Total energy: -131.864249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.864249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.030832 (E_RNA)
where:
Base-Base interactions energy: -62.889
where: short stacking energy: -47.681
Base-Backbone interact. energy: 0.325
local terms energy: -92.466226
where:
bonds (distance) C4'-P energy: -25.157
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -22.283
flat angles P-C4'-P energy: -14.212
tors. eta vs tors. theta energy: -3.146
Dist. restrs. and SS energy: 23.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 141
Temperature: 0.900000
Total energy: -495.099048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.099048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.769824 (E_RNA)
where:
Base-Base interactions energy: -343.422
where: short stacking energy: -136.693
Base-Backbone interact. energy: -1.012
local terms energy: -165.335529
where:
bonds (distance) C4'-P energy: -32.345
bonds (distance) P-C4' energy: -34.186
flat angles C4'-P-C4' energy: -37.204
flat angles P-C4'-P energy: -17.591
tors. eta vs tors. theta energy: -44.008
Dist. restrs. and SS energy: 14.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 141
Temperature: 0.950000
Total energy: -478.929865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.929865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.109778 (E_RNA)
where:
Base-Base interactions energy: -328.246
where: short stacking energy: -133.259
Base-Backbone interact. energy: -1.181
local terms energy: -160.682004
where:
bonds (distance) C4'-P energy: -33.643
bonds (distance) P-C4' energy: -36.586
flat angles C4'-P-C4' energy: -27.202
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -37.083
Dist. restrs. and SS energy: 11.180 (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: 3
=====================================
Write number: 141
Temperature: 1.000000
Total energy: -471.807690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.807690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.316994 (E_RNA)
where:
Base-Base interactions energy: -319.117
where: short stacking energy: -120.189
Base-Backbone interact. energy: -0.691
local terms energy: -161.508195
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -39.007
flat angles C4'-P-C4' energy: -32.550
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -35.734
Dist. restrs. and SS energy: 9.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 141
Temperature: 1.050000
Total energy: -500.276741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.276741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.048896 (E_RNA)
where:
Base-Base interactions energy: -344.208
where: short stacking energy: -136.087
Base-Backbone interact. energy: -1.525
local terms energy: -169.315564
where:
bonds (distance) C4'-P energy: -28.731
bonds (distance) P-C4' energy: -34.104
flat angles C4'-P-C4' energy: -33.497
flat angles P-C4'-P energy: -23.933
tors. eta vs tors. theta energy: -49.051
Dist. restrs. and SS energy: 14.772 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 141
Temperature: 1.100000
Total energy: -402.230658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.230658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.417223 (E_RNA)
where:
Base-Base interactions energy: -270.928
where: short stacking energy: -110.763
Base-Backbone interact. energy: -0.965
local terms energy: -148.525116
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -35.824
flat angles P-C4'-P energy: -15.554
tors. eta vs tors. theta energy: -35.869
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: 6, replica: 2
=====================================
Write number: 141
Temperature: 1.150000
Total energy: -340.447584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.447584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.717526 (E_RNA)
where:
Base-Base interactions energy: -219.712
where: short stacking energy: -91.864
Base-Backbone interact. energy: 0.335
local terms energy: -139.340884
where:
bonds (distance) C4'-P energy: -31.976
bonds (distance) P-C4' energy: -27.472
flat angles C4'-P-C4' energy: -26.336
flat angles P-C4'-P energy: -26.108
tors. eta vs tors. theta energy: -27.450
Dist. restrs. and SS energy: 18.270 (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: 5
=====================================
Write number: 141
Temperature: 1.200000
Total energy: -253.375459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.375459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.234619 (E_RNA)
where:
Base-Base interactions energy: -154.035
where: short stacking energy: -74.959
Base-Backbone interact. energy: -1.538
local terms energy: -106.747740
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -25.683
flat angles C4'-P-C4' energy: -18.659
flat angles P-C4'-P energy: -17.151
tors. eta vs tors. theta energy: -15.900
Dist. restrs. and SS energy: 8.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 141
Temperature: 1.250000
Total energy: -203.112100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.112100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.072111 (E_RNA)
where:
Base-Base interactions energy: -122.378
where: short stacking energy: -45.010
Base-Backbone interact. energy: -0.540
local terms energy: -96.153732
where:
bonds (distance) C4'-P energy: -22.623
bonds (distance) P-C4' energy: -23.976
flat angles C4'-P-C4' energy: -18.406
flat angles P-C4'-P energy: -20.591
tors. eta vs tors. theta energy: -10.558
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: 9, replica: 7
=====================================
Write number: 141
Temperature: 1.300000
Total energy: -172.131936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.131936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.495725 (E_RNA)
where:
Base-Base interactions energy: -101.930
where: short stacking energy: -45.554
Base-Backbone interact. energy: 0.807
local terms energy: -88.372439
where:
bonds (distance) C4'-P energy: -20.637
bonds (distance) P-C4' energy: -27.790
flat angles C4'-P-C4' energy: -26.593
flat angles P-C4'-P energy: -15.655
tors. eta vs tors. theta energy: 2.303
Dist. restrs. and SS energy: 17.364 (S_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: 141
Temperature: 1.350000
Total energy: -129.153145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.153145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.497810 (E_RNA)
where:
Base-Base interactions energy: -46.321
where: short stacking energy: -40.103
Base-Backbone interact. energy: -0.150
local terms energy: -98.026272
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -10.734
tors. eta vs tors. theta energy: -3.382
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: 1, replica: 4
=====================================
Write number: 142
Temperature: 0.900000
Total energy: -492.533344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.533344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.192217 (E_RNA)
where:
Base-Base interactions energy: -340.345
where: short stacking energy: -134.048
Base-Backbone interact. energy: -1.827
local terms energy: -165.019920
where:
bonds (distance) C4'-P energy: -34.588
bonds (distance) P-C4' energy: -31.835
flat angles C4'-P-C4' energy: -33.895
flat angles P-C4'-P energy: -21.701
tors. eta vs tors. theta energy: -43.001
Dist. restrs. and SS energy: 14.659 (S_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: 142
Temperature: 0.950000
Total energy: -447.663387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.663387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.429047 (E_RNA)
where:
Base-Base interactions energy: -298.056
where: short stacking energy: -129.055
Base-Backbone interact. energy: -1.357
local terms energy: -159.016431
where:
bonds (distance) C4'-P energy: -34.668
bonds (distance) P-C4' energy: -34.773
flat angles C4'-P-C4' energy: -33.434
flat angles P-C4'-P energy: -20.110
tors. eta vs tors. theta energy: -36.031
Dist. restrs. and SS energy: 10.766 (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: 3
=====================================
Write number: 142
Temperature: 1.000000
Total energy: -462.730621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.545644 (E_RNA)
where:
Base-Base interactions energy: -317.120
where: short stacking energy: -119.761
Base-Backbone interact. energy: 0.008
local terms energy: -152.434375
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -36.259
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -22.401
tors. eta vs tors. theta energy: -33.551
Dist. restrs. and SS energy: 6.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 142
Temperature: 1.050000
Total energy: -473.844529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.844529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.487963 (E_RNA)
where:
Base-Base interactions energy: -325.693
where: short stacking energy: -140.475
Base-Backbone interact. energy: -0.338
local terms energy: -157.457074
where:
bonds (distance) C4'-P energy: -36.074
bonds (distance) P-C4' energy: -22.803
flat angles C4'-P-C4' energy: -31.525
flat angles P-C4'-P energy: -22.696
tors. eta vs tors. theta energy: -44.359
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: 5, replica: 10
=====================================
Write number: 142
Temperature: 1.100000
Total energy: -377.203224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.203224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.858994 (E_RNA)
where:
Base-Base interactions energy: -257.763
where: short stacking energy: -100.868
Base-Backbone interact. energy: -2.811
local terms energy: -134.285824
where:
bonds (distance) C4'-P energy: -29.768
bonds (distance) P-C4' energy: -32.051
flat angles C4'-P-C4' energy: -27.455
flat angles P-C4'-P energy: -24.031
tors. eta vs tors. theta energy: -20.981
Dist. restrs. and SS energy: 17.656 (S_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: 142
Temperature: 1.150000
Total energy: -330.640324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.640324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.899938 (E_RNA)
where:
Base-Base interactions energy: -234.687
where: short stacking energy: -108.360
Base-Backbone interact. energy: 0.053
local terms energy: -118.265913
where:
bonds (distance) C4'-P energy: -21.177
bonds (distance) P-C4' energy: -29.420
flat angles C4'-P-C4' energy: -31.158
flat angles P-C4'-P energy: -14.476
tors. eta vs tors. theta energy: -22.035
Dist. restrs. and SS energy: 22.260 (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: 8
=====================================
Write number: 142
Temperature: 1.200000
Total energy: -223.014408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.014408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.881260 (E_RNA)
where:
Base-Base interactions energy: -113.400
where: short stacking energy: -51.225
Base-Backbone interact. energy: -0.509
local terms energy: -122.971577
where:
bonds (distance) C4'-P energy: -30.902
bonds (distance) P-C4' energy: -38.763
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -21.155
tors. eta vs tors. theta energy: -5.706
Dist. restrs. and SS energy: 13.867 (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: 5
=====================================
Write number: 142
Temperature: 1.250000
Total energy: -182.426835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.426835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.900644 (E_RNA)
where:
Base-Base interactions energy: -84.432
where: short stacking energy: -50.852
Base-Backbone interact. energy: -0.749
local terms energy: -107.719682
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -24.892
flat angles P-C4'-P energy: -17.412
tors. eta vs tors. theta energy: -8.082
Dist. restrs. and SS energy: 10.474 (S_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: 142
Temperature: 1.300000
Total energy: -155.830774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.830774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.398514 (E_RNA)
where:
Base-Base interactions energy: -67.881
where: short stacking energy: -32.103
Base-Backbone interact. energy: -0.289
local terms energy: -102.228647
where:
bonds (distance) C4'-P energy: -20.891
bonds (distance) P-C4' energy: -29.740
flat angles C4'-P-C4' energy: -30.752
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -5.270
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: 6
=====================================
Write number: 142
Temperature: 1.350000
Total energy: -156.395171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.395171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.172957 (E_RNA)
where:
Base-Base interactions energy: -81.219
where: short stacking energy: -29.407
Base-Backbone interact. energy: -1.678
local terms energy: -86.442021
where:
bonds (distance) C4'-P energy: -23.357
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -28.243
flat angles P-C4'-P energy: -8.617
tors. eta vs tors. theta energy: 7.379
Dist. restrs. and SS energy: 12.778 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 143
Temperature: 0.900000
Total energy: -499.120470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.120470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.420222 (E_RNA)
where:
Base-Base interactions energy: -354.065
where: short stacking energy: -150.808
Base-Backbone interact. energy: -1.490
local terms energy: -160.865054
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -34.124
flat angles C4'-P-C4' energy: -34.181
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -44.570
Dist. restrs. and SS energy: 17.300 (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: 143
Temperature: 0.950000
Total energy: -444.296591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.296591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.895375 (E_RNA)
where:
Base-Base interactions energy: -295.634
where: short stacking energy: -116.313
Base-Backbone interact. energy: -0.739
local terms energy: -159.523214
where:
bonds (distance) C4'-P energy: -34.013
bonds (distance) P-C4' energy: -37.839
flat angles C4'-P-C4' energy: -28.957
flat angles P-C4'-P energy: -25.322
tors. eta vs tors. theta energy: -33.393
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: 3, replica: 9
=====================================
Write number: 143
Temperature: 1.000000
Total energy: -470.608491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.608491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.360924 (E_RNA)
where:
Base-Base interactions energy: -322.028
where: short stacking energy: -125.367
Base-Backbone interact. energy: -0.521
local terms energy: -156.811765
where:
bonds (distance) C4'-P energy: -28.354
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -31.219
flat angles P-C4'-P energy: -25.922
tors. eta vs tors. theta energy: -39.359
Dist. restrs. and SS energy: 8.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 143
Temperature: 1.050000
Total energy: -468.086056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.086056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.268182 (E_RNA)
where:
Base-Base interactions energy: -317.542
where: short stacking energy: -127.923
Base-Backbone interact. energy: -0.671
local terms energy: -162.054464
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -29.096
flat angles C4'-P-C4' energy: -34.868
flat angles P-C4'-P energy: -24.591
tors. eta vs tors. theta energy: -41.427
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: 5, replica: 10
=====================================
Write number: 143
Temperature: 1.100000
Total energy: -371.323321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.323321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.677360 (E_RNA)
where:
Base-Base interactions energy: -251.109
where: short stacking energy: -100.317
Base-Backbone interact. energy: -0.248
local terms energy: -136.320145
where:
bonds (distance) C4'-P energy: -38.690
bonds (distance) P-C4' energy: -36.010
flat angles C4'-P-C4' energy: -28.410
flat angles P-C4'-P energy: -12.239
tors. eta vs tors. theta energy: -20.972
Dist. restrs. and SS energy: 16.354 (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: 2
=====================================
Write number: 143
Temperature: 1.150000
Total energy: -346.014646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.014646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.066529 (E_RNA)
where:
Base-Base interactions energy: -233.321
where: short stacking energy: -96.615
Base-Backbone interact. energy: -0.333
local terms energy: -131.412134
where:
bonds (distance) C4'-P energy: -19.763
bonds (distance) P-C4' energy: -33.413
flat angles C4'-P-C4' energy: -30.118
flat angles P-C4'-P energy: -24.958
tors. eta vs tors. theta energy: -23.161
Dist. restrs. and SS energy: 19.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 143
Temperature: 1.200000
Total energy: -197.405115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.405115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.924197 (E_RNA)
where:
Base-Base interactions energy: -106.442
where: short stacking energy: -62.492
Base-Backbone interact. energy: -1.729
local terms energy: -97.753286
where:
bonds (distance) C4'-P energy: -20.088
bonds (distance) P-C4' energy: -26.581
flat angles C4'-P-C4' energy: -32.666
flat angles P-C4'-P energy: -14.674
tors. eta vs tors. theta energy: -3.746
Dist. restrs. and SS energy: 8.519 (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: 7
=====================================
Write number: 143
Temperature: 1.250000
Total energy: -176.917028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.917028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.522113 (E_RNA)
where:
Base-Base interactions energy: -109.702
where: short stacking energy: -47.083
Base-Backbone interact. energy: 2.200
local terms energy: -84.020072
where:
bonds (distance) C4'-P energy: -23.295
bonds (distance) P-C4' energy: -21.694
flat angles C4'-P-C4' energy: -22.525
flat angles P-C4'-P energy: -8.233
tors. eta vs tors. theta energy: -8.274
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: 9, replica: 5
=====================================
Write number: 143
Temperature: 1.300000
Total energy: -169.755595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.755595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.334264 (E_RNA)
where:
Base-Base interactions energy: -84.572
where: short stacking energy: -29.831
Base-Backbone interact. energy: -1.473
local terms energy: -96.290111
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -33.462
flat angles C4'-P-C4' energy: -19.130
flat angles P-C4'-P energy: -19.003
tors. eta vs tors. theta energy: 0.727
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: 10, replica: 6
=====================================
Write number: 143
Temperature: 1.350000
Total energy: -178.039982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.039982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.220725 (E_RNA)
where:
Base-Base interactions energy: -80.529
where: short stacking energy: -50.657
Base-Backbone interact. energy: -0.013
local terms energy: -111.060580
where:
bonds (distance) C4'-P energy: -30.928
bonds (distance) P-C4' energy: -36.421
flat angles C4'-P-C4' energy: -31.304
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: -1.940
Dist. restrs. and SS energy: 11.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.382 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 3
=====================================
Write number: 144
Temperature: 0.900000
Total energy: -466.154131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.154131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.664948 (E_RNA)
where:
Base-Base interactions energy: -304.830
where: short stacking energy: -117.492
Base-Backbone interact. energy: -2.552
local terms energy: -171.282836
where:
bonds (distance) C4'-P energy: -36.913
bonds (distance) P-C4' energy: -37.654
flat angles C4'-P-C4' energy: -36.024
flat angles P-C4'-P energy: -25.765
tors. eta vs tors. theta energy: -34.927
Dist. restrs. and SS energy: 12.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 144
Temperature: 0.950000
Total energy: -490.895196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.895196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.054454 (E_RNA)
where:
Base-Base interactions energy: -332.233
where: short stacking energy: -132.141
Base-Backbone interact. energy: 0.078
local terms energy: -174.899335
where:
bonds (distance) C4'-P energy: -37.292
bonds (distance) P-C4' energy: -36.712
flat angles C4'-P-C4' energy: -33.191
flat angles P-C4'-P energy: -21.655
tors. eta vs tors. theta energy: -46.051
Dist. restrs. and SS energy: 16.159 (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: 1
=====================================
Write number: 144
Temperature: 1.000000
Total energy: -495.828507 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.828507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.063746 (E_RNA)
where:
Base-Base interactions energy: -354.891
where: short stacking energy: -134.375
Base-Backbone interact. energy: -1.575
local terms energy: -151.598113
where:
bonds (distance) C4'-P energy: -25.890
bonds (distance) P-C4' energy: -32.529
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -19.264
tors. eta vs tors. theta energy: -41.384
Dist. restrs. and SS energy: 12.235 (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: 9
=====================================
Write number: 144
Temperature: 1.050000
Total energy: -437.763084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.763084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.294438 (E_RNA)
where:
Base-Base interactions energy: -302.847
where: short stacking energy: -122.096
Base-Backbone interact. energy: 0.491
local terms energy: -145.937771
where:
bonds (distance) C4'-P energy: -27.668
bonds (distance) P-C4' energy: -31.124
flat angles C4'-P-C4' energy: -31.638
flat angles P-C4'-P energy: -22.990
tors. eta vs tors. theta energy: -32.518
Dist. restrs. and SS energy: 10.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 144
Temperature: 1.100000
Total energy: -401.391577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.391577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.228842 (E_RNA)
where:
Base-Base interactions energy: -264.273
where: short stacking energy: -90.668
Base-Backbone interact. energy: -0.926
local terms energy: -147.029776
where:
bonds (distance) C4'-P energy: -36.191
bonds (distance) P-C4' energy: -36.280
flat angles C4'-P-C4' energy: -27.025
flat angles P-C4'-P energy: -22.159
tors. eta vs tors. theta energy: -25.375
Dist. restrs. and SS energy: 10.837 (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: 2
=====================================
Write number: 144
Temperature: 1.150000
Total energy: -323.433186 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.433186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.371183 (E_RNA)
where:
Base-Base interactions energy: -214.684
where: short stacking energy: -92.043
Base-Backbone interact. energy: -0.646
local terms energy: -132.040447
where:
bonds (distance) C4'-P energy: -31.797
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -30.557
flat angles P-C4'-P energy: -26.781
tors. eta vs tors. theta energy: -15.658
Dist. restrs. and SS energy: 23.938 (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: 7
=====================================
Write number: 144
Temperature: 1.200000
Total energy: -220.941912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.941912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.632048 (E_RNA)
where:
Base-Base interactions energy: -116.325
where: short stacking energy: -58.314
Base-Backbone interact. energy: -0.011
local terms energy: -119.296182
where:
bonds (distance) C4'-P energy: -34.103
bonds (distance) P-C4' energy: -39.538
flat angles C4'-P-C4' energy: -21.609
flat angles P-C4'-P energy: -15.425
tors. eta vs tors. theta energy: -8.621
Dist. restrs. and SS energy: 14.690 (S_DIST_RNA)
chem. 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: -180.010202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.010202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.561783 (E_RNA)
where:
Base-Base interactions energy: -88.731
where: short stacking energy: -49.333
Base-Backbone interact. energy: 3.443
local terms energy: -107.273940
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -31.465
flat angles C4'-P-C4' energy: -27.145
flat angles P-C4'-P energy: -16.254
tors. eta vs tors. theta energy: -7.323
Dist. restrs. and SS energy: 12.552 (S_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: 144
Temperature: 1.300000
Total energy: -152.423449 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.423449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.291982 (E_RNA)
where:
Base-Base interactions energy: -84.186
where: short stacking energy: -46.002
Base-Backbone interact. energy: -2.077
local terms energy: -81.056142
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -30.025
flat angles C4'-P-C4' energy: -5.725
flat angles P-C4'-P energy: -16.555
tors. eta vs tors. theta energy: 3.128
Dist. restrs. and SS energy: 11.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.027 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 144
Temperature: 1.350000
Total energy: -153.089601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.089601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.002738 (E_RNA)
where:
Base-Base interactions energy: -70.246
where: short stacking energy: -47.799
Base-Backbone interact. energy: 0.965
local terms energy: -96.722557
where:
bonds (distance) C4'-P energy: -26.240
bonds (distance) P-C4' energy: -27.125
flat angles C4'-P-C4' energy: -26.667
flat angles P-C4'-P energy: -11.708
tors. eta vs tors. theta energy: -4.983
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: 1, replica: 3
=====================================
Write number: 145
Temperature: 0.900000
Total energy: -461.248452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.248452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.878063 (E_RNA)
where:
Base-Base interactions energy: -310.747
where: short stacking energy: -139.970
Base-Backbone interact. energy: -0.072
local terms energy: -164.059460
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -36.584
flat angles C4'-P-C4' energy: -36.289
flat angles P-C4'-P energy: -24.921
tors. eta vs tors. theta energy: -40.261
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: 4
=====================================
Write number: 145
Temperature: 0.950000
Total energy: -508.294936 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.294936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.205451 (E_RNA)
where:
Base-Base interactions energy: -355.604
where: short stacking energy: -147.037
Base-Backbone interact. energy: -2.516
local terms energy: -163.085650
where:
bonds (distance) C4'-P energy: -33.260
bonds (distance) P-C4' energy: -24.555
flat angles C4'-P-C4' energy: -34.783
flat angles P-C4'-P energy: -25.003
tors. eta vs tors. theta energy: -45.484
Dist. restrs. and SS energy: 12.911 (S_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: 145
Temperature: 1.000000
Total energy: -493.604248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.604248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.128969 (E_RNA)
where:
Base-Base interactions energy: -349.095
where: short stacking energy: -127.697
Base-Backbone interact. energy: -1.470
local terms energy: -157.564755
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -29.526
flat angles C4'-P-C4' energy: -35.680
flat angles P-C4'-P energy: -20.610
tors. eta vs tors. theta energy: -40.342
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: 4, replica: 9
=====================================
Write number: 145
Temperature: 1.050000
Total energy: -438.061111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.061111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.793262 (E_RNA)
where:
Base-Base interactions energy: -291.206
where: short stacking energy: -118.800
Base-Backbone interact. energy: 3.169
local terms energy: -159.529277
where:
bonds (distance) C4'-P energy: -35.936
bonds (distance) P-C4' energy: -28.062
flat angles C4'-P-C4' energy: -32.311
flat angles P-C4'-P energy: -24.968
tors. eta vs tors. theta energy: -38.252
Dist. restrs. and SS energy: 8.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.773 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 145
Temperature: 1.100000
Total energy: -424.426178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.426178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.301996 (E_RNA)
where:
Base-Base interactions energy: -292.937
where: short stacking energy: -111.395
Base-Backbone interact. energy: -1.102
local terms energy: -146.263349
where:
bonds (distance) C4'-P energy: -23.532
bonds (distance) P-C4' energy: -33.059
flat angles C4'-P-C4' energy: -35.530
flat angles P-C4'-P energy: -29.177
tors. eta vs tors. theta energy: -24.966
Dist. restrs. and SS energy: 15.876 (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: 145
Temperature: 1.150000
Total energy: -285.776675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.776675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.940765 (E_RNA)
where:
Base-Base interactions energy: -162.745
where: short stacking energy: -77.370
Base-Backbone interact. energy: -0.229
local terms energy: -139.967322
where:
bonds (distance) C4'-P energy: -36.430
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -31.687
flat angles P-C4'-P energy: -14.908
tors. eta vs tors. theta energy: -26.337
Dist. restrs. and SS energy: 17.164 (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: 2
=====================================
Write number: 145
Temperature: 1.200000
Total energy: -291.809083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.809083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.125354 (E_RNA)
where:
Base-Base interactions energy: -191.371
where: short stacking energy: -91.728
Base-Backbone interact. energy: -1.068
local terms energy: -125.135476
where:
bonds (distance) C4'-P energy: -26.295
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -31.436
flat angles P-C4'-P energy: -17.727
tors. eta vs tors. theta energy: -18.191
Dist. restrs. and SS energy: 25.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 145
Temperature: 1.250000
Total energy: -213.588126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.588126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.487684 (E_RNA)
where:
Base-Base interactions energy: -111.214
where: short stacking energy: -57.063
Base-Backbone interact. energy: 1.638
local terms energy: -116.912322
where:
bonds (distance) C4'-P energy: -27.873
bonds (distance) P-C4' energy: -32.648
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -20.600
tors. eta vs tors. theta energy: -7.784
Dist. restrs. and SS energy: 12.900 (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: 8
=====================================
Write number: 145
Temperature: 1.300000
Total energy: -196.692372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.692372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.304717 (E_RNA)
where:
Base-Base interactions energy: -93.893
where: short stacking energy: -65.589
Base-Backbone interact. energy: -1.119
local terms energy: -111.733353
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -30.973
flat angles C4'-P-C4' energy: -23.286
flat angles P-C4'-P energy: -19.794
tors. eta vs tors. theta energy: -9.228
Dist. restrs. and SS energy: 9.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.441 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 145
Temperature: 1.350000
Total energy: -135.991506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.991506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.433397 (E_RNA)
where:
Base-Base interactions energy: -69.864
where: short stacking energy: -32.331
Base-Backbone interact. energy: -1.094
local terms energy: -84.475672
where:
bonds (distance) C4'-P energy: -18.588
bonds (distance) P-C4' energy: -33.843
flat angles C4'-P-C4' energy: -25.757
flat angles P-C4'-P energy: -13.017
tors. eta vs tors. theta energy: 6.729
Dist. restrs. and SS energy: 19.442 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 146
Temperature: 0.900000
Total energy: -520.046894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.046894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.812780 (E_RNA)
where:
Base-Base interactions energy: -362.778
where: short stacking energy: -146.394
Base-Backbone interact. energy: -1.337
local terms energy: -172.832951
where:
bonds (distance) C4'-P energy: -35.419
bonds (distance) P-C4' energy: -35.904
flat angles C4'-P-C4' energy: -32.027
flat angles P-C4'-P energy: -18.732
tors. eta vs tors. theta energy: -50.751
Dist. restrs. and SS energy: 15.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.135 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 146
Temperature: 0.950000
Total energy: -471.976358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.976358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.271392 (E_RNA)
where:
Base-Base interactions energy: -325.978
where: short stacking energy: -136.073
Base-Backbone interact. energy: -0.609
local terms energy: -156.684874
where:
bonds (distance) C4'-P energy: -30.218
bonds (distance) P-C4' energy: -27.528
flat angles C4'-P-C4' energy: -39.479
flat angles P-C4'-P energy: -23.617
tors. eta vs tors. theta energy: -35.842
Dist. restrs. and SS energy: 11.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 146
Temperature: 1.000000
Total energy: -507.772722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.772722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.748464 (E_RNA)
where:
Base-Base interactions energy: -358.103
where: short stacking energy: -117.870
Base-Backbone interact. energy: -1.032
local terms energy: -161.613805
where:
bonds (distance) C4'-P energy: -31.300
bonds (distance) P-C4' energy: -32.369
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -24.823
tors. eta vs tors. theta energy: -41.177
Dist. restrs. and SS energy: 12.976 (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: 9
=====================================
Write number: 146
Temperature: 1.050000
Total energy: -428.780602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.780602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.929757 (E_RNA)
where:
Base-Base interactions energy: -287.161
where: short stacking energy: -110.053
Base-Backbone interact. energy: -0.916
local terms energy: -146.852511
where:
bonds (distance) C4'-P energy: -30.800
bonds (distance) P-C4' energy: -24.202
flat angles C4'-P-C4' energy: -36.239
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -33.709
Dist. restrs. and SS energy: 6.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 146
Temperature: 1.100000
Total energy: -419.819189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.819189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.059606 (E_RNA)
where:
Base-Base interactions energy: -287.567
where: short stacking energy: -112.854
Base-Backbone interact. energy: -2.065
local terms energy: -146.427861
where:
bonds (distance) C4'-P energy: -37.584
bonds (distance) P-C4' energy: -24.935
flat angles C4'-P-C4' energy: -29.362
flat angles P-C4'-P energy: -22.819
tors. eta vs tors. theta energy: -31.727
Dist. restrs. and SS energy: 16.240 (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: 7
=====================================
Write number: 146
Temperature: 1.150000
Total energy: -277.935335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.935335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.101988 (E_RNA)
where:
Base-Base interactions energy: -161.059
where: short stacking energy: -89.148
Base-Backbone interact. energy: 1.844
local terms energy: -137.655106
where:
bonds (distance) C4'-P energy: -30.509
bonds (distance) P-C4' energy: -34.676
flat angles C4'-P-C4' energy: -16.571
flat angles P-C4'-P energy: -27.652
tors. eta vs tors. theta energy: -28.247
Dist. restrs. and SS energy: 18.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 146
Temperature: 1.200000
Total energy: -301.825058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.825058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.851902 (E_RNA)
where:
Base-Base interactions energy: -192.813
where: short stacking energy: -91.317
Base-Backbone interact. energy: 0.883
local terms energy: -133.922423
where:
bonds (distance) C4'-P energy: -34.464
bonds (distance) P-C4' energy: -35.419
flat angles C4'-P-C4' energy: -22.354
flat angles P-C4'-P energy: -18.649
tors. eta vs tors. theta energy: -23.036
Dist. restrs. and SS energy: 24.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 146
Temperature: 1.250000
Total energy: -233.710304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.710304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.599316 (E_RNA)
where:
Base-Base interactions energy: -141.577
where: short stacking energy: -75.611
Base-Backbone interact. energy: -0.930
local terms energy: -106.092344
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -23.810
flat angles C4'-P-C4' energy: -27.826
flat angles P-C4'-P energy: -10.707
tors. eta vs tors. theta energy: -11.980
Dist. restrs. and SS energy: 14.889 (S_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: 146
Temperature: 1.300000
Total energy: -161.902383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.902383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.643399 (E_RNA)
where:
Base-Base interactions energy: -94.008
where: short stacking energy: -42.283
Base-Backbone interact. energy: 1.169
local terms energy: -84.120256
where:
bonds (distance) C4'-P energy: -20.466
bonds (distance) P-C4' energy: -35.566
flat angles C4'-P-C4' energy: -18.714
flat angles P-C4'-P energy: -18.766
tors. eta vs tors. theta energy: 9.392
Dist. restrs. and SS energy: 14.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 146
Temperature: 1.350000
Total energy: -142.032542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.032542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.988617 (E_RNA)
where:
Base-Base interactions energy: -59.490
where: short stacking energy: -31.840
Base-Backbone interact. energy: -0.745
local terms energy: -91.753270
where:
bonds (distance) C4'-P energy: -26.966
bonds (distance) P-C4' energy: -34.672
flat angles C4'-P-C4' energy: -18.961
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: 4.563
Dist. restrs. and SS energy: 9.956 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 147
Temperature: 0.900000
Total energy: -525.987198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.987198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.673101 (E_RNA)
where:
Base-Base interactions energy: -369.971
where: short stacking energy: -145.277
Base-Backbone interact. energy: -0.937
local terms energy: -170.105936
where:
bonds (distance) C4'-P energy: -27.384
bonds (distance) P-C4' energy: -39.459
flat angles C4'-P-C4' energy: -37.915
flat angles P-C4'-P energy: -18.079
tors. eta vs tors. theta energy: -47.269
Dist. restrs. and SS energy: 14.686 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.341 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 147
Temperature: 0.950000
Total energy: -500.198122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.198122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.527152 (E_RNA)
where:
Base-Base interactions energy: -359.035
where: short stacking energy: -136.262
Base-Backbone interact. energy: -0.801
local terms energy: -152.691971
where:
bonds (distance) C4'-P energy: -33.134
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -36.924
Dist. restrs. and SS energy: 12.329 (S_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: 147
Temperature: 1.000000
Total energy: -467.176827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.176827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.055755 (E_RNA)
where:
Base-Base interactions energy: -326.851
where: short stacking energy: -122.822
Base-Backbone interact. energy: -0.949
local terms energy: -150.523249
where:
bonds (distance) C4'-P energy: -28.005
bonds (distance) P-C4' energy: -31.955
flat angles C4'-P-C4' energy: -33.271
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -38.629
Dist. restrs. and SS energy: 10.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 147
Temperature: 1.050000
Total energy: -427.135658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.135658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.373170 (E_RNA)
where:
Base-Base interactions energy: -309.102
where: short stacking energy: -115.639
Base-Backbone interact. energy: -0.631
local terms energy: -134.640226
where:
bonds (distance) C4'-P energy: -32.060
bonds (distance) P-C4' energy: -35.996
flat angles C4'-P-C4' energy: -28.350
flat angles P-C4'-P energy: -12.501
tors. eta vs tors. theta energy: -25.733
Dist. restrs. and SS energy: 17.238 (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: 147
Temperature: 1.100000
Total energy: -404.258485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.258485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.946900 (E_RNA)
where:
Base-Base interactions energy: -277.048
where: short stacking energy: -119.567
Base-Backbone interact. energy: -2.056
local terms energy: -138.843072
where:
bonds (distance) C4'-P energy: -24.325
bonds (distance) P-C4' energy: -30.461
flat angles C4'-P-C4' energy: -30.475
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -32.537
Dist. restrs. and SS energy: 13.688 (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: 2
=====================================
Write number: 147
Temperature: 1.150000
Total energy: -304.099659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.099659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.137124 (E_RNA)
where:
Base-Base interactions energy: -195.998
where: short stacking energy: -83.046
Base-Backbone interact. energy: -0.939
local terms energy: -128.201014
where:
bonds (distance) C4'-P energy: -24.389
bonds (distance) P-C4' energy: -37.148
flat angles C4'-P-C4' energy: -32.197
flat angles P-C4'-P energy: -11.894
tors. eta vs tors. theta energy: -22.574
Dist. restrs. and SS energy: 21.037 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 147
Temperature: 1.200000
Total energy: -268.243351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.243351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.771641 (E_RNA)
where:
Base-Base interactions energy: -161.856
where: short stacking energy: -86.674
Base-Backbone interact. energy: -0.624
local terms energy: -113.292148
where:
bonds (distance) C4'-P energy: -22.238
bonds (distance) P-C4' energy: -22.810
flat angles C4'-P-C4' energy: -28.230
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -19.178
Dist. restrs. and SS energy: 7.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 147
Temperature: 1.250000
Total energy: -213.136064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.136064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.271411 (E_RNA)
where:
Base-Base interactions energy: -122.648
where: short stacking energy: -48.587
Base-Backbone interact. energy: 0.074
local terms energy: -105.881230
where:
bonds (distance) C4'-P energy: -32.005
bonds (distance) P-C4' energy: -28.856
flat angles C4'-P-C4' energy: -29.716
flat angles P-C4'-P energy: -11.510
tors. eta vs tors. theta energy: -3.793
Dist. restrs. and SS energy: 13.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.183 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 147
Temperature: 1.300000
Total energy: -137.784598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.784598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.375604 (E_RNA)
where:
Base-Base interactions energy: -55.160
where: short stacking energy: -35.469
Base-Backbone interact. energy: 1.439
local terms energy: -95.654746
where:
bonds (distance) C4'-P energy: -28.682
bonds (distance) P-C4' energy: -25.696
flat angles C4'-P-C4' energy: -29.357
flat angles P-C4'-P energy: -6.041
tors. eta vs tors. theta energy: -5.879
Dist. restrs. and SS energy: 11.591 (S_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: 147
Temperature: 1.350000
Total energy: -124.118729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.118729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.225756 (E_RNA)
where:
Base-Base interactions energy: -63.843
where: short stacking energy: -38.169
Base-Backbone interact. energy: -1.274
local terms energy: -78.108022
where:
bonds (distance) C4'-P energy: -27.555
bonds (distance) P-C4' energy: -21.577
flat angles C4'-P-C4' energy: -17.551
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: 8.182
Dist. restrs. and SS energy: 19.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 148
Temperature: 0.900000
Total energy: -538.108543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.108543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.123832 (E_RNA)
where:
Base-Base interactions energy: -379.122
where: short stacking energy: -148.491
Base-Backbone interact. energy: -2.695
local terms energy: -168.307200
where:
bonds (distance) C4'-P energy: -26.627
bonds (distance) P-C4' energy: -28.729
flat angles C4'-P-C4' energy: -40.019
flat angles P-C4'-P energy: -24.282
tors. eta vs tors. theta energy: -48.650
Dist. restrs. and SS energy: 12.015 (S_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: 148
Temperature: 0.950000
Total energy: -529.337883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.337883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.327096 (E_RNA)
where:
Base-Base interactions energy: -372.959
where: short stacking energy: -145.010
Base-Backbone interact. energy: -0.756
local terms energy: -169.612164
where:
bonds (distance) C4'-P energy: -31.114
bonds (distance) P-C4' energy: -37.068
flat angles C4'-P-C4' energy: -34.891
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -43.162
Dist. restrs. and SS energy: 13.989 (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: 3
=====================================
Write number: 148
Temperature: 1.000000
Total energy: -446.608185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.608185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.262004 (E_RNA)
where:
Base-Base interactions energy: -305.574
where: short stacking energy: -119.543
Base-Backbone interact. energy: -0.588
local terms energy: -153.100315
where:
bonds (distance) C4'-P energy: -29.554
bonds (distance) P-C4' energy: -36.285
flat angles C4'-P-C4' energy: -30.965
flat angles P-C4'-P energy: -20.352
tors. eta vs tors. theta energy: -35.945
Dist. restrs. and SS energy: 12.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 148
Temperature: 1.050000
Total energy: -427.701173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.701173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.011974 (E_RNA)
where:
Base-Base interactions energy: -290.387
where: short stacking energy: -111.806
Base-Backbone interact. energy: 1.640
local terms energy: -148.264404
where:
bonds (distance) C4'-P energy: -35.568
bonds (distance) P-C4' energy: -29.130
flat angles C4'-P-C4' energy: -35.106
flat angles P-C4'-P energy: -18.419
tors. eta vs tors. theta energy: -30.041
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: 5, replica: 9
=====================================
Write number: 148
Temperature: 1.100000
Total energy: -389.087980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.087980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.161547 (E_RNA)
where:
Base-Base interactions energy: -254.276
where: short stacking energy: -108.170
Base-Backbone interact. energy: 0.521
local terms energy: -146.407199
where:
bonds (distance) C4'-P energy: -31.636
bonds (distance) P-C4' energy: -41.914
flat angles C4'-P-C4' energy: -27.227
flat angles P-C4'-P energy: -21.950
tors. eta vs tors. theta energy: -23.680
Dist. restrs. and SS energy: 11.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 148
Temperature: 1.150000
Total energy: -309.018551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.018551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.131297 (E_RNA)
where:
Base-Base interactions energy: -189.815
where: short stacking energy: -81.167
Base-Backbone interact. energy: -0.930
local terms energy: -130.386083
where:
bonds (distance) C4'-P energy: -28.735
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -20.712
tors. eta vs tors. theta energy: -13.408
Dist. restrs. and SS energy: 12.113 (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: 148
Temperature: 1.200000
Total energy: -256.065140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.065140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.595853 (E_RNA)
where:
Base-Base interactions energy: -140.752
where: short stacking energy: -67.816
Base-Backbone interact. energy: -0.577
local terms energy: -127.266076
where:
bonds (distance) C4'-P energy: -33.274
bonds (distance) P-C4' energy: -31.672
flat angles C4'-P-C4' energy: -22.022
flat angles P-C4'-P energy: -22.495
tors. eta vs tors. theta energy: -17.803
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: 8, replica: 6
=====================================
Write number: 148
Temperature: 1.250000
Total energy: -167.335402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.335402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.626984 (E_RNA)
where:
Base-Base interactions energy: -78.979
where: short stacking energy: -39.381
Base-Backbone interact. energy: -1.094
local terms energy: -95.553570
where:
bonds (distance) C4'-P energy: -26.953
bonds (distance) P-C4' energy: -28.347
flat angles C4'-P-C4' energy: -22.160
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: 0.218
Dist. restrs. and SS energy: 8.292 (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: 8
=====================================
Write number: 148
Temperature: 1.300000
Total energy: -187.552416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.552416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.900495 (E_RNA)
where:
Base-Base interactions energy: -90.280
where: short stacking energy: -58.560
Base-Backbone interact. energy: -0.492
local terms energy: -109.128644
where:
bonds (distance) C4'-P energy: -28.410
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -25.348
flat angles P-C4'-P energy: -12.598
tors. eta vs tors. theta energy: -11.748
Dist. restrs. and SS energy: 12.348 (S_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: 148
Temperature: 1.350000
Total energy: -134.558336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.558336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.015069 (E_RNA)
where:
Base-Base interactions energy: -54.110
where: short stacking energy: -42.242
Base-Backbone interact. energy: -0.119
local terms energy: -94.786549
where:
bonds (distance) C4'-P energy: -27.246
bonds (distance) P-C4' energy: -29.150
flat angles C4'-P-C4' energy: -25.495
flat angles P-C4'-P energy: -11.139
tors. eta vs tors. theta energy: -1.757
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: 1, replica: 4
=====================================
Write number: 149
Temperature: 0.900000
Total energy: -526.728254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.728254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.566331 (E_RNA)
where:
Base-Base interactions energy: -367.663
where: short stacking energy: -143.381
Base-Backbone interact. energy: -1.042
local terms energy: -171.861230
where:
bonds (distance) C4'-P energy: -33.396
bonds (distance) P-C4' energy: -31.810
flat angles C4'-P-C4' energy: -35.347
flat angles P-C4'-P energy: -19.481
tors. eta vs tors. theta energy: -51.828
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: 2, replica: 1
=====================================
Write number: 149
Temperature: 0.950000
Total energy: -547.999013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.999013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.198715 (E_RNA)
where:
Base-Base interactions energy: -391.020
where: short stacking energy: -153.980
Base-Backbone interact. energy: -1.067
local terms energy: -169.111554
where:
bonds (distance) C4'-P energy: -27.039
bonds (distance) P-C4' energy: -33.332
flat angles C4'-P-C4' energy: -36.612
flat angles P-C4'-P energy: -22.898
tors. eta vs tors. theta energy: -49.230
Dist. restrs. and SS energy: 13.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 149
Temperature: 1.000000
Total energy: -467.934600 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.934600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.061964 (E_RNA)
where:
Base-Base interactions energy: -322.588
where: short stacking energy: -126.514
Base-Backbone interact. energy: -0.492
local terms energy: -156.982132
where:
bonds (distance) C4'-P energy: -29.882
bonds (distance) P-C4' energy: -32.608
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -27.655
tors. eta vs tors. theta energy: -38.740
Dist. restrs. and SS energy: 12.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 149
Temperature: 1.050000
Total energy: -423.996831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.996831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.396413 (E_RNA)
where:
Base-Base interactions energy: -285.159
where: short stacking energy: -115.853
Base-Backbone interact. energy: 0.729
local terms energy: -145.965716
where:
bonds (distance) C4'-P energy: -35.904
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -30.682
flat angles P-C4'-P energy: -18.721
tors. eta vs tors. theta energy: -31.103
Dist. restrs. and SS energy: 6.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 149
Temperature: 1.100000
Total energy: -400.494309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.494309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.640768 (E_RNA)
where:
Base-Base interactions energy: -269.785
where: short stacking energy: -109.368
Base-Backbone interact. energy: -0.727
local terms energy: -144.128744
where:
bonds (distance) C4'-P energy: -31.586
bonds (distance) P-C4' energy: -31.211
flat angles C4'-P-C4' energy: -31.717
flat angles P-C4'-P energy: -23.742
tors. eta vs tors. theta energy: -25.872
Dist. restrs. and SS energy: 14.146 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 149
Temperature: 1.150000
Total energy: -315.146058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.146058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.618188 (E_RNA)
where:
Base-Base interactions energy: -219.300
where: short stacking energy: -88.745
Base-Backbone interact. energy: -1.489
local terms energy: -113.803263
where:
bonds (distance) C4'-P energy: -25.239
bonds (distance) P-C4' energy: -23.405
flat angles C4'-P-C4' energy: -30.895
flat angles P-C4'-P energy: -17.868
tors. eta vs tors. theta energy: -16.397
Dist. restrs. and SS energy: 18.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.974 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 149
Temperature: 1.200000
Total energy: -215.556780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.556780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.461222 (E_RNA)
where:
Base-Base interactions energy: -115.908
where: short stacking energy: -65.177
Base-Backbone interact. energy: 0.491
local terms energy: -117.043952
where:
bonds (distance) C4'-P energy: -23.004
bonds (distance) P-C4' energy: -30.796
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -20.923
tors. eta vs tors. theta energy: -10.231
Dist. restrs. and SS energy: 16.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 149
Temperature: 1.250000
Total energy: -176.308203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.308203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.216873 (E_RNA)
where:
Base-Base interactions energy: -82.591
where: short stacking energy: -53.742
Base-Backbone interact. energy: 0.757
local terms energy: -105.799413
where:
bonds (distance) C4'-P energy: -36.099
bonds (distance) P-C4' energy: -34.938
flat angles C4'-P-C4' energy: -20.260
flat angles P-C4'-P energy: -11.613
tors. eta vs tors. theta energy: -2.890
Dist. restrs. and SS energy: 10.909 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 149
Temperature: 1.300000
Total energy: -169.161977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.161977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.255000 (E_RNA)
where:
Base-Base interactions energy: -69.268
where: short stacking energy: -51.463
Base-Backbone interact. energy: -1.199
local terms energy: -111.788531
where:
bonds (distance) C4'-P energy: -33.125
bonds (distance) P-C4' energy: -25.566
flat angles C4'-P-C4' energy: -32.670
flat angles P-C4'-P energy: -13.446
tors. eta vs tors. theta energy: -6.981
Dist. restrs. and SS energy: 13.093 (S_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: 149
Temperature: 1.350000
Total energy: -141.119648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.119648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.086158 (E_RNA)
where:
Base-Base interactions energy: -55.230
where: short stacking energy: -44.818
Base-Backbone interact. energy: 1.730
local terms energy: -98.586087
where:
bonds (distance) C4'-P energy: -27.010
bonds (distance) P-C4' energy: -21.961
flat angles C4'-P-C4' energy: -30.742
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -2.391
Dist. restrs. and SS energy: 10.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 150
Temperature: 0.900000
Total energy: -538.199543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.199543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.693446 (E_RNA)
where:
Base-Base interactions energy: -389.033
where: short stacking energy: -157.226
Base-Backbone interact. energy: -0.992
local terms energy: -163.669072
where:
bonds (distance) C4'-P energy: -33.573
bonds (distance) P-C4' energy: -29.049
flat angles C4'-P-C4' energy: -37.495
flat angles P-C4'-P energy: -18.058
tors. eta vs tors. theta energy: -45.495
Dist. restrs. and SS energy: 15.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 150
Temperature: 0.950000
Total energy: -523.241236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.241236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.730185 (E_RNA)
where:
Base-Base interactions energy: -362.560
where: short stacking energy: -145.639
Base-Backbone interact. energy: -1.399
local terms energy: -173.828379
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -30.955
flat angles C4'-P-C4' energy: -35.291
flat angles P-C4'-P energy: -24.136
tors. eta vs tors. theta energy: -52.110
Dist. restrs. and SS energy: 14.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 150
Temperature: 1.000000
Total energy: -458.396039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.396039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.639647 (E_RNA)
where:
Base-Base interactions energy: -306.951
where: short stacking energy: -113.666
Base-Backbone interact. energy: -1.284
local terms energy: -164.404567
where:
bonds (distance) C4'-P energy: -28.382
bonds (distance) P-C4' energy: -39.375
flat angles C4'-P-C4' energy: -38.644
flat angles P-C4'-P energy: -23.790
tors. eta vs tors. theta energy: -34.215
Dist. restrs. and SS energy: 14.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 150
Temperature: 1.050000
Total energy: -421.483274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.483274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.319871 (E_RNA)
where:
Base-Base interactions energy: -261.961
where: short stacking energy: -133.307
Base-Backbone interact. energy: -0.044
local terms energy: -165.315530
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -35.842
flat angles C4'-P-C4' energy: -29.656
flat angles P-C4'-P energy: -26.898
tors. eta vs tors. theta energy: -42.140
Dist. restrs. and SS energy: 5.837 (S_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: 150
Temperature: 1.100000
Total energy: -392.956717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.956717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.149048 (E_RNA)
where:
Base-Base interactions energy: -263.619
where: short stacking energy: -108.699
Base-Backbone interact. energy: -1.838
local terms energy: -141.692554
where:
bonds (distance) C4'-P energy: -26.573
bonds (distance) P-C4' energy: -38.476
flat angles C4'-P-C4' energy: -26.863
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -27.424
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: 6, replica: 2
=====================================
Write number: 150
Temperature: 1.150000
Total energy: -365.753908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.753908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.060165 (E_RNA)
where:
Base-Base interactions energy: -248.930
where: short stacking energy: -111.994
Base-Backbone interact. energy: -1.871
local terms energy: -134.259192
where:
bonds (distance) C4'-P energy: -29.697
bonds (distance) P-C4' energy: -30.519
flat angles C4'-P-C4' energy: -29.429
flat angles P-C4'-P energy: -16.676
tors. eta vs tors. theta energy: -27.938
Dist. restrs. and SS energy: 19.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 150
Temperature: 1.200000
Total energy: -266.332876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.332876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.634593 (E_RNA)
where:
Base-Base interactions energy: -167.506
where: short stacking energy: -95.306
Base-Backbone interact. energy: -0.578
local terms energy: -116.550038
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -30.699
flat angles P-C4'-P energy: -14.314
tors. eta vs tors. theta energy: -18.579
Dist. restrs. and SS energy: 18.302 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 150
Temperature: 1.250000
Total energy: -175.168969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.168969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.500617 (E_RNA)
where:
Base-Base interactions energy: -85.926
where: short stacking energy: -54.187
Base-Backbone interact. energy: -1.351
local terms energy: -111.436861
where:
bonds (distance) C4'-P energy: -30.646
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -8.561
Dist. restrs. and SS energy: 18.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 5.213 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 150
Temperature: 1.300000
Total energy: -157.665807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.665807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.609371 (E_RNA)
where:
Base-Base interactions energy: -72.198
where: short stacking energy: -49.026
Base-Backbone interact. energy: -1.429
local terms energy: -104.982052
where:
bonds (distance) C4'-P energy: -25.026
bonds (distance) P-C4' energy: -31.809
flat angles C4'-P-C4' energy: -24.392
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -2.865
Dist. restrs. and SS energy: 20.944 (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: 6
=====================================
Write number: 150
Temperature: 1.350000
Total energy: -137.446327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.446327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.277080 (E_RNA)
where:
Base-Base interactions energy: -58.715
where: short stacking energy: -27.863
Base-Backbone interact. energy: -0.958
local terms energy: -94.211901
where:
bonds (distance) C4'-P energy: -23.935
bonds (distance) P-C4' energy: -32.124
flat angles C4'-P-C4' energy: -24.952
flat angles P-C4'-P energy: -15.272
tors. eta vs tors. theta energy: 2.071
Dist. restrs. and SS energy: 14.831 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.608 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 151
Temperature: 0.900000
Total energy: -531.840788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.840788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.137416 (E_RNA)
where:
Base-Base interactions energy: -380.697
where: short stacking energy: -146.246
Base-Backbone interact. energy: -2.767
local terms energy: -159.672589
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -32.408
flat angles C4'-P-C4' energy: -32.298
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -48.588
Dist. restrs. and SS energy: 11.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 151
Temperature: 0.950000
Total energy: -517.412035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.412035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.135614 (E_RNA)
where:
Base-Base interactions energy: -363.237
where: short stacking energy: -154.495
Base-Backbone interact. energy: -1.580
local terms energy: -168.319120
where:
bonds (distance) C4'-P energy: -31.517
bonds (distance) P-C4' energy: -28.199
flat angles C4'-P-C4' energy: -33.541
flat angles P-C4'-P energy: -25.845
tors. eta vs tors. theta energy: -49.217
Dist. restrs. and SS energy: 15.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 151
Temperature: 1.000000
Total energy: -459.573092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.573092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.282908 (E_RNA)
where:
Base-Base interactions energy: -311.597
where: short stacking energy: -132.596
Base-Backbone interact. energy: -1.004
local terms energy: -161.681818
where:
bonds (distance) C4'-P energy: -32.298
bonds (distance) P-C4' energy: -31.518
flat angles C4'-P-C4' energy: -33.265
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -39.546
Dist. restrs. and SS energy: 14.710 (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: 151
Temperature: 1.050000
Total energy: -458.032686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.996406 (E_RNA)
where:
Base-Base interactions energy: -319.814
where: short stacking energy: -133.788
Base-Backbone interact. energy: -0.892
local terms energy: -154.290913
where:
bonds (distance) C4'-P energy: -24.524
bonds (distance) P-C4' energy: -31.885
flat angles C4'-P-C4' energy: -38.139
flat angles P-C4'-P energy: -22.318
tors. eta vs tors. theta energy: -37.426
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: 5, replica: 9
=====================================
Write number: 151
Temperature: 1.100000
Total energy: -379.345038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.345038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.638118 (E_RNA)
where:
Base-Base interactions energy: -261.053
where: short stacking energy: -112.563
Base-Backbone interact. energy: 0.613
local terms energy: -128.198631
where:
bonds (distance) C4'-P energy: -28.724
bonds (distance) P-C4' energy: -20.953
flat angles C4'-P-C4' energy: -34.034
flat angles P-C4'-P energy: -15.847
tors. eta vs tors. theta energy: -28.642
Dist. restrs. and SS energy: 9.293 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 151
Temperature: 1.150000
Total energy: -379.223289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.223289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.503648 (E_RNA)
where:
Base-Base interactions energy: -250.632
where: short stacking energy: -107.251
Base-Backbone interact. energy: -1.054
local terms energy: -141.817546
where:
bonds (distance) C4'-P energy: -33.137
bonds (distance) P-C4' energy: -31.640
flat angles C4'-P-C4' energy: -28.510
flat angles P-C4'-P energy: -21.578
tors. eta vs tors. theta energy: -26.952
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: 7, replica: 7
=====================================
Write number: 151
Temperature: 1.200000
Total energy: -234.237056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.237056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.945319 (E_RNA)
where:
Base-Base interactions energy: -131.286
where: short stacking energy: -76.674
Base-Backbone interact. energy: -0.030
local terms energy: -120.629589
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -22.938
tors. eta vs tors. theta energy: -11.246
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: 5
=====================================
Write number: 151
Temperature: 1.250000
Total energy: -159.476637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.476637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.216808 (E_RNA)
where:
Base-Base interactions energy: -80.714
where: short stacking energy: -42.543
Base-Backbone interact. energy: -1.025
local terms energy: -91.477558
where:
bonds (distance) C4'-P energy: -27.874
bonds (distance) P-C4' energy: -26.515
flat angles C4'-P-C4' energy: -24.537
flat angles P-C4'-P energy: -12.130
tors. eta vs tors. theta energy: -0.422
Dist. restrs. and SS energy: 13.740 (S_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: 151
Temperature: 1.300000
Total energy: -155.550672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.550672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.439835 (E_RNA)
where:
Base-Base interactions energy: -68.796
where: short stacking energy: -47.474
Base-Backbone interact. energy: -0.685
local terms energy: -101.958564
where:
bonds (distance) C4'-P energy: -29.613
bonds (distance) P-C4' energy: -36.468
flat angles C4'-P-C4' energy: -20.375
flat angles P-C4'-P energy: -12.668
tors. eta vs tors. theta energy: -2.834
Dist. restrs. and SS energy: 15.889 (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: 6
=====================================
Write number: 151
Temperature: 1.350000
Total energy: -163.985037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.985037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.602362 (E_RNA)
where:
Base-Base interactions energy: -76.988
where: short stacking energy: -46.476
Base-Backbone interact. energy: -0.509
local terms energy: -102.227776
where:
bonds (distance) C4'-P energy: -22.415
bonds (distance) P-C4' energy: -31.311
flat angles C4'-P-C4' energy: -27.831
flat angles P-C4'-P energy: -16.915
tors. eta vs tors. theta energy: -3.756
Dist. restrs. and SS energy: 15.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 152
Temperature: 0.900000
Total energy: -531.560166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.560166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.164943 (E_RNA)
where:
Base-Base interactions energy: -371.681
where: short stacking energy: -161.459
Base-Backbone interact. energy: -1.584
local terms energy: -170.899988
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -29.516
flat angles C4'-P-C4' energy: -33.905
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 12.605 (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: 1
=====================================
Write number: 152
Temperature: 0.950000
Total energy: -526.381635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.381635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.949819 (E_RNA)
where:
Base-Base interactions energy: -373.216
where: short stacking energy: -143.073
Base-Backbone interact. energy: -1.567
local terms energy: -164.167089
where:
bonds (distance) C4'-P energy: -36.428
bonds (distance) P-C4' energy: -28.931
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -20.182
tors. eta vs tors. theta energy: -45.697
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: 152
Temperature: 1.000000
Total energy: -476.694065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.694065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.807573 (E_RNA)
where:
Base-Base interactions energy: -330.427
where: short stacking energy: -129.667
Base-Backbone interact. energy: -0.192
local terms energy: -160.188483
where:
bonds (distance) C4'-P energy: -32.957
bonds (distance) P-C4' energy: -34.269
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -22.850
tors. eta vs tors. theta energy: -35.671
Dist. restrs. and SS energy: 14.114 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 152
Temperature: 1.050000
Total energy: -438.404355 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.404355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.740677 (E_RNA)
where:
Base-Base interactions energy: -299.725
where: short stacking energy: -130.385
Base-Backbone interact. energy: 1.183
local terms energy: -152.198601
where:
bonds (distance) C4'-P energy: -31.401
bonds (distance) P-C4' energy: -23.484
flat angles C4'-P-C4' energy: -31.180
flat angles P-C4'-P energy: -24.536
tors. eta vs tors. theta energy: -41.598
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: 5, replica: 2
=====================================
Write number: 152
Temperature: 1.100000
Total energy: -402.819800 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.819800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.234757 (E_RNA)
where:
Base-Base interactions energy: -278.698
where: short stacking energy: -116.989
Base-Backbone interact. energy: -0.910
local terms energy: -141.627670
where:
bonds (distance) C4'-P energy: -25.617
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -23.348
tors. eta vs tors. theta energy: -31.893
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: 6, replica: 9
=====================================
Write number: 152
Temperature: 1.150000
Total energy: -326.923979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.923979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.327848 (E_RNA)
where:
Base-Base interactions energy: -198.992
where: short stacking energy: -89.698
Base-Backbone interact. energy: -1.402
local terms energy: -137.933902
where:
bonds (distance) C4'-P energy: -27.271
bonds (distance) P-C4' energy: -34.335
flat angles C4'-P-C4' energy: -27.733
flat angles P-C4'-P energy: -20.327
tors. eta vs tors. theta energy: -28.268
Dist. restrs. and SS energy: 11.404 (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: 7
=====================================
Write number: 152
Temperature: 1.200000
Total energy: -287.546303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.546303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.071829 (E_RNA)
where:
Base-Base interactions energy: -182.281
where: short stacking energy: -86.416
Base-Backbone interact. energy: 0.223
local terms energy: -119.013857
where:
bonds (distance) C4'-P energy: -24.826
bonds (distance) P-C4' energy: -32.438
flat angles C4'-P-C4' energy: -27.935
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -16.442
Dist. restrs. and SS energy: 13.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 152
Temperature: 1.250000
Total energy: -158.576566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.576566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.590751 (E_RNA)
where:
Base-Base interactions energy: -63.931
where: short stacking energy: -43.397
Base-Backbone interact. energy: 2.633
local terms energy: -111.292836
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -22.986
flat angles P-C4'-P energy: -27.464
tors. eta vs tors. theta energy: -0.565
Dist. restrs. and SS energy: 14.014 (S_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: 152
Temperature: 1.300000
Total energy: -159.590919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.590919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.225991 (E_RNA)
where:
Base-Base interactions energy: -89.645
where: short stacking energy: -42.152
Base-Backbone interact. energy: -0.439
local terms energy: -89.141717
where:
bonds (distance) C4'-P energy: -27.099
bonds (distance) P-C4' energy: -24.363
flat angles C4'-P-C4' energy: -30.104
flat angles P-C4'-P energy: -13.028
tors. eta vs tors. theta energy: 5.452
Dist. restrs. and SS energy: 19.635 (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: 152
Temperature: 1.350000
Total energy: -146.923785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.923785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.584923 (E_RNA)
where:
Base-Base interactions energy: -71.808
where: short stacking energy: -44.271
Base-Backbone interact. energy: 0.234
local terms energy: -96.010428
where:
bonds (distance) C4'-P energy: -26.093
bonds (distance) P-C4' energy: -30.913
flat angles C4'-P-C4' energy: -22.339
flat angles P-C4'-P energy: -16.436
tors. eta vs tors. theta energy: -0.229
Dist. restrs. and SS energy: 20.661 (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: 4
=====================================
Write number: 153
Temperature: 0.900000
Total energy: -532.127144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.127144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.019239 (E_RNA)
where:
Base-Base interactions energy: -368.002
where: short stacking energy: -152.390
Base-Backbone interact. energy: -1.343
local terms energy: -176.674429
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -35.709
flat angles C4'-P-C4' energy: -30.468
flat angles P-C4'-P energy: -26.593
tors. eta vs tors. theta energy: -53.937
Dist. restrs. and SS energy: 13.892 (S_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: 153
Temperature: 0.950000
Total energy: -541.070655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.070655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.643447 (E_RNA)
where:
Base-Base interactions energy: -380.897
where: short stacking energy: -156.178
Base-Backbone interact. energy: -1.672
local terms energy: -172.074805
where:
bonds (distance) C4'-P energy: -34.852
bonds (distance) P-C4' energy: -33.329
flat angles C4'-P-C4' energy: -33.190
flat angles P-C4'-P energy: -24.182
tors. eta vs tors. theta energy: -46.522
Dist. restrs. and SS energy: 13.573 (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: 10
=====================================
Write number: 153
Temperature: 1.000000
Total energy: -464.583607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.583607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.675867 (E_RNA)
where:
Base-Base interactions energy: -327.809
where: short stacking energy: -130.489
Base-Backbone interact. energy: -0.754
local terms energy: -150.113288
where:
bonds (distance) C4'-P energy: -22.372
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -39.319
Dist. restrs. and SS energy: 14.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 153
Temperature: 1.050000
Total energy: -428.131308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.131308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.988510 (E_RNA)
where:
Base-Base interactions energy: -287.942
where: short stacking energy: -125.194
Base-Backbone interact. energy: -2.941
local terms energy: -151.105569
where:
bonds (distance) C4'-P energy: -27.447
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -26.076
tors. eta vs tors. theta energy: -35.667
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: 5, replica: 2
=====================================
Write number: 153
Temperature: 1.100000
Total energy: -404.704043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.704043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.304621 (E_RNA)
where:
Base-Base interactions energy: -269.902
where: short stacking energy: -108.666
Base-Backbone interact. energy: -0.947
local terms energy: -153.455510
where:
bonds (distance) C4'-P energy: -28.463
bonds (distance) P-C4' energy: -37.946
flat angles C4'-P-C4' energy: -28.254
flat angles P-C4'-P energy: -19.304
tors. eta vs tors. theta energy: -39.488
Dist. restrs. and SS energy: 19.601 (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: 7
=====================================
Write number: 153
Temperature: 1.150000
Total energy: -298.130928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.130928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.185341 (E_RNA)
where:
Base-Base interactions energy: -196.032
where: short stacking energy: -94.530
Base-Backbone interact. energy: -0.972
local terms energy: -113.180846
where:
bonds (distance) C4'-P energy: -19.729
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -27.999
flat angles P-C4'-P energy: -18.210
tors. eta vs tors. theta energy: -16.229
Dist. restrs. and SS energy: 12.054 (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: 9
=====================================
Write number: 153
Temperature: 1.200000
Total energy: -352.549739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.549739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.211008 (E_RNA)
where:
Base-Base interactions energy: -240.987
where: short stacking energy: -111.448
Base-Backbone interact. energy: -0.007
local terms energy: -125.217153
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -35.023
flat angles C4'-P-C4' energy: -23.750
flat angles P-C4'-P energy: -13.296
tors. eta vs tors. theta energy: -31.370
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: 8, replica: 8
=====================================
Write number: 153
Temperature: 1.250000
Total energy: -203.643983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.643983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.524847 (E_RNA)
where:
Base-Base interactions energy: -106.915
where: short stacking energy: -65.455
Base-Backbone interact. energy: -0.410
local terms energy: -109.199828
where:
bonds (distance) C4'-P energy: -22.125
bonds (distance) P-C4' energy: -29.296
flat angles C4'-P-C4' energy: -24.444
flat angles P-C4'-P energy: -23.985
tors. eta vs tors. theta energy: -9.350
Dist. restrs. and SS energy: 12.881 (S_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: 153
Temperature: 1.300000
Total energy: -151.679696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.679696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.826009 (E_RNA)
where:
Base-Base interactions energy: -72.188
where: short stacking energy: -37.420
Base-Backbone interact. energy: -0.456
local terms energy: -97.182253
where:
bonds (distance) C4'-P energy: -27.180
bonds (distance) P-C4' energy: -25.451
flat angles C4'-P-C4' energy: -30.487
flat angles P-C4'-P energy: -14.939
tors. eta vs tors. theta energy: 0.875
Dist. restrs. and SS energy: 18.146 (S_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: 153
Temperature: 1.350000
Total energy: -200.164168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.164168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.640893 (E_RNA)
where:
Base-Base interactions energy: -100.480
where: short stacking energy: -48.607
Base-Backbone interact. energy: 0.076
local terms energy: -108.237556
where:
bonds (distance) C4'-P energy: -29.725
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -24.702
flat angles P-C4'-P energy: -19.265
tors. eta vs tors. theta energy: -4.528
Dist. restrs. and SS energy: 8.477 (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: 1
=====================================
Write number: 154
Temperature: 0.900000
Total energy: -538.675681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.675681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.230098 (E_RNA)
where:
Base-Base interactions energy: -369.575
where: short stacking energy: -146.933
Base-Backbone interact. energy: -3.274
local terms energy: -178.381644
where:
bonds (distance) C4'-P energy: -35.022
bonds (distance) P-C4' energy: -35.392
flat angles C4'-P-C4' energy: -35.770
flat angles P-C4'-P energy: -28.417
tors. eta vs tors. theta energy: -43.781
Dist. restrs. and SS energy: 12.554 (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: 4
=====================================
Write number: 154
Temperature: 0.950000
Total energy: -518.955429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.955429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.713486 (E_RNA)
where:
Base-Base interactions energy: -369.705
where: short stacking energy: -144.571
Base-Backbone interact. energy: -0.755
local terms energy: -162.489271
where:
bonds (distance) C4'-P energy: -30.643
bonds (distance) P-C4' energy: -31.414
flat angles C4'-P-C4' energy: -35.974
flat angles P-C4'-P energy: -14.086
tors. eta vs tors. theta energy: -50.373
Dist. restrs. and SS energy: 13.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.236 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 154
Temperature: 1.000000
Total energy: -464.694820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.694820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.441285 (E_RNA)
where:
Base-Base interactions energy: -325.564
where: short stacking energy: -128.792
Base-Backbone interact. energy: -0.239
local terms energy: -153.638293
where:
bonds (distance) C4'-P energy: -35.624
bonds (distance) P-C4' energy: -36.360
flat angles C4'-P-C4' energy: -26.752
flat angles P-C4'-P energy: -20.374
tors. eta vs tors. theta energy: -34.527
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: 3
=====================================
Write number: 154
Temperature: 1.050000
Total energy: -423.737980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.737980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.407311 (E_RNA)
where:
Base-Base interactions energy: -278.419
where: short stacking energy: -124.119
Base-Backbone interact. energy: 1.243
local terms energy: -156.230505
where:
bonds (distance) C4'-P energy: -32.852
bonds (distance) P-C4' energy: -33.178
flat angles C4'-P-C4' energy: -33.479
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -35.562
Dist. restrs. and SS energy: 9.669 (S_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: 154
Temperature: 1.100000
Total energy: -398.075565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.075565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.699992 (E_RNA)
where:
Base-Base interactions energy: -267.307
where: short stacking energy: -112.953
Base-Backbone interact. energy: -3.040
local terms energy: -144.009184
where:
bonds (distance) C4'-P energy: -34.511
bonds (distance) P-C4' energy: -28.990
flat angles C4'-P-C4' energy: -27.906
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: -35.232
Dist. restrs. and SS energy: 15.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.656 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 154
Temperature: 1.150000
Total energy: -289.352665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.352665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.605666 (E_RNA)
where:
Base-Base interactions energy: -169.239
where: short stacking energy: -92.652
Base-Backbone interact. energy: -0.610
local terms energy: -136.180010
where:
bonds (distance) C4'-P energy: -25.919
bonds (distance) P-C4' energy: -37.085
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -22.256
Dist. restrs. and SS energy: 16.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 154
Temperature: 1.200000
Total energy: -312.628178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -312.628178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.397493 (E_RNA)
where:
Base-Base interactions energy: -194.031
where: short stacking energy: -87.521
Base-Backbone interact. energy: 0.727
local terms energy: -129.093989
where:
bonds (distance) C4'-P energy: -25.607
bonds (distance) P-C4' energy: -33.310
flat angles C4'-P-C4' energy: -32.773
flat angles P-C4'-P energy: -9.932
tors. eta vs tors. theta energy: -27.472
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: 8, replica: 8
=====================================
Write number: 154
Temperature: 1.250000
Total energy: -244.717666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.717666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.391198 (E_RNA)
where:
Base-Base interactions energy: -132.976
where: short stacking energy: -68.370
Base-Backbone interact. energy: 0.376
local terms energy: -120.791468
where:
bonds (distance) C4'-P energy: -32.494
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -28.285
flat angles P-C4'-P energy: -19.175
tors. eta vs tors. theta energy: -6.585
Dist. restrs. and SS energy: 8.674 (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: 6
=====================================
Write number: 154
Temperature: 1.300000
Total energy: -148.626770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.626770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.764771 (E_RNA)
where:
Base-Base interactions energy: -70.218
where: short stacking energy: -40.528
Base-Backbone interact. energy: -0.194
local terms energy: -89.116650
where:
bonds (distance) C4'-P energy: -31.414
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -17.749
flat angles P-C4'-P energy: -15.532
tors. eta vs tors. theta energy: 1.551
Dist. restrs. and SS energy: 9.138 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.763 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 154
Temperature: 1.350000
Total energy: -150.700012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.700012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.765056 (E_RNA)
where:
Base-Base interactions energy: -74.532
where: short stacking energy: -40.555
Base-Backbone interact. energy: 1.538
local terms energy: -90.770834
where:
bonds (distance) C4'-P energy: -29.682
bonds (distance) P-C4' energy: -28.565
flat angles C4'-P-C4' energy: -29.028
flat angles P-C4'-P energy: -6.751
tors. eta vs tors. theta energy: 3.255
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: 1
=====================================
Write number: 155
Temperature: 0.900000
Total energy: -522.832411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.832411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.106168 (E_RNA)
where:
Base-Base interactions energy: -370.278
where: short stacking energy: -153.629
Base-Backbone interact. energy: -2.176
local terms energy: -162.652117
where:
bonds (distance) C4'-P energy: -33.366
bonds (distance) P-C4' energy: -29.967
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -24.546
tors. eta vs tors. theta energy: -42.934
Dist. restrs. and SS energy: 12.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 155
Temperature: 0.950000
Total energy: -493.326496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.326496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.236885 (E_RNA)
where:
Base-Base interactions energy: -338.909
where: short stacking energy: -136.564
Base-Backbone interact. energy: -2.246
local terms energy: -166.680374
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -33.426
flat angles C4'-P-C4' energy: -38.470
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -41.405
Dist. restrs. and SS energy: 13.910 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.599 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 155
Temperature: 1.000000
Total energy: -473.101361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.101361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.939192 (E_RNA)
where:
Base-Base interactions energy: -333.572
where: short stacking energy: -130.791
Base-Backbone interact. energy: 1.193
local terms energy: -154.559616
where:
bonds (distance) C4'-P energy: -31.238
bonds (distance) P-C4' energy: -26.387
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -27.614
tors. eta vs tors. theta energy: -36.703
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: 4, replica: 2
=====================================
Write number: 155
Temperature: 1.050000
Total energy: -403.071494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.071494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.791178 (E_RNA)
where:
Base-Base interactions energy: -275.277
where: short stacking energy: -113.378
Base-Backbone interact. energy: -1.506
local terms energy: -148.007759
where:
bonds (distance) C4'-P energy: -33.634
bonds (distance) P-C4' energy: -31.895
flat angles C4'-P-C4' energy: -32.920
flat angles P-C4'-P energy: -22.875
tors. eta vs tors. theta energy: -26.684
Dist. restrs. and SS energy: 21.720 (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: 3
=====================================
Write number: 155
Temperature: 1.100000
Total energy: -400.137178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.137178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.759568 (E_RNA)
where:
Base-Base interactions energy: -266.600
where: short stacking energy: -120.318
Base-Backbone interact. energy: -1.017
local terms energy: -142.141844
where:
bonds (distance) C4'-P energy: -36.008
bonds (distance) P-C4' energy: -23.556
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -19.326
tors. eta vs tors. theta energy: -36.670
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: 6, replica: 7
=====================================
Write number: 155
Temperature: 1.150000
Total energy: -323.382876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.382876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.151125 (E_RNA)
where:
Base-Base interactions energy: -223.986
where: short stacking energy: -90.909
Base-Backbone interact. energy: 2.155
local terms energy: -115.320374
where:
bonds (distance) C4'-P energy: -25.428
bonds (distance) P-C4' energy: -33.778
flat angles C4'-P-C4' energy: -21.133
flat angles P-C4'-P energy: -15.273
tors. eta vs tors. theta energy: -19.708
Dist. restrs. and SS energy: 13.768 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 155
Temperature: 1.200000
Total energy: -286.867974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.867974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.875713 (E_RNA)
where:
Base-Base interactions energy: -180.686
where: short stacking energy: -76.170
Base-Backbone interact. energy: -0.807
local terms energy: -113.382292
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -34.558
flat angles C4'-P-C4' energy: -24.594
flat angles P-C4'-P energy: -16.951
tors. eta vs tors. theta energy: -11.058
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: 8, replica: 6
=====================================
Write number: 155
Temperature: 1.250000
Total energy: -182.433862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.433862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.465119 (E_RNA)
where:
Base-Base interactions energy: -102.868
where: short stacking energy: -43.184
Base-Backbone interact. energy: 0.462
local terms energy: -93.484533
where:
bonds (distance) C4'-P energy: -23.597
bonds (distance) P-C4' energy: -26.642
flat angles C4'-P-C4' energy: -24.317
flat angles P-C4'-P energy: -15.952
tors. eta vs tors. theta energy: -2.976
Dist. restrs. and SS energy: 13.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.425 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 155
Temperature: 1.300000
Total energy: -164.977954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.977954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.071644 (E_RNA)
where:
Base-Base interactions energy: -84.010
where: short stacking energy: -43.566
Base-Backbone interact. energy: 0.946
local terms energy: -98.007957
where:
bonds (distance) C4'-P energy: -25.374
bonds (distance) P-C4' energy: -30.355
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -8.856
tors. eta vs tors. theta energy: -0.817
Dist. restrs. and SS energy: 16.094 (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: 5
=====================================
Write number: 155
Temperature: 1.350000
Total energy: -137.556632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.556632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.219445 (E_RNA)
where:
Base-Base interactions energy: -58.988
where: short stacking energy: -45.919
Base-Backbone interact. energy: 0.357
local terms energy: -101.231927
where:
bonds (distance) C4'-P energy: -16.786
bonds (distance) P-C4' energy: -36.092
flat angles C4'-P-C4' energy: -29.614
flat angles P-C4'-P energy: -7.175
tors. eta vs tors. theta energy: -11.566
Dist. restrs. and SS energy: 18.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.644 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 156
Temperature: 0.900000
Total energy: -540.375314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.375314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.598681 (E_RNA)
where:
Base-Base interactions energy: -379.026
where: short stacking energy: -161.295
Base-Backbone interact. energy: -1.602
local terms energy: -171.970673
where:
bonds (distance) C4'-P energy: -30.826
bonds (distance) P-C4' energy: -34.552
flat angles C4'-P-C4' energy: -36.951
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -46.020
Dist. restrs. and SS energy: 12.223 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 156
Temperature: 0.950000
Total energy: -491.026241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.026241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.163112 (E_RNA)
where:
Base-Base interactions energy: -342.104
where: short stacking energy: -126.826
Base-Backbone interact. energy: -2.300
local terms energy: -158.758646
where:
bonds (distance) C4'-P energy: -24.751
bonds (distance) P-C4' energy: -36.327
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -41.243
Dist. restrs. and SS energy: 12.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 156
Temperature: 1.000000
Total energy: -472.255324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.255324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.266201 (E_RNA)
where:
Base-Base interactions energy: -338.051
where: short stacking energy: -141.799
Base-Backbone interact. energy: 0.155
local terms energy: -153.370254
where:
bonds (distance) C4'-P energy: -26.127
bonds (distance) P-C4' energy: -34.010
flat angles C4'-P-C4' energy: -31.958
flat angles P-C4'-P energy: -21.154
tors. eta vs tors. theta energy: -40.121
Dist. restrs. and SS energy: 19.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 156
Temperature: 1.050000
Total energy: -418.961303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.961303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.291127 (E_RNA)
where:
Base-Base interactions energy: -283.534
where: short stacking energy: -130.509
Base-Backbone interact. energy: 0.078
local terms energy: -157.835611
where:
bonds (distance) C4'-P energy: -29.466
bonds (distance) P-C4' energy: -35.510
flat angles C4'-P-C4' energy: -35.858
flat angles P-C4'-P energy: -21.689
tors. eta vs tors. theta energy: -35.312
Dist. restrs. and SS energy: 22.330 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 156
Temperature: 1.100000
Total energy: -402.738645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.738645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.543697 (E_RNA)
where:
Base-Base interactions energy: -265.593
where: short stacking energy: -103.848
Base-Backbone interact. energy: -1.469
local terms energy: -152.170748
where:
bonds (distance) C4'-P energy: -35.282
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -33.795
flat angles P-C4'-P energy: -19.876
tors. eta vs tors. theta energy: -32.728
Dist. restrs. and SS energy: 15.805 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 156
Temperature: 1.150000
Total energy: -334.183155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.183155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.017615 (E_RNA)
where:
Base-Base interactions energy: -221.114
where: short stacking energy: -102.382
Base-Backbone interact. energy: -0.127
local terms energy: -126.776882
where:
bonds (distance) C4'-P energy: -23.550
bonds (distance) P-C4' energy: -34.523
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -13.262
tors. eta vs tors. theta energy: -27.650
Dist. restrs. and SS energy: 13.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 9
=====================================
Write number: 156
Temperature: 1.200000
Total energy: -282.676781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.676781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.733592 (E_RNA)
where:
Base-Base interactions energy: -185.121
where: short stacking energy: -68.956
Base-Backbone interact. energy: 0.404
local terms energy: -114.016657
where:
bonds (distance) C4'-P energy: -28.126
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -23.025
flat angles P-C4'-P energy: -19.617
tors. eta vs tors. theta energy: -14.618
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: 8, replica: 6
=====================================
Write number: 156
Temperature: 1.250000
Total energy: -145.527135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.527135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.403997 (E_RNA)
where:
Base-Base interactions energy: -55.799
where: short stacking energy: -44.643
Base-Backbone interact. energy: -1.492
local terms energy: -108.193043
where:
bonds (distance) C4'-P energy: -30.104
bonds (distance) P-C4' energy: -25.507
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -21.014
tors. eta vs tors. theta energy: -0.712
Dist. restrs. and SS energy: 16.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.079 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 156
Temperature: 1.300000
Total energy: -182.434753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.434753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.656664 (E_RNA)
where:
Base-Base interactions energy: -98.561
where: short stacking energy: -58.829
Base-Backbone interact. energy: -1.286
local terms energy: -96.810356
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -24.069
flat angles C4'-P-C4' energy: -25.414
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: -6.921
Dist. restrs. and SS energy: 14.222 (S_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: -139.172710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.172710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.951740 (E_RNA)
where:
Base-Base interactions energy: -63.673
where: short stacking energy: -35.351
Base-Backbone interact. energy: 0.911
local terms energy: -95.189999
where:
bonds (distance) C4'-P energy: -22.290
bonds (distance) P-C4' energy: -28.945
flat angles C4'-P-C4' energy: -17.040
flat angles P-C4'-P energy: -23.793
tors. eta vs tors. theta energy: -3.123
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: 1, replica: 1
=====================================
Write number: 157
Temperature: 0.900000
Total energy: -538.163131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.163131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.460219 (E_RNA)
where:
Base-Base interactions energy: -376.373
where: short stacking energy: -152.931
Base-Backbone interact. energy: -2.388
local terms energy: -173.699410
where:
bonds (distance) C4'-P energy: -29.064
bonds (distance) P-C4' energy: -36.987
flat angles C4'-P-C4' energy: -36.506
flat angles P-C4'-P energy: -23.500
tors. eta vs tors. theta energy: -47.642
Dist. restrs. and SS energy: 14.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 157
Temperature: 0.950000
Total energy: -503.224130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.224130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.354343 (E_RNA)
where:
Base-Base interactions energy: -353.386
where: short stacking energy: -135.660
Base-Backbone interact. energy: 0.763
local terms energy: -160.731934
where:
bonds (distance) C4'-P energy: -36.534
bonds (distance) P-C4' energy: -26.041
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -21.675
tors. eta vs tors. theta energy: -45.540
Dist. restrs. and SS energy: 10.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 157
Temperature: 1.000000
Total energy: -463.674425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.674425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.891100 (E_RNA)
where:
Base-Base interactions energy: -316.889
where: short stacking energy: -130.681
Base-Backbone interact. energy: 3.253
local terms energy: -166.254820
where:
bonds (distance) C4'-P energy: -32.526
bonds (distance) P-C4' energy: -32.933
flat angles C4'-P-C4' energy: -35.105
flat angles P-C4'-P energy: -27.293
tors. eta vs tors. theta energy: -38.397
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: 4, replica: 2
=====================================
Write number: 157
Temperature: 1.050000
Total energy: -397.031584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.031584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.947473 (E_RNA)
where:
Base-Base interactions energy: -270.444
where: short stacking energy: -114.732
Base-Backbone interact. energy: -1.137
local terms energy: -141.366068
where:
bonds (distance) C4'-P energy: -33.656
bonds (distance) P-C4' energy: -27.649
flat angles C4'-P-C4' energy: -25.899
flat angles P-C4'-P energy: -19.284
tors. eta vs tors. theta energy: -34.877
Dist. restrs. and SS energy: 15.916 (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: 3
=====================================
Write number: 157
Temperature: 1.100000
Total energy: -389.761083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.761083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.665137 (E_RNA)
where:
Base-Base interactions energy: -255.564
where: short stacking energy: -113.728
Base-Backbone interact. energy: -2.122
local terms energy: -150.070397
where:
bonds (distance) C4'-P energy: -28.680
bonds (distance) P-C4' energy: -34.269
flat angles C4'-P-C4' energy: -36.777
flat angles P-C4'-P energy: -19.782
tors. eta vs tors. theta energy: -30.562
Dist. restrs. and SS energy: 16.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.091 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 157
Temperature: 1.150000
Total energy: -298.718153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.718153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.971415 (E_RNA)
where:
Base-Base interactions energy: -188.609
where: short stacking energy: -92.129
Base-Backbone interact. energy: 0.427
local terms energy: -129.789151
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -36.112
flat angles C4'-P-C4' energy: -32.169
flat angles P-C4'-P energy: -14.113
tors. eta vs tors. theta energy: -19.556
Dist. restrs. and SS energy: 19.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 157
Temperature: 1.200000
Total energy: -289.800119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.800119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.316767 (E_RNA)
where:
Base-Base interactions energy: -192.216
where: short stacking energy: -96.651
Base-Backbone interact. energy: 1.091
local terms energy: -108.191747
where:
bonds (distance) C4'-P energy: -28.691
bonds (distance) P-C4' energy: -25.061
flat angles C4'-P-C4' energy: -23.119
flat angles P-C4'-P energy: -19.081
tors. eta vs tors. theta energy: -12.239
Dist. restrs. and SS energy: 9.517 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 157
Temperature: 1.250000
Total energy: -201.932521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.932521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.753021 (E_RNA)
where:
Base-Base interactions energy: -107.655
where: short stacking energy: -64.384
Base-Backbone interact. energy: -1.381
local terms energy: -110.716641
where:
bonds (distance) C4'-P energy: -27.954
bonds (distance) P-C4' energy: -16.452
flat angles C4'-P-C4' energy: -32.320
flat angles P-C4'-P energy: -26.481
tors. eta vs tors. theta energy: -7.509
Dist. restrs. and SS energy: 17.821 (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: 6
=====================================
Write number: 157
Temperature: 1.300000
Total energy: -150.520405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.520405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.247702 (E_RNA)
where:
Base-Base interactions energy: -82.354
where: short stacking energy: -29.962
Base-Backbone interact. energy: 0.861
local terms energy: -86.754704
where:
bonds (distance) C4'-P energy: -30.953
bonds (distance) P-C4' energy: -33.587
flat angles C4'-P-C4' energy: -25.179
flat angles P-C4'-P energy: -11.244
tors. eta vs tors. theta energy: 14.208
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: 10, replica: 8
=====================================
Write number: 157
Temperature: 1.350000
Total energy: -130.323326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.323326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.188741 (E_RNA)
where:
Base-Base interactions energy: -49.711
where: short stacking energy: -34.272
Base-Backbone interact. energy: -0.674
local terms energy: -100.804200
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -35.170
flat angles C4'-P-C4' energy: -26.715
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -0.274
Dist. restrs. and SS energy: 20.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 158
Temperature: 0.900000
Total energy: -535.453645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.453645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.011623 (E_RNA)
where:
Base-Base interactions energy: -369.815
where: short stacking energy: -149.298
Base-Backbone interact. energy: -0.825
local terms energy: -178.371896
where:
bonds (distance) C4'-P energy: -31.789
bonds (distance) P-C4' energy: -35.661
flat angles C4'-P-C4' energy: -36.454
flat angles P-C4'-P energy: -25.232
tors. eta vs tors. theta energy: -49.235
Dist. restrs. and SS energy: 13.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 158
Temperature: 0.950000
Total energy: -498.855152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.855152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.794547 (E_RNA)
where:
Base-Base interactions energy: -343.917
where: short stacking energy: -149.903
Base-Backbone interact. energy: -0.741
local terms energy: -169.136423
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -34.697
flat angles C4'-P-C4' energy: -35.811
flat angles P-C4'-P energy: -17.740
tors. eta vs tors. theta energy: -49.110
Dist. restrs. and SS energy: 14.939 (S_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: 158
Temperature: 1.000000
Total energy: -475.132684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.132684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.499978 (E_RNA)
where:
Base-Base interactions energy: -325.549
where: short stacking energy: -136.079
Base-Backbone interact. energy: -0.466
local terms energy: -167.484062
where:
bonds (distance) C4'-P energy: -28.872
bonds (distance) P-C4' energy: -33.662
flat angles C4'-P-C4' energy: -39.539
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -42.414
Dist. restrs. and SS energy: 18.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 158
Temperature: 1.050000
Total energy: -402.583466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.583466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.816201 (E_RNA)
where:
Base-Base interactions energy: -269.482
where: short stacking energy: -107.941
Base-Backbone interact. energy: -0.637
local terms energy: -152.697490
where:
bonds (distance) C4'-P energy: -26.036
bonds (distance) P-C4' energy: -34.873
flat angles C4'-P-C4' energy: -33.535
flat angles P-C4'-P energy: -24.710
tors. eta vs tors. theta energy: -33.543
Dist. restrs. and SS energy: 20.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 158
Temperature: 1.100000
Total energy: -389.804420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.804420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.591841 (E_RNA)
where:
Base-Base interactions energy: -265.213
where: short stacking energy: -117.447
Base-Backbone interact. energy: 0.192
local terms energy: -139.696843
where:
bonds (distance) C4'-P energy: -33.928
bonds (distance) P-C4' energy: -26.912
flat angles C4'-P-C4' energy: -31.647
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -25.604
Dist. restrs. and SS energy: 13.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 158
Temperature: 1.150000
Total energy: -316.653490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.116908 (E_RNA)
where:
Base-Base interactions energy: -205.821
where: short stacking energy: -95.973
Base-Backbone interact. energy: -0.330
local terms energy: -120.965893
where:
bonds (distance) C4'-P energy: -20.936
bonds (distance) P-C4' energy: -28.855
flat angles C4'-P-C4' energy: -34.429
flat angles P-C4'-P energy: -12.952
tors. eta vs tors. theta energy: -23.794
Dist. restrs. and SS energy: 10.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 158
Temperature: 1.200000
Total energy: -306.317461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.317461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.998137 (E_RNA)
where:
Base-Base interactions energy: -199.129
where: short stacking energy: -102.609
Base-Backbone interact. energy: -1.111
local terms energy: -120.757678
where:
bonds (distance) C4'-P energy: -24.347
bonds (distance) P-C4' energy: -31.226
flat angles C4'-P-C4' energy: -30.325
flat angles P-C4'-P energy: -17.270
tors. eta vs tors. theta energy: -17.589
Dist. restrs. and SS energy: 14.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 158
Temperature: 1.250000
Total energy: -211.698304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.698304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.108295 (E_RNA)
where:
Base-Base interactions energy: -120.444
where: short stacking energy: -61.058
Base-Backbone interact. energy: -0.745
local terms energy: -109.919797
where:
bonds (distance) C4'-P energy: -30.018
bonds (distance) P-C4' energy: -30.462
flat angles C4'-P-C4' energy: -25.815
flat angles P-C4'-P energy: -17.987
tors. eta vs tors. theta energy: -5.638
Dist. restrs. and SS energy: 19.410 (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: 8
=====================================
Write number: 158
Temperature: 1.300000
Total energy: -147.510589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.510589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.599129 (E_RNA)
where:
Base-Base interactions energy: -69.621
where: short stacking energy: -44.572
Base-Backbone interact. energy: -0.620
local terms energy: -93.357698
where:
bonds (distance) C4'-P energy: -23.035
bonds (distance) P-C4' energy: -37.511
flat angles C4'-P-C4' energy: -28.455
flat angles P-C4'-P energy: -11.740
tors. eta vs tors. theta energy: 7.384
Dist. restrs. and SS energy: 16.089 (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: 6
=====================================
Write number: 158
Temperature: 1.350000
Total energy: -148.565216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.565216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.333880 (E_RNA)
where:
Base-Base interactions energy: -71.506
where: short stacking energy: -46.725
Base-Backbone interact. energy: 1.134
local terms energy: -90.961912
where:
bonds (distance) C4'-P energy: -29.101
bonds (distance) P-C4' energy: -29.173
flat angles C4'-P-C4' energy: -13.815
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: 3.204
Dist. restrs. and SS energy: 12.769 (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: 4
=====================================
Write number: 159
Temperature: 0.900000
Total energy: -522.242212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.242212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.926997 (E_RNA)
where:
Base-Base interactions energy: -362.968
where: short stacking energy: -147.989
Base-Backbone interact. energy: -1.991
local terms energy: -171.968202
where:
bonds (distance) C4'-P energy: -31.608
bonds (distance) P-C4' energy: -35.159
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -21.905
tors. eta vs tors. theta energy: -50.660
Dist. restrs. and SS energy: 14.685 (S_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: 159
Temperature: 0.950000
Total energy: -497.823643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.823643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.099086 (E_RNA)
where:
Base-Base interactions energy: -348.828
where: short stacking energy: -137.535
Base-Backbone interact. energy: -0.501
local terms energy: -162.769712
where:
bonds (distance) C4'-P energy: -33.538
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -31.345
flat angles P-C4'-P energy: -25.265
tors. eta vs tors. theta energy: -42.367
Dist. restrs. and SS energy: 14.275 (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: 1
=====================================
Write number: 159
Temperature: 1.000000
Total energy: -503.467628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.467628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.134075 (E_RNA)
where:
Base-Base interactions energy: -352.993
where: short stacking energy: -141.229
Base-Backbone interact. energy: -3.766
local terms energy: -159.375031
where:
bonds (distance) C4'-P energy: -32.400
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -25.795
flat angles P-C4'-P energy: -23.176
tors. eta vs tors. theta energy: -48.135
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: 4, replica: 2
=====================================
Write number: 159
Temperature: 1.050000
Total energy: -415.567496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.567496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.754590 (E_RNA)
where:
Base-Base interactions energy: -288.489
where: short stacking energy: -104.175
Base-Backbone interact. energy: -1.627
local terms energy: -141.638901
where:
bonds (distance) C4'-P energy: -30.077
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -26.710
flat angles P-C4'-P energy: -21.732
tors. eta vs tors. theta energy: -29.991
Dist. restrs. and SS energy: 16.187 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 159
Temperature: 1.100000
Total energy: -396.104329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.104329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.680328 (E_RNA)
where:
Base-Base interactions energy: -260.727
where: short stacking energy: -115.161
Base-Backbone interact. energy: -0.603
local terms energy: -146.349610
where:
bonds (distance) C4'-P energy: -30.401
bonds (distance) P-C4' energy: -33.659
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -13.996
tors. eta vs tors. theta energy: -37.115
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: 6, replica: 9
=====================================
Write number: 159
Temperature: 1.150000
Total energy: -316.022264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.022264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.971629 (E_RNA)
where:
Base-Base interactions energy: -217.689
where: short stacking energy: -102.658
Base-Backbone interact. energy: 1.500
local terms energy: -118.782900
where:
bonds (distance) C4'-P energy: -30.330
bonds (distance) P-C4' energy: -26.643
flat angles C4'-P-C4' energy: -28.657
flat angles P-C4'-P energy: -12.006
tors. eta vs tors. theta energy: -21.147
Dist. restrs. and SS energy: 18.949 (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: 7
=====================================
Write number: 159
Temperature: 1.200000
Total energy: -260.875517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.875517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.963937 (E_RNA)
where:
Base-Base interactions energy: -153.800
where: short stacking energy: -69.912
Base-Backbone interact. energy: -0.964
local terms energy: -117.200046
where:
bonds (distance) C4'-P energy: -29.258
bonds (distance) P-C4' energy: -30.340
flat angles C4'-P-C4' energy: -29.644
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: -18.767
Dist. restrs. and SS energy: 11.088 (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: 5
=====================================
Write number: 159
Temperature: 1.250000
Total energy: -189.390711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.390711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.720339 (E_RNA)
where:
Base-Base interactions energy: -111.820
where: short stacking energy: -64.407
Base-Backbone interact. energy: -0.759
local terms energy: -104.141609
where:
bonds (distance) C4'-P energy: -24.146
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -19.910
flat angles P-C4'-P energy: -17.390
tors. eta vs tors. theta energy: -12.098
Dist. restrs. and SS energy: 27.330 (S_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: -210.247843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.247843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.937938 (E_RNA)
where:
Base-Base interactions energy: -111.143
where: short stacking energy: -57.694
Base-Backbone interact. energy: 0.636
local terms energy: -115.430632
where:
bonds (distance) C4'-P energy: -28.262
bonds (distance) P-C4' energy: -27.910
flat angles C4'-P-C4' energy: -26.764
flat angles P-C4'-P energy: -20.519
tors. eta vs tors. theta energy: -11.976
Dist. restrs. and SS energy: 15.690 (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: 6
=====================================
Write number: 159
Temperature: 1.350000
Total energy: -139.385881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.385881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.519388 (E_RNA)
where:
Base-Base interactions energy: -45.452
where: short stacking energy: -28.023
Base-Backbone interact. energy: -0.967
local terms energy: -103.099818
where:
bonds (distance) C4'-P energy: -31.039
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -14.570
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -3.547
Dist. restrs. and SS energy: 10.134 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 160
Temperature: 0.900000
Total energy: -533.129704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.129704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.420753 (E_RNA)
where:
Base-Base interactions energy: -368.093
where: short stacking energy: -148.373
Base-Backbone interact. energy: -1.510
local terms energy: -176.816994
where:
bonds (distance) C4'-P energy: -32.727
bonds (distance) P-C4' energy: -33.739
flat angles C4'-P-C4' energy: -32.531
flat angles P-C4'-P energy: -28.600
tors. eta vs tors. theta energy: -49.221
Dist. restrs. and SS energy: 13.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 160
Temperature: 0.950000
Total energy: -474.165930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.191795 (E_RNA)
where:
Base-Base interactions energy: -329.534
where: short stacking energy: -132.481
Base-Backbone interact. energy: 1.159
local terms energy: -165.816523
where:
bonds (distance) C4'-P energy: -39.253
bonds (distance) P-C4' energy: -39.910
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -17.410
tors. eta vs tors. theta energy: -36.863
Dist. restrs. and SS energy: 20.026 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 160
Temperature: 1.000000
Total energy: -485.080773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.080773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.330816 (E_RNA)
where:
Base-Base interactions energy: -340.521
where: short stacking energy: -151.117
Base-Backbone interact. energy: -1.171
local terms energy: -158.638891
where:
bonds (distance) C4'-P energy: -35.724
bonds (distance) P-C4' energy: -24.446
flat angles C4'-P-C4' energy: -35.211
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -43.145
Dist. restrs. and SS energy: 15.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 160
Temperature: 1.050000
Total energy: -406.615594 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.615594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.274629 (E_RNA)
where:
Base-Base interactions energy: -277.130
where: short stacking energy: -121.908
Base-Backbone interact. energy: -2.742
local terms energy: -139.402097
where:
bonds (distance) C4'-P energy: -25.102
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -25.720
flat angles P-C4'-P energy: -21.531
tors. eta vs tors. theta energy: -33.681
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: 5, replica: 3
=====================================
Write number: 160
Temperature: 1.100000
Total energy: -403.742023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.742023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.562061 (E_RNA)
where:
Base-Base interactions energy: -266.490
where: short stacking energy: -116.441
Base-Backbone interact. energy: 3.445
local terms energy: -154.516932
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -37.676
flat angles C4'-P-C4' energy: -30.857
flat angles P-C4'-P energy: -23.696
tors. eta vs tors. theta energy: -34.147
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: 6, replica: 9
=====================================
Write number: 160
Temperature: 1.150000
Total energy: -274.592392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.592392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.329044 (E_RNA)
where:
Base-Base interactions energy: -164.685
where: short stacking energy: -82.750
Base-Backbone interact. energy: 3.086
local terms energy: -123.730370
where:
bonds (distance) C4'-P energy: -34.892
bonds (distance) P-C4' energy: -32.115
flat angles C4'-P-C4' energy: -27.878
flat angles P-C4'-P energy: -18.084
tors. eta vs tors. theta energy: -10.762
Dist. restrs. and SS energy: 10.737 (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: 7
=====================================
Write number: 160
Temperature: 1.200000
Total energy: -224.295803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.295803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.304396 (E_RNA)
where:
Base-Base interactions energy: -137.277
where: short stacking energy: -47.361
Base-Backbone interact. energy: -1.857
local terms energy: -98.170242
where:
bonds (distance) C4'-P energy: -24.162
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -23.657
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -2.812
Dist. restrs. and SS energy: 13.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 160
Temperature: 1.250000
Total energy: -170.639316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.639316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.756168 (E_RNA)
where:
Base-Base interactions energy: -77.184
where: short stacking energy: -40.452
Base-Backbone interact. energy: -1.379
local terms energy: -98.192799
where:
bonds (distance) C4'-P energy: -21.602
bonds (distance) P-C4' energy: -28.020
flat angles C4'-P-C4' energy: -21.881
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -8.018
Dist. restrs. and SS energy: 6.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 160
Temperature: 1.300000
Total energy: -167.168368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.168368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.880574 (E_RNA)
where:
Base-Base interactions energy: -88.207
where: short stacking energy: -39.061
Base-Backbone interact. energy: -2.022
local terms energy: -86.651547
where:
bonds (distance) C4'-P energy: -31.590
bonds (distance) P-C4' energy: -28.932
flat angles C4'-P-C4' energy: -16.680
flat angles P-C4'-P energy: -10.636
tors. eta vs tors. theta energy: 1.186
Dist. restrs. and SS energy: 9.712 (S_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: -157.302432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.302432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.088393 (E_RNA)
where:
Base-Base interactions energy: -83.035
where: short stacking energy: -42.863
Base-Backbone interact. energy: 1.234
local terms energy: -91.287532
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -25.303
flat angles C4'-P-C4' energy: -25.836
flat angles P-C4'-P energy: -16.697
tors. eta vs tors. theta energy: -2.684
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: 1, replica: 4
=====================================
Write number: 161
Temperature: 0.900000
Total energy: -522.565557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.565557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.523344 (E_RNA)
where:
Base-Base interactions energy: -364.281
where: short stacking energy: -146.549
Base-Backbone interact. energy: -1.256
local terms energy: -170.985991
where:
bonds (distance) C4'-P energy: -32.022
bonds (distance) P-C4' energy: -34.088
flat angles C4'-P-C4' energy: -34.969
flat angles P-C4'-P energy: -23.928
tors. eta vs tors. theta energy: -45.979
Dist. restrs. and SS energy: 13.958 (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: 1
=====================================
Write number: 161
Temperature: 0.950000
Total energy: -490.381861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.381861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.105497 (E_RNA)
where:
Base-Base interactions energy: -342.337
where: short stacking energy: -134.793
Base-Backbone interact. energy: -1.190
local terms energy: -156.578906
where:
bonds (distance) C4'-P energy: -28.424
bonds (distance) P-C4' energy: -34.667
flat angles C4'-P-C4' energy: -36.404
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -40.524
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: 3, replica: 10
=====================================
Write number: 161
Temperature: 1.000000
Total energy: -474.179793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.179793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.146577 (E_RNA)
where:
Base-Base interactions energy: -335.819
where: short stacking energy: -137.192
Base-Backbone interact. energy: -0.625
local terms energy: -153.701688
where:
bonds (distance) C4'-P energy: -31.056
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -39.590
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -36.751
Dist. restrs. and SS energy: 15.967 (S_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: 161
Temperature: 1.050000
Total energy: -418.362171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.362171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.136952 (E_RNA)
where:
Base-Base interactions energy: -288.444
where: short stacking energy: -125.023
Base-Backbone interact. energy: -1.084
local terms energy: -144.624220
where:
bonds (distance) C4'-P energy: -25.543
bonds (distance) P-C4' energy: -34.511
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -30.136
Dist. restrs. and SS energy: 14.775 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.015 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 161
Temperature: 1.100000
Total energy: -403.526433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.526433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.779092 (E_RNA)
where:
Base-Base interactions energy: -278.118
where: short stacking energy: -116.899
Base-Backbone interact. energy: -2.060
local terms energy: -139.600714
where:
bonds (distance) C4'-P energy: -31.200
bonds (distance) P-C4' energy: -36.454
flat angles C4'-P-C4' energy: -25.016
flat angles P-C4'-P energy: -15.936
tors. eta vs tors. theta energy: -30.994
Dist. restrs. and SS energy: 16.253 (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: 9
=====================================
Write number: 161
Temperature: 1.150000
Total energy: -315.080130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.080130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.570477 (E_RNA)
where:
Base-Base interactions energy: -194.231
where: short stacking energy: -94.031
Base-Backbone interact. energy: -0.271
local terms energy: -137.125947
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -29.844
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -22.130
tors. eta vs tors. theta energy: -25.829
Dist. restrs. and SS energy: 16.490 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 161
Temperature: 1.200000
Total energy: -207.405962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.405962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.168487 (E_RNA)
where:
Base-Base interactions energy: -88.491
where: short stacking energy: -65.430
Base-Backbone interact. energy: -0.097
local terms energy: -127.580813
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -34.632
flat angles C4'-P-C4' energy: -33.140
flat angles P-C4'-P energy: -23.072
tors. eta vs tors. theta energy: -8.273
Dist. restrs. and SS energy: 8.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 161
Temperature: 1.250000
Total energy: -176.411366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.411366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.343085 (E_RNA)
where:
Base-Base interactions energy: -88.464
where: short stacking energy: -52.514
Base-Backbone interact. energy: -0.862
local terms energy: -97.016742
where:
bonds (distance) C4'-P energy: -24.556
bonds (distance) P-C4' energy: -30.116
flat angles C4'-P-C4' energy: -24.212
flat angles P-C4'-P energy: -12.696
tors. eta vs tors. theta energy: -5.438
Dist. restrs. and SS energy: 9.932 (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: 5
=====================================
Write number: 161
Temperature: 1.300000
Total energy: -163.415561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.415561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.410204 (E_RNA)
where:
Base-Base interactions energy: -79.094
where: short stacking energy: -52.622
Base-Backbone interact. energy: -1.339
local terms energy: -94.977630
where:
bonds (distance) C4'-P energy: -25.420
bonds (distance) P-C4' energy: -33.454
flat angles C4'-P-C4' energy: -22.306
flat angles P-C4'-P energy: -16.600
tors. eta vs tors. theta energy: 2.803
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: 10, replica: 8
=====================================
Write number: 161
Temperature: 1.350000
Total energy: -141.757069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.757069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.715151 (E_RNA)
where:
Base-Base interactions energy: -43.712
where: short stacking energy: -37.428
Base-Backbone interact. energy: -0.466
local terms energy: -116.537567
where:
bonds (distance) C4'-P energy: -31.378
bonds (distance) P-C4' energy: -34.403
flat angles C4'-P-C4' energy: -25.045
flat angles P-C4'-P energy: -16.221
tors. eta vs tors. theta energy: -9.491
Dist. restrs. and SS energy: 18.958 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 162
Temperature: 0.900000
Total energy: -522.954181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.954181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.027125 (E_RNA)
where:
Base-Base interactions energy: -357.215
where: short stacking energy: -147.817
Base-Backbone interact. energy: -3.046
local terms energy: -174.766236
where:
bonds (distance) C4'-P energy: -35.996
bonds (distance) P-C4' energy: -33.983
flat angles C4'-P-C4' energy: -36.358
flat angles P-C4'-P energy: -27.530
tors. eta vs tors. theta energy: -40.900
Dist. restrs. and SS energy: 12.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 162
Temperature: 0.950000
Total energy: -491.661750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.661750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.077027 (E_RNA)
where:
Base-Base interactions energy: -336.588
where: short stacking energy: -138.886
Base-Backbone interact. energy: -0.795
local terms energy: -170.694407
where:
bonds (distance) C4'-P energy: -35.264
bonds (distance) P-C4' energy: -35.272
flat angles C4'-P-C4' energy: -37.370
flat angles P-C4'-P energy: -25.290
tors. eta vs tors. theta energy: -37.498
Dist. restrs. and SS energy: 16.415 (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: 10
=====================================
Write number: 162
Temperature: 1.000000
Total energy: -485.199917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.199917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.411682 (E_RNA)
where:
Base-Base interactions energy: -351.901
where: short stacking energy: -140.704
Base-Backbone interact. energy: -0.707
local terms energy: -146.804453
where:
bonds (distance) C4'-P energy: -26.729
bonds (distance) P-C4' energy: -27.182
flat angles C4'-P-C4' energy: -31.201
flat angles P-C4'-P energy: -22.247
tors. eta vs tors. theta energy: -39.445
Dist. restrs. and SS energy: 14.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 162
Temperature: 1.050000
Total energy: -424.673436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.673436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.570450 (E_RNA)
where:
Base-Base interactions energy: -292.599
where: short stacking energy: -118.946
Base-Backbone interact. energy: -0.666
local terms energy: -145.550984
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -32.264
flat angles C4'-P-C4' energy: -30.346
flat angles P-C4'-P energy: -16.569
tors. eta vs tors. theta energy: -38.888
Dist. restrs. and SS energy: 13.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 162
Temperature: 1.100000
Total energy: -393.735334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.735334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.222865 (E_RNA)
where:
Base-Base interactions energy: -257.628
where: short stacking energy: -121.945
Base-Backbone interact. energy: -0.486
local terms energy: -151.109589
where:
bonds (distance) C4'-P energy: -31.426
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -31.943
flat angles P-C4'-P energy: -19.312
tors. eta vs tors. theta energy: -34.720
Dist. restrs. and SS energy: 15.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 162
Temperature: 1.150000
Total energy: -335.361884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.361884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.836591 (E_RNA)
where:
Base-Base interactions energy: -218.563
where: short stacking energy: -109.039
Base-Backbone interact. energy: -0.333
local terms energy: -133.996994
where:
bonds (distance) C4'-P energy: -24.419
bonds (distance) P-C4' energy: -34.040
flat angles C4'-P-C4' energy: -27.683
flat angles P-C4'-P energy: -16.445
tors. eta vs tors. theta energy: -31.410
Dist. restrs. and SS energy: 17.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.057 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 162
Temperature: 1.200000
Total energy: -209.544484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.544484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.090924 (E_RNA)
where:
Base-Base interactions energy: -111.248
where: short stacking energy: -58.596
Base-Backbone interact. energy: -1.216
local terms energy: -109.626531
where:
bonds (distance) C4'-P energy: -22.059
bonds (distance) P-C4' energy: -32.407
flat angles C4'-P-C4' energy: -28.334
flat angles P-C4'-P energy: -22.032
tors. eta vs tors. theta energy: -4.794
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: 8, replica: 6
=====================================
Write number: 162
Temperature: 1.250000
Total energy: -201.664760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.664760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.832021 (E_RNA)
where:
Base-Base interactions energy: -113.397
where: short stacking energy: -47.214
Base-Backbone interact. energy: 0.294
local terms energy: -102.729724
where:
bonds (distance) C4'-P energy: -22.437
bonds (distance) P-C4' energy: -37.257
flat angles C4'-P-C4' energy: -24.845
flat angles P-C4'-P energy: -19.278
tors. eta vs tors. theta energy: 1.087
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: 9, replica: 8
=====================================
Write number: 162
Temperature: 1.300000
Total energy: -156.747158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.747158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.229778 (E_RNA)
where:
Base-Base interactions energy: -69.168
where: short stacking energy: -47.877
Base-Backbone interact. energy: 0.671
local terms energy: -100.732385
where:
bonds (distance) C4'-P energy: -28.685
bonds (distance) P-C4' energy: -26.033
flat angles C4'-P-C4' energy: -22.795
flat angles P-C4'-P energy: -16.558
tors. eta vs tors. theta energy: -6.661
Dist. restrs. and SS energy: 12.483 (S_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: 162
Temperature: 1.350000
Total energy: -161.472649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.472649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.858012 (E_RNA)
where:
Base-Base interactions energy: -88.355
where: short stacking energy: -54.217
Base-Backbone interact. energy: -0.962
local terms energy: -87.540582
where:
bonds (distance) C4'-P energy: -20.371
bonds (distance) P-C4' energy: -20.244
flat angles C4'-P-C4' energy: -27.748
flat angles P-C4'-P energy: -13.330
tors. eta vs tors. theta energy: -5.847
Dist. restrs. and SS energy: 15.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 163
Temperature: 0.900000
Total energy: -525.965785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.965785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.937606 (E_RNA)
where:
Base-Base interactions energy: -368.458
where: short stacking energy: -145.797
Base-Backbone interact. energy: -0.197
local terms energy: -169.282235
where:
bonds (distance) C4'-P energy: -32.480
bonds (distance) P-C4' energy: -35.842
flat angles C4'-P-C4' energy: -29.253
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -45.932
Dist. restrs. and SS energy: 11.972 (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: 10
=====================================
Write number: 163
Temperature: 0.950000
Total energy: -497.319755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.319755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.609739 (E_RNA)
where:
Base-Base interactions energy: -356.501
where: short stacking energy: -139.218
Base-Backbone interact. energy: 0.518
local terms energy: -159.627388
where:
bonds (distance) C4'-P energy: -29.757
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -32.618
flat angles P-C4'-P energy: -26.481
tors. eta vs tors. theta energy: -40.496
Dist. restrs. and SS energy: 18.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 163
Temperature: 1.000000
Total energy: -463.780234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.780234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.913139 (E_RNA)
where:
Base-Base interactions energy: -325.168
where: short stacking energy: -150.681
Base-Backbone interact. energy: 0.547
local terms energy: -152.292292
where:
bonds (distance) C4'-P energy: -24.702
bonds (distance) P-C4' energy: -20.997
flat angles C4'-P-C4' energy: -35.019
flat angles P-C4'-P energy: -27.070
tors. eta vs tors. theta energy: -44.504
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: 4, replica: 2
=====================================
Write number: 163
Temperature: 1.050000
Total energy: -409.872709 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.872709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.897518 (E_RNA)
where:
Base-Base interactions energy: -279.194
where: short stacking energy: -125.228
Base-Backbone interact. energy: -0.817
local terms energy: -147.886841
where:
bonds (distance) C4'-P energy: -34.096
bonds (distance) P-C4' energy: -34.978
flat angles C4'-P-C4' energy: -27.069
flat angles P-C4'-P energy: -16.809
tors. eta vs tors. theta energy: -34.935
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: 5, replica: 3
=====================================
Write number: 163
Temperature: 1.100000
Total energy: -412.604498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.604498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.160290 (E_RNA)
where:
Base-Base interactions energy: -274.353
where: short stacking energy: -112.507
Base-Backbone interact. energy: -0.421
local terms energy: -158.478014
where:
bonds (distance) C4'-P energy: -32.048
bonds (distance) P-C4' energy: -31.006
flat angles C4'-P-C4' energy: -34.742
flat angles P-C4'-P energy: -20.375
tors. eta vs tors. theta energy: -40.306
Dist. restrs. and SS energy: 19.556 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 163
Temperature: 1.150000
Total energy: -292.157814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.157814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.170817 (E_RNA)
where:
Base-Base interactions energy: -185.152
where: short stacking energy: -95.543
Base-Backbone interact. energy: -0.650
local terms energy: -117.368018
where:
bonds (distance) C4'-P energy: -29.954
bonds (distance) P-C4' energy: -23.200
flat angles C4'-P-C4' energy: -30.534
flat angles P-C4'-P energy: -16.614
tors. eta vs tors. theta energy: -17.065
Dist. restrs. and SS energy: 11.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 163
Temperature: 1.200000
Total energy: -208.069815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.069815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.612018 (E_RNA)
where:
Base-Base interactions energy: -109.572
where: short stacking energy: -60.654
Base-Backbone interact. energy: -0.975
local terms energy: -109.065287
where:
bonds (distance) C4'-P energy: -21.462
bonds (distance) P-C4' energy: -31.412
flat angles C4'-P-C4' energy: -29.694
flat angles P-C4'-P energy: -21.691
tors. eta vs tors. theta energy: -4.806
Dist. restrs. and SS energy: 11.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 163
Temperature: 1.250000
Total energy: -204.110576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.110576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.045362 (E_RNA)
where:
Base-Base interactions energy: -130.297
where: short stacking energy: -56.912
Base-Backbone interact. energy: -1.533
local terms energy: -87.003786
where:
bonds (distance) C4'-P energy: -21.636
bonds (distance) P-C4' energy: -21.213
flat angles C4'-P-C4' energy: -27.868
flat angles P-C4'-P energy: -12.514
tors. eta vs tors. theta energy: -3.773
Dist. restrs. and SS energy: 12.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.789 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 163
Temperature: 1.300000
Total energy: -175.489832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.489832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.404515 (E_RNA)
where:
Base-Base interactions energy: -87.288
where: short stacking energy: -48.762
Base-Backbone interact. energy: -0.553
local terms energy: -98.564285
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -24.662
flat angles C4'-P-C4' energy: -27.751
flat angles P-C4'-P energy: -15.123
tors. eta vs tors. theta energy: -2.576
Dist. restrs. and SS energy: 10.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 163
Temperature: 1.350000
Total energy: -173.354647 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.354647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.332635 (E_RNA)
where:
Base-Base interactions energy: -76.269
where: short stacking energy: -41.746
Base-Backbone interact. energy: -0.645
local terms energy: -116.418596
where:
bonds (distance) C4'-P energy: -34.089
bonds (distance) P-C4' energy: -31.271
flat angles C4'-P-C4' energy: -29.584
flat angles P-C4'-P energy: -16.730
tors. eta vs tors. theta energy: -4.744
Dist. restrs. and SS energy: 19.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 164
Temperature: 0.900000
Total energy: -503.866411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.866411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.081523 (E_RNA)
where:
Base-Base interactions energy: -362.635
where: short stacking energy: -145.831
Base-Backbone interact. energy: -0.680
local terms energy: -157.766527
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -29.378
flat angles P-C4'-P energy: -16.195
tors. eta vs tors. theta energy: -44.303
Dist. restrs. and SS energy: 17.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 164
Temperature: 0.950000
Total energy: -511.953937 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.953937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.510460 (E_RNA)
where:
Base-Base interactions energy: -364.798
where: short stacking energy: -153.957
Base-Backbone interact. energy: -0.947
local terms energy: -157.765762
where:
bonds (distance) C4'-P energy: -24.730
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -38.074
flat angles P-C4'-P energy: -18.625
tors. eta vs tors. theta energy: -47.883
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: 3, replica: 4
=====================================
Write number: 164
Temperature: 1.000000
Total energy: -484.310223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.310223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.488840 (E_RNA)
where:
Base-Base interactions energy: -336.588
where: short stacking energy: -150.347
Base-Backbone interact. energy: 0.114
local terms energy: -164.949075
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -33.255
flat angles C4'-P-C4' energy: -38.083
flat angles P-C4'-P energy: -16.125
tors. eta vs tors. theta energy: -45.828
Dist. restrs. and SS energy: 16.179 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.935 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 164
Temperature: 1.050000
Total energy: -406.194896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.194896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.863815 (E_RNA)
where:
Base-Base interactions energy: -268.081
where: short stacking energy: -109.775
Base-Backbone interact. energy: -0.657
local terms energy: -156.125156
where:
bonds (distance) C4'-P energy: -27.334
bonds (distance) P-C4' energy: -35.627
flat angles C4'-P-C4' energy: -38.077
flat angles P-C4'-P energy: -23.567
tors. eta vs tors. theta energy: -31.521
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: 5, replica: 3
=====================================
Write number: 164
Temperature: 1.100000
Total energy: -438.062979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.062979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.585257 (E_RNA)
where:
Base-Base interactions energy: -303.030
where: short stacking energy: -132.136
Base-Backbone interact. energy: 0.084
local terms energy: -150.639169
where:
bonds (distance) C4'-P energy: -29.747
bonds (distance) P-C4' energy: -31.643
flat angles C4'-P-C4' energy: -28.898
flat angles P-C4'-P energy: -21.734
tors. eta vs tors. theta energy: -38.617
Dist. restrs. and SS energy: 15.522 (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: 9
=====================================
Write number: 164
Temperature: 1.150000
Total energy: -275.216122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.216122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.177855 (E_RNA)
where:
Base-Base interactions energy: -168.527
where: short stacking energy: -87.629
Base-Backbone interact. energy: -1.471
local terms energy: -115.179146
where:
bonds (distance) C4'-P energy: -28.148
bonds (distance) P-C4' energy: -27.496
flat angles C4'-P-C4' energy: -32.655
flat angles P-C4'-P energy: -10.618
tors. eta vs tors. theta energy: -16.262
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: 7, replica: 6
=====================================
Write number: 164
Temperature: 1.200000
Total energy: -212.454090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.454090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.414413 (E_RNA)
where:
Base-Base interactions energy: -117.421
where: short stacking energy: -63.174
Base-Backbone interact. energy: -1.192
local terms energy: -103.800785
where:
bonds (distance) C4'-P energy: -22.921
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -29.658
flat angles P-C4'-P energy: -15.986
tors. eta vs tors. theta energy: -6.293
Dist. restrs. and SS energy: 9.960 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 164
Temperature: 1.250000
Total energy: -170.208163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.563087 (E_RNA)
where:
Base-Base interactions energy: -72.590
where: short stacking energy: -31.464
Base-Backbone interact. energy: -1.856
local terms energy: -108.117246
where:
bonds (distance) C4'-P energy: -34.799
bonds (distance) P-C4' energy: -33.682
flat angles C4'-P-C4' energy: -15.097
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -5.760
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: 9, replica: 5
=====================================
Write number: 164
Temperature: 1.300000
Total energy: -203.929415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.929415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.840616 (E_RNA)
where:
Base-Base interactions energy: -119.725
where: short stacking energy: -64.935
Base-Backbone interact. energy: -1.037
local terms energy: -101.077841
where:
bonds (distance) C4'-P energy: -27.302
bonds (distance) P-C4' energy: -30.161
flat angles C4'-P-C4' energy: -24.680
flat angles P-C4'-P energy: -14.237
tors. eta vs tors. theta energy: -4.697
Dist. restrs. and SS energy: 17.911 (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: 8
=====================================
Write number: 164
Temperature: 1.350000
Total energy: -145.620754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.620754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.619874 (E_RNA)
where:
Base-Base interactions energy: -88.507
where: short stacking energy: -41.706
Base-Backbone interact. energy: -2.905
local terms energy: -73.208159
where:
bonds (distance) C4'-P energy: -29.858
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -14.211
flat angles P-C4'-P energy: -9.191
tors. eta vs tors. theta energy: 7.687
Dist. restrs. and SS energy: 18.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 10
=====================================
Write number: 165
Temperature: 0.900000
Total energy: -500.508362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.508362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.641970 (E_RNA)
where:
Base-Base interactions energy: -357.959
where: short stacking energy: -143.000
Base-Backbone interact. energy: 0.360
local terms energy: -158.042435
where:
bonds (distance) C4'-P energy: -31.958
bonds (distance) P-C4' energy: -27.759
flat angles C4'-P-C4' energy: -28.837
flat angles P-C4'-P energy: -26.958
tors. eta vs tors. theta energy: -42.530
Dist. restrs. and SS energy: 15.134 (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: 1
=====================================
Write number: 165
Temperature: 0.950000
Total energy: -529.208003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.208003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.535272 (E_RNA)
where:
Base-Base interactions energy: -369.552
where: short stacking energy: -143.067
Base-Backbone interact. energy: -2.671
local terms energy: -169.312318
where:
bonds (distance) C4'-P energy: -28.204
bonds (distance) P-C4' energy: -33.756
flat angles C4'-P-C4' energy: -32.696
flat angles P-C4'-P energy: -28.747
tors. eta vs tors. theta energy: -45.910
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: 3, replica: 4
=====================================
Write number: 165
Temperature: 1.000000
Total energy: -473.958336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.958336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.695929 (E_RNA)
where:
Base-Base interactions energy: -331.271
where: short stacking energy: -141.422
Base-Backbone interact. energy: -1.713
local terms energy: -156.711473
where:
bonds (distance) C4'-P energy: -28.264
bonds (distance) P-C4' energy: -32.687
flat angles C4'-P-C4' energy: -29.335
flat angles P-C4'-P energy: -20.021
tors. eta vs tors. theta energy: -46.404
Dist. restrs. and SS energy: 15.738 (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: 3
=====================================
Write number: 165
Temperature: 1.050000
Total energy: -447.102838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.102838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.699521 (E_RNA)
where:
Base-Base interactions energy: -308.990
where: short stacking energy: -140.694
Base-Backbone interact. energy: -0.738
local terms energy: -159.650470
where:
bonds (distance) C4'-P energy: -30.186
bonds (distance) P-C4' energy: -35.676
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -17.335
tors. eta vs tors. theta energy: -46.433
Dist. restrs. and SS energy: 21.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.680 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 165
Temperature: 1.100000
Total energy: -390.593182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.593182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.254039 (E_RNA)
where:
Base-Base interactions energy: -259.727
where: short stacking energy: -102.951
Base-Backbone interact. energy: -0.837
local terms energy: -148.690218
where:
bonds (distance) C4'-P energy: -36.959
bonds (distance) P-C4' energy: -35.054
flat angles C4'-P-C4' energy: -28.319
flat angles P-C4'-P energy: -22.216
tors. eta vs tors. theta energy: -26.142
Dist. restrs. and SS energy: 18.661 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 165
Temperature: 1.150000
Total energy: -287.582642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.582642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.641409 (E_RNA)
where:
Base-Base interactions energy: -177.864
where: short stacking energy: -80.048
Base-Backbone interact. energy: -1.261
local terms energy: -121.517229
where:
bonds (distance) C4'-P energy: -25.316
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -29.373
flat angles P-C4'-P energy: -20.915
tors. eta vs tors. theta energy: -15.795
Dist. restrs. and SS energy: 13.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 165
Temperature: 1.200000
Total energy: -191.124926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.124926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.666926 (E_RNA)
where:
Base-Base interactions energy: -102.899
where: short stacking energy: -53.105
Base-Backbone interact. energy: 3.063
local terms energy: -103.830929
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -32.746
flat angles C4'-P-C4' energy: -26.446
flat angles P-C4'-P energy: -11.946
tors. eta vs tors. theta energy: -3.708
Dist. restrs. and SS energy: 12.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 165
Temperature: 1.250000
Total energy: -170.087483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.087483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.789580 (E_RNA)
where:
Base-Base interactions energy: -75.308
where: short stacking energy: -52.786
Base-Backbone interact. energy: -1.122
local terms energy: -104.359080
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -25.055
flat angles C4'-P-C4' energy: -27.592
flat angles P-C4'-P energy: -14.125
tors. eta vs tors. theta energy: -7.195
Dist. restrs. and SS energy: 10.702 (S_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: 165
Temperature: 1.300000
Total energy: -172.640957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.640957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.872823 (E_RNA)
where:
Base-Base interactions energy: -88.952
where: short stacking energy: -50.481
Base-Backbone interact. energy: -0.447
local terms energy: -95.473605
where:
bonds (distance) C4'-P energy: -27.272
bonds (distance) P-C4' energy: -26.110
flat angles C4'-P-C4' energy: -20.150
flat angles P-C4'-P energy: -16.819
tors. eta vs tors. theta energy: -5.123
Dist. restrs. and SS energy: 12.232 (S_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: -154.833225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.833225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.328602 (E_RNA)
where:
Base-Base interactions energy: -95.222
where: short stacking energy: -51.567
Base-Backbone interact. energy: 2.173
local terms energy: -78.279842
where:
bonds (distance) C4'-P energy: -25.563
bonds (distance) P-C4' energy: -17.262
flat angles C4'-P-C4' energy: -18.017
flat angles P-C4'-P energy: -11.713
tors. eta vs tors. theta energy: -5.724
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: 1, replica: 1
=====================================
Write number: 166
Temperature: 0.900000
Total energy: -549.513920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.513920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.832624 (E_RNA)
where:
Base-Base interactions energy: -391.315
where: short stacking energy: -144.922
Base-Backbone interact. energy: -2.482
local terms energy: -169.035628
where:
bonds (distance) C4'-P energy: -27.820
bonds (distance) P-C4' energy: -38.172
flat angles C4'-P-C4' energy: -34.905
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -51.113
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: 2, replica: 10
=====================================
Write number: 166
Temperature: 0.950000
Total energy: -503.343417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.343417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.241578 (E_RNA)
where:
Base-Base interactions energy: -346.390
where: short stacking energy: -138.160
Base-Backbone interact. energy: -0.959
local terms energy: -170.892214
where:
bonds (distance) C4'-P energy: -33.520
bonds (distance) P-C4' energy: -33.721
flat angles C4'-P-C4' energy: -38.981
flat angles P-C4'-P energy: -25.017
tors. eta vs tors. theta energy: -39.653
Dist. restrs. and SS energy: 14.898 (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: 4
=====================================
Write number: 166
Temperature: 1.000000
Total energy: -480.741045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.741045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.030633 (E_RNA)
where:
Base-Base interactions energy: -337.967
where: short stacking energy: -147.091
Base-Backbone interact. energy: -0.763
local terms energy: -158.300666
where:
bonds (distance) C4'-P energy: -33.209
bonds (distance) P-C4' energy: -30.791
flat angles C4'-P-C4' energy: -35.517
flat angles P-C4'-P energy: -15.438
tors. eta vs tors. theta energy: -43.346
Dist. restrs. and SS energy: 16.290 (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: 3
=====================================
Write number: 166
Temperature: 1.050000
Total energy: -393.547681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.547681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.170234 (E_RNA)
where:
Base-Base interactions energy: -265.228
where: short stacking energy: -105.591
Base-Backbone interact. energy: -1.434
local terms energy: -148.507353
where:
bonds (distance) C4'-P energy: -32.886
bonds (distance) P-C4' energy: -30.541
flat angles C4'-P-C4' energy: -32.243
flat angles P-C4'-P energy: -17.881
tors. eta vs tors. theta energy: -34.957
Dist. restrs. and SS energy: 21.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 166
Temperature: 1.100000
Total energy: -392.254528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.254528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.910584 (E_RNA)
where:
Base-Base interactions energy: -278.376
where: short stacking energy: -115.904
Base-Backbone interact. energy: -1.248
local terms energy: -138.286709
where:
bonds (distance) C4'-P energy: -23.910
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -32.714
flat angles P-C4'-P energy: -20.631
tors. eta vs tors. theta energy: -30.369
Dist. restrs. and SS energy: 25.656 (S_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: 166
Temperature: 1.150000
Total energy: -271.374742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.374742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.373615 (E_RNA)
where:
Base-Base interactions energy: -153.080
where: short stacking energy: -82.670
Base-Backbone interact. energy: -0.943
local terms energy: -131.350806
where:
bonds (distance) C4'-P energy: -32.811
bonds (distance) P-C4' energy: -34.691
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -16.843
tors. eta vs tors. theta energy: -21.850
Dist. restrs. and SS energy: 13.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 166
Temperature: 1.200000
Total energy: -181.631616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.631616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.629966 (E_RNA)
where:
Base-Base interactions energy: -83.766
where: short stacking energy: -38.223
Base-Backbone interact. energy: 1.319
local terms energy: -113.182616
where:
bonds (distance) C4'-P energy: -32.745
bonds (distance) P-C4' energy: -35.803
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -16.277
tors. eta vs tors. theta energy: 1.833
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: 8, replica: 6
=====================================
Write number: 166
Temperature: 1.250000
Total energy: -199.787576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.787576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.848631 (E_RNA)
where:
Base-Base interactions energy: -115.297
where: short stacking energy: -59.287
Base-Backbone interact. energy: -0.613
local terms energy: -96.938640
where:
bonds (distance) C4'-P energy: -22.553
bonds (distance) P-C4' energy: -24.980
flat angles C4'-P-C4' energy: -27.701
flat angles P-C4'-P energy: -15.336
tors. eta vs tors. theta energy: -6.369
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: 9, replica: 8
=====================================
Write number: 166
Temperature: 1.300000
Total energy: -192.422347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.422347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.192868 (E_RNA)
where:
Base-Base interactions energy: -89.052
where: short stacking energy: -61.942
Base-Backbone interact. energy: 1.219
local terms energy: -114.360148
where:
bonds (distance) C4'-P energy: -17.519
bonds (distance) P-C4' energy: -35.205
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -18.301
tors. eta vs tors. theta energy: -13.026
Dist. restrs. and SS energy: 9.771 (S_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: 166
Temperature: 1.350000
Total energy: -141.214215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.214215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.866616 (E_RNA)
where:
Base-Base interactions energy: -60.854
where: short stacking energy: -39.148
Base-Backbone interact. energy: -1.627
local terms energy: -90.597233
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -24.319
flat angles C4'-P-C4' energy: -24.212
flat angles P-C4'-P energy: -13.375
tors. eta vs tors. theta energy: -3.130
Dist. restrs. and SS energy: 10.652 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.211 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 167
Temperature: 0.900000
Total energy: -534.173162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.173162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.523004 (E_RNA)
where:
Base-Base interactions energy: -383.903
where: short stacking energy: -149.729
Base-Backbone interact. energy: -2.745
local terms energy: -159.875477
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -28.845
flat angles C4'-P-C4' energy: -36.181
flat angles P-C4'-P energy: -24.149
tors. eta vs tors. theta energy: -43.745
Dist. restrs. and SS energy: 12.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 167
Temperature: 0.950000
Total energy: -485.966058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.966058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.750050 (E_RNA)
where:
Base-Base interactions energy: -342.003
where: short stacking energy: -117.768
Base-Backbone interact. energy: -1.047
local terms energy: -163.699943
where:
bonds (distance) C4'-P energy: -37.623
bonds (distance) P-C4' energy: -37.330
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -21.405
tors. eta vs tors. theta energy: -39.837
Dist. restrs. and SS energy: 20.784 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 167
Temperature: 1.000000
Total energy: -475.684176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.684176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.471174 (E_RNA)
where:
Base-Base interactions energy: -314.181
where: short stacking energy: -143.157
Base-Backbone interact. energy: -3.280
local terms energy: -173.010463
where:
bonds (distance) C4'-P energy: -33.465
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -38.028
flat angles P-C4'-P energy: -23.485
tors. eta vs tors. theta energy: -44.807
Dist. restrs. and SS energy: 14.787 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 167
Temperature: 1.050000
Total energy: -426.425781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.425781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.162110 (E_RNA)
where:
Base-Base interactions energy: -280.239
where: short stacking energy: -112.144
Base-Backbone interact. energy: -0.044
local terms energy: -159.878937
where:
bonds (distance) C4'-P energy: -30.783
bonds (distance) P-C4' energy: -41.238
flat angles C4'-P-C4' energy: -32.527
flat angles P-C4'-P energy: -21.044
tors. eta vs tors. theta energy: -34.287
Dist. restrs. and SS energy: 13.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 167
Temperature: 1.100000
Total energy: -392.988232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.988232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.033900 (E_RNA)
where:
Base-Base interactions energy: -276.130
where: short stacking energy: -108.986
Base-Backbone interact. energy: 1.800
local terms energy: -134.703342
where:
bonds (distance) C4'-P energy: -25.869
bonds (distance) P-C4' energy: -32.954
flat angles C4'-P-C4' energy: -21.510
flat angles P-C4'-P energy: -23.384
tors. eta vs tors. theta energy: -30.987
Dist. restrs. and SS energy: 16.046 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 167
Temperature: 1.150000
Total energy: -293.447950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.447950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.392762 (E_RNA)
where:
Base-Base interactions energy: -179.467
where: short stacking energy: -87.203
Base-Backbone interact. energy: -1.612
local terms energy: -119.313916
where:
bonds (distance) C4'-P energy: -29.051
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -31.074
flat angles P-C4'-P energy: -6.716
tors. eta vs tors. theta energy: -23.320
Dist. restrs. and SS energy: 6.945 (S_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: -176.673291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.673291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.340960 (E_RNA)
where:
Base-Base interactions energy: -64.345
where: short stacking energy: -47.722
Base-Backbone interact. energy: -1.150
local terms energy: -121.846197
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -34.939
flat angles C4'-P-C4' energy: -29.288
flat angles P-C4'-P energy: -17.959
tors. eta vs tors. theta energy: -7.624
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: 6
=====================================
Write number: 167
Temperature: 1.250000
Total energy: -259.480802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.480802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.024578 (E_RNA)
where:
Base-Base interactions energy: -166.254
where: short stacking energy: -70.021
Base-Backbone interact. energy: -1.009
local terms energy: -103.761865
where:
bonds (distance) C4'-P energy: -22.466
bonds (distance) P-C4' energy: -23.995
flat angles C4'-P-C4' energy: -27.747
flat angles P-C4'-P energy: -18.801
tors. eta vs tors. theta energy: -10.753
Dist. restrs. and SS energy: 11.544 (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: 167
Temperature: 1.300000
Total energy: -171.510584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.510584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.094675 (E_RNA)
where:
Base-Base interactions energy: -86.107
where: short stacking energy: -49.199
Base-Backbone interact. energy: -1.337
local terms energy: -97.650441
where:
bonds (distance) C4'-P energy: -31.505
bonds (distance) P-C4' energy: -25.685
flat angles C4'-P-C4' energy: -26.499
flat angles P-C4'-P energy: -15.951
tors. eta vs tors. theta energy: 1.989
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: 10, replica: 7
=====================================
Write number: 167
Temperature: 1.350000
Total energy: -144.376821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.376821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.661447 (E_RNA)
where:
Base-Base interactions energy: -68.787
where: short stacking energy: -50.853
Base-Backbone interact. energy: -1.071
local terms energy: -89.677100
where:
bonds (distance) C4'-P energy: -17.005
bonds (distance) P-C4' energy: -33.433
flat angles C4'-P-C4' energy: -21.655
flat angles P-C4'-P energy: -13.402
tors. eta vs tors. theta energy: -4.181
Dist. restrs. and SS energy: 13.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.873 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 168
Temperature: 0.900000
Total energy: -555.343955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -555.343955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.495747 (E_RNA)
where:
Base-Base interactions energy: -386.708
where: short stacking energy: -151.832
Base-Backbone interact. energy: -1.595
local terms energy: -179.192898
where:
bonds (distance) C4'-P energy: -33.296
bonds (distance) P-C4' energy: -32.103
flat angles C4'-P-C4' energy: -35.178
flat angles P-C4'-P energy: -31.330
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 12.152 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 168
Temperature: 0.950000
Total energy: -492.513533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.513533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.001447 (E_RNA)
where:
Base-Base interactions energy: -343.837
where: short stacking energy: -135.766
Base-Backbone interact. energy: -0.873
local terms energy: -163.290698
where:
bonds (distance) C4'-P energy: -28.994
bonds (distance) P-C4' energy: -36.650
flat angles C4'-P-C4' energy: -35.394
flat angles P-C4'-P energy: -27.465
tors. eta vs tors. theta energy: -34.787
Dist. restrs. and SS energy: 15.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 168
Temperature: 1.000000
Total energy: -493.882540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.882540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.493348 (E_RNA)
where:
Base-Base interactions energy: -339.596
where: short stacking energy: -133.199
Base-Backbone interact. energy: -1.388
local terms energy: -168.654142
where:
bonds (distance) C4'-P energy: -36.276
bonds (distance) P-C4' energy: -26.944
flat angles C4'-P-C4' energy: -37.163
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -47.150
Dist. restrs. and SS energy: 15.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 168
Temperature: 1.050000
Total energy: -431.631850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.631850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.118616 (E_RNA)
where:
Base-Base interactions energy: -288.545
where: short stacking energy: -120.939
Base-Backbone interact. energy: -0.875
local terms energy: -157.698059
where:
bonds (distance) C4'-P energy: -25.065
bonds (distance) P-C4' energy: -34.086
flat angles C4'-P-C4' energy: -36.905
flat angles P-C4'-P energy: -19.083
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 15.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 168
Temperature: 1.100000
Total energy: -381.623360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.266207 (E_RNA)
where:
Base-Base interactions energy: -254.091
where: short stacking energy: -108.317
Base-Backbone interact. energy: -1.552
local terms energy: -141.622771
where:
bonds (distance) C4'-P energy: -28.062
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -29.799
flat angles P-C4'-P energy: -20.435
tors. eta vs tors. theta energy: -31.030
Dist. restrs. and SS energy: 15.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 168
Temperature: 1.150000
Total energy: -265.832655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.832655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.169535 (E_RNA)
where:
Base-Base interactions energy: -169.041
where: short stacking energy: -79.615
Base-Backbone interact. energy: -1.095
local terms energy: -113.033418
where:
bonds (distance) C4'-P energy: -20.410
bonds (distance) P-C4' energy: -28.792
flat angles C4'-P-C4' energy: -31.866
flat angles P-C4'-P energy: -17.490
tors. eta vs tors. theta energy: -14.475
Dist. restrs. and SS energy: 17.337 (S_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: 168
Temperature: 1.200000
Total energy: -280.426331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.426331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.969377 (E_RNA)
where:
Base-Base interactions energy: -186.696
where: short stacking energy: -64.562
Base-Backbone interact. energy: -0.352
local terms energy: -111.622748
where:
bonds (distance) C4'-P energy: -31.102
bonds (distance) P-C4' energy: -25.880
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -13.397
tors. eta vs tors. theta energy: -12.583
Dist. restrs. and SS energy: 17.543 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 168
Temperature: 1.250000
Total energy: -158.873900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.873900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.950332 (E_RNA)
where:
Base-Base interactions energy: -73.603
where: short stacking energy: -42.344
Base-Backbone interact. energy: -0.828
local terms energy: -91.519068
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -29.254
flat angles C4'-P-C4' energy: -19.454
flat angles P-C4'-P energy: -19.018
tors. eta vs tors. theta energy: 5.228
Dist. restrs. and SS energy: 7.076 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 168
Temperature: 1.300000
Total energy: -147.843715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.843715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.278093 (E_RNA)
where:
Base-Base interactions energy: -68.365
where: short stacking energy: -35.704
Base-Backbone interact. energy: -1.855
local terms energy: -95.058789
where:
bonds (distance) C4'-P energy: -34.290
bonds (distance) P-C4' energy: -32.042
flat angles C4'-P-C4' energy: -23.626
flat angles P-C4'-P energy: -7.428
tors. eta vs tors. theta energy: 2.327
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: 10, replica: 8
=====================================
Write number: 168
Temperature: 1.350000
Total energy: -176.975336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.975336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.905360 (E_RNA)
where:
Base-Base interactions energy: -102.228
where: short stacking energy: -57.071
Base-Backbone interact. energy: -0.349
local terms energy: -96.328304
where:
bonds (distance) C4'-P energy: -21.655
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -23.553
flat angles P-C4'-P energy: -11.758
tors. eta vs tors. theta energy: -7.338
Dist. restrs. and SS energy: 21.930 (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: 1
=====================================
Write number: 169
Temperature: 0.900000
Total energy: -532.677486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.677486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.994461 (E_RNA)
where:
Base-Base interactions energy: -370.869
where: short stacking energy: -146.956
Base-Backbone interact. energy: -1.743
local terms energy: -176.383040
where:
bonds (distance) C4'-P energy: -33.998
bonds (distance) P-C4' energy: -36.525
flat angles C4'-P-C4' energy: -35.751
flat angles P-C4'-P energy: -25.291
tors. eta vs tors. theta energy: -44.818
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: 2, replica: 10
=====================================
Write number: 169
Temperature: 0.950000
Total energy: -489.436510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.436510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.630248 (E_RNA)
where:
Base-Base interactions energy: -350.327
where: short stacking energy: -141.635
Base-Backbone interact. energy: -2.783
local terms energy: -157.520341
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -36.013
flat angles C4'-P-C4' energy: -35.390
flat angles P-C4'-P energy: -21.214
tors. eta vs tors. theta energy: -35.089
Dist. restrs. and SS energy: 21.194 (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: 4
=====================================
Write number: 169
Temperature: 1.000000
Total energy: -481.014434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.014434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.964566 (E_RNA)
where:
Base-Base interactions energy: -340.089
where: short stacking energy: -136.597
Base-Backbone interact. energy: -1.371
local terms energy: -154.857777
where:
bonds (distance) C4'-P energy: -30.719
bonds (distance) P-C4' energy: -32.414
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -18.520
tors. eta vs tors. theta energy: -38.541
Dist. restrs. and SS energy: 12.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 169
Temperature: 1.050000
Total energy: -421.864995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.864995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.942593 (E_RNA)
where:
Base-Base interactions energy: -294.365
where: short stacking energy: -111.364
Base-Backbone interact. energy: -1.289
local terms energy: -144.288377
where:
bonds (distance) C4'-P energy: -28.842
bonds (distance) P-C4' energy: -31.265
flat angles C4'-P-C4' energy: -31.331
flat angles P-C4'-P energy: -18.156
tors. eta vs tors. theta energy: -34.695
Dist. restrs. and SS energy: 18.078 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 169
Temperature: 1.100000
Total energy: -377.923391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.923391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.048775 (E_RNA)
where:
Base-Base interactions energy: -238.478
where: short stacking energy: -111.798
Base-Backbone interact. energy: -2.388
local terms energy: -147.182955
where:
bonds (distance) C4'-P energy: -32.497
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -35.852
flat angles P-C4'-P energy: -17.241
tors. eta vs tors. theta energy: -30.449
Dist. restrs. and SS energy: 10.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 169
Temperature: 1.150000
Total energy: -277.667980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -277.667980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.486422 (E_RNA)
where:
Base-Base interactions energy: -162.735
where: short stacking energy: -71.927
Base-Backbone interact. energy: -0.847
local terms energy: -128.904381
where:
bonds (distance) C4'-P energy: -30.091
bonds (distance) P-C4' energy: -35.815
flat angles C4'-P-C4' energy: -28.740
flat angles P-C4'-P energy: -24.065
tors. eta vs tors. theta energy: -10.193
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: 6
=====================================
Write number: 169
Temperature: 1.200000
Total energy: -233.605629 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.605629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.089207 (E_RNA)
where:
Base-Base interactions energy: -142.378
where: short stacking energy: -80.192
Base-Backbone interact. energy: -0.307
local terms energy: -120.403543
where:
bonds (distance) C4'-P energy: -28.302
bonds (distance) P-C4' energy: -32.068
flat angles C4'-P-C4' energy: -25.477
flat angles P-C4'-P energy: -15.961
tors. eta vs tors. theta energy: -18.596
Dist. restrs. and SS energy: 29.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 169
Temperature: 1.250000
Total energy: -166.404520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.404520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.868470 (E_RNA)
where:
Base-Base interactions energy: -91.722
where: short stacking energy: -43.528
Base-Backbone interact. energy: -0.264
local terms energy: -94.219385
where:
bonds (distance) C4'-P energy: -22.767
bonds (distance) P-C4' energy: -28.609
flat angles C4'-P-C4' energy: -29.299
flat angles P-C4'-P energy: -13.133
tors. eta vs tors. theta energy: -0.411
Dist. restrs. and SS energy: 19.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.337 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 169
Temperature: 1.300000
Total energy: -141.551597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.551597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.360607 (E_RNA)
where:
Base-Base interactions energy: -60.928
where: short stacking energy: -41.263
Base-Backbone interact. energy: 0.953
local terms energy: -96.385686
where:
bonds (distance) C4'-P energy: -21.639
bonds (distance) P-C4' energy: -26.257
flat angles C4'-P-C4' energy: -31.376
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: 4.038
Dist. restrs. and SS energy: 14.809 (S_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: 169
Temperature: 1.350000
Total energy: -139.379987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.379987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.036456 (E_RNA)
where:
Base-Base interactions energy: -57.458
where: short stacking energy: -28.862
Base-Backbone interact. energy: -0.666
local terms energy: -96.913138
where:
bonds (distance) C4'-P energy: -27.823
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -26.200
flat angles P-C4'-P energy: -16.820
tors. eta vs tors. theta energy: 2.845
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: 1, replica: 1
=====================================
Write number: 170
Temperature: 0.900000
Total energy: -545.800050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.800050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.219446 (E_RNA)
where:
Base-Base interactions energy: -384.324
where: short stacking energy: -149.435
Base-Backbone interact. energy: -1.150
local terms energy: -171.745083
where:
bonds (distance) C4'-P energy: -35.544
bonds (distance) P-C4' energy: -36.840
flat angles C4'-P-C4' energy: -33.519
flat angles P-C4'-P energy: -28.312
tors. eta vs tors. theta energy: -37.530
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: 2, replica: 10
=====================================
Write number: 170
Temperature: 0.950000
Total energy: -489.646173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.646173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.046643 (E_RNA)
where:
Base-Base interactions energy: -345.027
where: short stacking energy: -139.177
Base-Backbone interact. energy: -0.576
local terms energy: -160.443782
where:
bonds (distance) C4'-P energy: -33.184
bonds (distance) P-C4' energy: -33.401
flat angles C4'-P-C4' energy: -38.258
flat angles P-C4'-P energy: -17.908
tors. eta vs tors. theta energy: -37.692
Dist. restrs. and SS energy: 16.400 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 170
Temperature: 1.000000
Total energy: -496.347365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.347365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.147486 (E_RNA)
where:
Base-Base interactions energy: -343.550
where: short stacking energy: -149.306
Base-Backbone interact. energy: -0.425
local terms energy: -170.173081
where:
bonds (distance) C4'-P energy: -36.861
bonds (distance) P-C4' energy: -32.836
flat angles C4'-P-C4' energy: -36.159
flat angles P-C4'-P energy: -17.070
tors. eta vs tors. theta energy: -47.247
Dist. restrs. and SS energy: 17.800 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 2
=====================================
Write number: 170
Temperature: 1.050000
Total energy: -415.933786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.933786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.570342 (E_RNA)
where:
Base-Base interactions energy: -277.320
where: short stacking energy: -126.656
Base-Backbone interact. energy: -0.455
local terms energy: -154.795066
where:
bonds (distance) C4'-P energy: -31.887
bonds (distance) P-C4' energy: -29.332
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -20.878
tors. eta vs tors. theta energy: -39.774
Dist. restrs. and SS energy: 16.637 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 170
Temperature: 1.100000
Total energy: -371.123187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.123187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.886590 (E_RNA)
where:
Base-Base interactions energy: -249.726
where: short stacking energy: -108.441
Base-Backbone interact. energy: -0.171
local terms energy: -134.915050
where:
bonds (distance) C4'-P energy: -21.318
bonds (distance) P-C4' energy: -35.078
flat angles C4'-P-C4' energy: -31.844
flat angles P-C4'-P energy: -15.010
tors. eta vs tors. theta energy: -31.666
Dist. restrs. and SS energy: 12.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.925 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 170
Temperature: 1.150000
Total energy: -259.370787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.370787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.668062 (E_RNA)
where:
Base-Base interactions energy: -176.941
where: short stacking energy: -91.709
Base-Backbone interact. energy: -0.234
local terms energy: -91.493187
where:
bonds (distance) C4'-P energy: -16.547
bonds (distance) P-C4' energy: -26.796
flat angles C4'-P-C4' energy: -25.234
flat angles P-C4'-P energy: -11.239
tors. eta vs tors. theta energy: -11.677
Dist. restrs. and SS energy: 9.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 170
Temperature: 1.200000
Total energy: -184.303446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.303446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.833368 (E_RNA)
where:
Base-Base interactions energy: -104.793
where: short stacking energy: -59.238
Base-Backbone interact. energy: -1.227
local terms energy: -96.813287
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -26.375
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -14.771
tors. eta vs tors. theta energy: -6.268
Dist. restrs. and SS energy: 18.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 170
Temperature: 1.250000
Total energy: -209.032778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.032778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.229752 (E_RNA)
where:
Base-Base interactions energy: -119.717
where: short stacking energy: -51.656
Base-Backbone interact. energy: -1.634
local terms energy: -100.878411
where:
bonds (distance) C4'-P energy: -27.196
bonds (distance) P-C4' energy: -32.447
flat angles C4'-P-C4' energy: -20.444
flat angles P-C4'-P energy: -15.014
tors. eta vs tors. theta energy: -5.776
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: 9, replica: 5
=====================================
Write number: 170
Temperature: 1.300000
Total energy: -167.141220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.141220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.043886 (E_RNA)
where:
Base-Base interactions energy: -76.943
where: short stacking energy: -63.700
Base-Backbone interact. energy: -1.118
local terms energy: -112.983055
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -27.587
flat angles C4'-P-C4' energy: -22.883
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -10.454
Dist. restrs. and SS energy: 23.903 (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: 8
=====================================
Write number: 170
Temperature: 1.350000
Total energy: -135.662557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.662557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.352624 (E_RNA)
where:
Base-Base interactions energy: -72.553
where: short stacking energy: -29.071
Base-Backbone interact. energy: -0.449
local terms energy: -81.350757
where:
bonds (distance) C4'-P energy: -17.397
bonds (distance) P-C4' energy: -26.910
flat angles C4'-P-C4' energy: -25.325
flat angles P-C4'-P energy: -11.761
tors. eta vs tors. theta energy: 0.042
Dist. restrs. and SS energy: 18.690 (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: 171
Temperature: 0.900000
Total energy: -523.274277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.274277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.126688 (E_RNA)
where:
Base-Base interactions energy: -378.059
where: short stacking energy: -145.835
Base-Backbone interact. energy: -1.777
local terms energy: -155.290030
where:
bonds (distance) C4'-P energy: -26.162
bonds (distance) P-C4' energy: -34.322
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -24.954
tors. eta vs tors. theta energy: -38.106
Dist. restrs. and SS energy: 11.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 171
Temperature: 0.950000
Total energy: -512.490460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.490460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.246974 (E_RNA)
where:
Base-Base interactions energy: -370.922
where: short stacking energy: -148.287
Base-Backbone interact. energy: -1.192
local terms energy: -155.279259
where:
bonds (distance) C4'-P energy: -30.341
bonds (distance) P-C4' energy: -24.654
flat angles C4'-P-C4' energy: -33.909
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -46.549
Dist. restrs. and SS energy: 14.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 171
Temperature: 1.000000
Total energy: -467.146894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.146894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.919534 (E_RNA)
where:
Base-Base interactions energy: -329.171
where: short stacking energy: -138.191
Base-Backbone interact. energy: -0.990
local terms energy: -155.758209
where:
bonds (distance) C4'-P energy: -28.213
bonds (distance) P-C4' energy: -32.409
flat angles C4'-P-C4' energy: -31.878
flat angles P-C4'-P energy: -23.796
tors. eta vs tors. theta energy: -39.463
Dist. restrs. and SS energy: 18.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 171
Temperature: 1.050000
Total energy: -404.574496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.574496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.581813 (E_RNA)
where:
Base-Base interactions energy: -278.984
where: short stacking energy: -118.799
Base-Backbone interact. energy: -0.942
local terms energy: -139.655459
where:
bonds (distance) C4'-P energy: -25.327
bonds (distance) P-C4' energy: -33.803
flat angles C4'-P-C4' energy: -36.886
flat angles P-C4'-P energy: -11.417
tors. eta vs tors. theta energy: -32.222
Dist. restrs. and SS energy: 15.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 171
Temperature: 1.100000
Total energy: -414.177075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.177075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.790814 (E_RNA)
where:
Base-Base interactions energy: -277.912
where: short stacking energy: -107.715
Base-Backbone interact. energy: -0.268
local terms energy: -149.627884
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -32.093
flat angles C4'-P-C4' energy: -34.191
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: -33.920
Dist. restrs. and SS energy: 13.614 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 171
Temperature: 1.150000
Total energy: -246.820218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.820218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.385466 (E_RNA)
where:
Base-Base interactions energy: -154.370
where: short stacking energy: -65.855
Base-Backbone interact. energy: -0.261
local terms energy: -102.754220
where:
bonds (distance) C4'-P energy: -28.988
bonds (distance) P-C4' energy: -22.487
flat angles C4'-P-C4' energy: -27.369
flat angles P-C4'-P energy: -22.863
tors. eta vs tors. theta energy: -1.046
Dist. restrs. and SS energy: 10.565 (S_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: 171
Temperature: 1.200000
Total energy: -171.896870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.896870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.489983 (E_RNA)
where:
Base-Base interactions energy: -77.629
where: short stacking energy: -53.354
Base-Backbone interact. energy: -0.510
local terms energy: -105.904739
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -34.716
flat angles C4'-P-C4' energy: -30.338
flat angles P-C4'-P energy: -13.281
tors. eta vs tors. theta energy: -6.119
Dist. restrs. and SS energy: 11.593 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 171
Temperature: 1.250000
Total energy: -181.832232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.832232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.393292 (E_RNA)
where:
Base-Base interactions energy: -95.333
where: short stacking energy: -55.364
Base-Backbone interact. energy: -1.917
local terms energy: -101.143073
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -31.339
flat angles C4'-P-C4' energy: -24.440
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: -2.104
Dist. restrs. and SS energy: 16.561 (S_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: -165.096440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.096440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.691843 (E_RNA)
where:
Base-Base interactions energy: -88.171
where: short stacking energy: -40.365
Base-Backbone interact. energy: 1.393
local terms energy: -89.913737
where:
bonds (distance) C4'-P energy: -23.806
bonds (distance) P-C4' energy: -33.535
flat angles C4'-P-C4' energy: -19.989
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: 7.685
Dist. restrs. and SS energy: 11.595 (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: 171
Temperature: 1.350000
Total energy: -147.999322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.999322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.871749 (E_RNA)
where:
Base-Base interactions energy: -66.327
where: short stacking energy: -43.189
Base-Backbone interact. energy: 2.249
local terms energy: -96.793971
where:
bonds (distance) C4'-P energy: -32.413
bonds (distance) P-C4' energy: -33.681
flat angles C4'-P-C4' energy: -23.383
flat angles P-C4'-P energy: -9.686
tors. eta vs tors. theta energy: 2.368
Dist. restrs. and SS energy: 12.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 172
Temperature: 0.900000
Total energy: -544.009013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.009013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.480944 (E_RNA)
where:
Base-Base interactions energy: -384.020
where: short stacking energy: -147.863
Base-Backbone interact. energy: -1.262
local terms energy: -172.198550
where:
bonds (distance) C4'-P energy: -36.760
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -36.952
flat angles P-C4'-P energy: -23.443
tors. eta vs tors. theta energy: -40.911
Dist. restrs. and SS energy: 13.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 172
Temperature: 0.950000
Total energy: -501.566773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.566773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.687622 (E_RNA)
where:
Base-Base interactions energy: -354.539
where: short stacking energy: -138.012
Base-Backbone interact. energy: -1.128
local terms energy: -160.278603
where:
bonds (distance) C4'-P energy: -33.233
bonds (distance) P-C4' energy: -38.811
flat angles C4'-P-C4' energy: -33.741
flat angles P-C4'-P energy: -12.371
tors. eta vs tors. theta energy: -42.123
Dist. restrs. and SS energy: 14.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 172
Temperature: 1.000000
Total energy: -455.417866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.417866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.583871 (E_RNA)
where:
Base-Base interactions energy: -315.504
where: short stacking energy: -127.920
Base-Backbone interact. energy: -0.292
local terms energy: -155.788338
where:
bonds (distance) C4'-P energy: -27.682
bonds (distance) P-C4' energy: -31.586
flat angles C4'-P-C4' energy: -37.398
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -38.458
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: 4, replica: 3
=====================================
Write number: 172
Temperature: 1.050000
Total energy: -393.500166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.500166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.241207 (E_RNA)
where:
Base-Base interactions energy: -261.874
where: short stacking energy: -123.271
Base-Backbone interact. energy: -1.309
local terms energy: -148.058062
where:
bonds (distance) C4'-P energy: -37.730
bonds (distance) P-C4' energy: -26.568
flat angles C4'-P-C4' energy: -30.587
flat angles P-C4'-P energy: -18.033
tors. eta vs tors. theta energy: -35.141
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: 5, replica: 2
=====================================
Write number: 172
Temperature: 1.100000
Total energy: -430.960747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.960747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.915015 (E_RNA)
where:
Base-Base interactions energy: -287.989
where: short stacking energy: -120.306
Base-Backbone interact. energy: -1.500
local terms energy: -155.426080
where:
bonds (distance) C4'-P energy: -31.715
bonds (distance) P-C4' energy: -29.495
flat angles C4'-P-C4' energy: -33.331
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -37.745
Dist. restrs. and SS energy: 13.954 (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: 9
=====================================
Write number: 172
Temperature: 1.150000
Total energy: -281.465674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.465674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.473161 (E_RNA)
where:
Base-Base interactions energy: -179.576
where: short stacking energy: -86.124
Base-Backbone interact. energy: -1.927
local terms energy: -118.008278
where:
bonds (distance) C4'-P energy: -26.495
bonds (distance) P-C4' energy: -36.671
flat angles C4'-P-C4' energy: -27.040
flat angles P-C4'-P energy: -17.311
tors. eta vs tors. theta energy: -10.491
Dist. restrs. and SS energy: 18.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 172
Temperature: 1.200000
Total energy: -190.605150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.605150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.196509 (E_RNA)
where:
Base-Base interactions energy: -100.470
where: short stacking energy: -39.392
Base-Backbone interact. energy: -0.924
local terms energy: -99.802727
where:
bonds (distance) C4'-P energy: -28.436
bonds (distance) P-C4' energy: -35.049
flat angles C4'-P-C4' energy: -24.895
flat angles P-C4'-P energy: -11.384
tors. eta vs tors. theta energy: -0.039
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: 172
Temperature: 1.250000
Total energy: -162.527987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.527987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.992913 (E_RNA)
where:
Base-Base interactions energy: -73.040
where: short stacking energy: -43.125
Base-Backbone interact. energy: -1.152
local terms energy: -103.801567
where:
bonds (distance) C4'-P energy: -30.588
bonds (distance) P-C4' energy: -37.315
flat angles C4'-P-C4' energy: -27.429
flat angles P-C4'-P energy: -12.575
tors. eta vs tors. theta energy: 4.106
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: 6
=====================================
Write number: 172
Temperature: 1.300000
Total energy: -160.614340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.614340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.429753 (E_RNA)
where:
Base-Base interactions energy: -82.195
where: short stacking energy: -55.841
Base-Backbone interact. energy: 1.221
local terms energy: -88.455737
where:
bonds (distance) C4'-P energy: -17.707
bonds (distance) P-C4' energy: -27.803
flat angles C4'-P-C4' energy: -24.246
flat angles P-C4'-P energy: -15.089
tors. eta vs tors. theta energy: -3.610
Dist. restrs. and SS energy: 8.815 (S_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: 172
Temperature: 1.350000
Total energy: -122.863489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -122.863489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.927713 (E_RNA)
where:
Base-Base interactions energy: -44.489
where: short stacking energy: -44.970
Base-Backbone interact. energy: 0.384
local terms energy: -95.822469
where:
bonds (distance) C4'-P energy: -29.921
bonds (distance) P-C4' energy: -23.919
flat angles C4'-P-C4' energy: -29.342
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: 1.771
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: 1
=====================================
Write number: 173
Temperature: 0.900000
Total energy: -516.800962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.800962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.996785 (E_RNA)
where:
Base-Base interactions energy: -361.643
where: short stacking energy: -141.265
Base-Backbone interact. energy: -1.416
local terms energy: -165.937484
where:
bonds (distance) C4'-P energy: -38.372
bonds (distance) P-C4' energy: -34.555
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -25.108
tors. eta vs tors. theta energy: -37.827
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: 2, replica: 4
=====================================
Write number: 173
Temperature: 0.950000
Total energy: -507.935950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.935950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.191535 (E_RNA)
where:
Base-Base interactions energy: -344.568
where: short stacking energy: -141.362
Base-Backbone interact. energy: -2.210
local terms energy: -172.414275
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -36.962
flat angles C4'-P-C4' energy: -39.367
flat angles P-C4'-P energy: -21.159
tors. eta vs tors. theta energy: -43.955
Dist. restrs. and SS energy: 11.256 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 173
Temperature: 1.000000
Total energy: -474.350654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.350654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.074117 (E_RNA)
where:
Base-Base interactions energy: -349.664
where: short stacking energy: -140.465
Base-Backbone interact. energy: -0.608
local terms energy: -145.801708
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -26.010
flat angles C4'-P-C4' energy: -23.662
flat angles P-C4'-P energy: -20.739
tors. eta vs tors. theta energy: -44.940
Dist. restrs. and SS energy: 21.723 (S_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: 173
Temperature: 1.050000
Total energy: -412.824034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.824034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.009026 (E_RNA)
where:
Base-Base interactions energy: -281.571
where: short stacking energy: -118.902
Base-Backbone interact. energy: -0.084
local terms energy: -148.354390
where:
bonds (distance) C4'-P energy: -26.379
bonds (distance) P-C4' energy: -27.086
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -23.314
tors. eta vs tors. theta energy: -36.968
Dist. restrs. and SS energy: 17.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 173
Temperature: 1.100000
Total energy: -416.446885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.446885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.711418 (E_RNA)
where:
Base-Base interactions energy: -283.441
where: short stacking energy: -111.434
Base-Backbone interact. energy: 1.554
local terms energy: -148.824662
where:
bonds (distance) C4'-P energy: -27.421
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -28.726
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -37.088
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: 9
=====================================
Write number: 173
Temperature: 1.150000
Total energy: -307.151511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.151511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.766290 (E_RNA)
where:
Base-Base interactions energy: -191.729
where: short stacking energy: -80.083
Base-Backbone interact. energy: 1.309
local terms energy: -130.346447
where:
bonds (distance) C4'-P energy: -33.052
bonds (distance) P-C4' energy: -26.548
flat angles C4'-P-C4' energy: -30.501
flat angles P-C4'-P energy: -24.213
tors. eta vs tors. theta energy: -16.032
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: 7, replica: 7
=====================================
Write number: 173
Temperature: 1.200000
Total energy: -201.003621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.003621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.259809 (E_RNA)
where:
Base-Base interactions energy: -97.621
where: short stacking energy: -54.083
Base-Backbone interact. energy: -1.382
local terms energy: -110.256689
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -23.313
flat angles C4'-P-C4' energy: -32.891
flat angles P-C4'-P energy: -10.770
tors. eta vs tors. theta energy: -10.053
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: 8, replica: 6
=====================================
Write number: 173
Temperature: 1.250000
Total energy: -204.251592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -204.251592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.120465 (E_RNA)
where:
Base-Base interactions energy: -111.369
where: short stacking energy: -65.812
Base-Backbone interact. energy: 5.135
local terms energy: -107.886304
where:
bonds (distance) C4'-P energy: -25.561
bonds (distance) P-C4' energy: -27.917
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -11.944
tors. eta vs tors. theta energy: -12.604
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: 9, replica: 5
=====================================
Write number: 173
Temperature: 1.300000
Total energy: -138.056412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.056412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.922583 (E_RNA)
where:
Base-Base interactions energy: -57.758
where: short stacking energy: -33.882
Base-Backbone interact. energy: -1.433
local terms energy: -100.731326
where:
bonds (distance) C4'-P energy: -30.825
bonds (distance) P-C4' energy: -31.783
flat angles C4'-P-C4' energy: -22.370
flat angles P-C4'-P energy: -13.772
tors. eta vs tors. theta energy: -1.982
Dist. restrs. and SS energy: 21.866 (S_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: 173
Temperature: 1.350000
Total energy: -133.469663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.469663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.981203 (E_RNA)
where:
Base-Base interactions energy: -65.473
where: short stacking energy: -41.560
Base-Backbone interact. energy: 0.775
local terms energy: -86.282765
where:
bonds (distance) C4'-P energy: -21.171
bonds (distance) P-C4' energy: -37.143
flat angles C4'-P-C4' energy: -14.309
flat angles P-C4'-P energy: -13.195
tors. eta vs tors. theta energy: -0.464
Dist. restrs. and SS energy: 17.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 174
Temperature: 0.900000
Total energy: -505.670867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.670867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.810574 (E_RNA)
where:
Base-Base interactions energy: -338.402
where: short stacking energy: -132.897
Base-Backbone interact. energy: -2.184
local terms energy: -178.762264
where:
bonds (distance) C4'-P energy: -39.223
bonds (distance) P-C4' energy: -36.920
flat angles C4'-P-C4' energy: -35.160
flat angles P-C4'-P energy: -20.830
tors. eta vs tors. theta energy: -46.629
Dist. restrs. and SS energy: 13.140 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 174
Temperature: 0.950000
Total energy: -498.806284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.806284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.147691 (E_RNA)
where:
Base-Base interactions energy: -339.051
where: short stacking energy: -132.577
Base-Backbone interact. energy: -1.601
local terms energy: -170.495554
where:
bonds (distance) C4'-P energy: -32.557
bonds (distance) P-C4' energy: -36.041
flat angles C4'-P-C4' energy: -36.342
flat angles P-C4'-P energy: -23.687
tors. eta vs tors. theta energy: -41.868
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: 3, replica: 10
=====================================
Write number: 174
Temperature: 1.000000
Total energy: -478.279178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.279178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.352970 (E_RNA)
where:
Base-Base interactions energy: -342.989
where: short stacking energy: -131.619
Base-Backbone interact. energy: -0.723
local terms energy: -155.641497
where:
bonds (distance) C4'-P energy: -31.030
bonds (distance) P-C4' energy: -23.217
flat angles C4'-P-C4' energy: -35.544
flat angles P-C4'-P energy: -26.464
tors. eta vs tors. theta energy: -39.387
Dist. restrs. and SS energy: 21.074 (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: 3
=====================================
Write number: 174
Temperature: 1.050000
Total energy: -420.059942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.059942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.765097 (E_RNA)
where:
Base-Base interactions energy: -285.378
where: short stacking energy: -100.688
Base-Backbone interact. energy: -2.918
local terms energy: -146.468634
where:
bonds (distance) C4'-P energy: -33.747
bonds (distance) P-C4' energy: -36.197
flat angles C4'-P-C4' energy: -27.471
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -25.914
Dist. restrs. and SS energy: 14.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 174
Temperature: 1.100000
Total energy: -391.759603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.759603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.402089 (E_RNA)
where:
Base-Base interactions energy: -254.746
where: short stacking energy: -111.531
Base-Backbone interact. energy: -1.240
local terms energy: -152.416211
where:
bonds (distance) C4'-P energy: -31.167
bonds (distance) P-C4' energy: -34.488
flat angles C4'-P-C4' energy: -29.885
flat angles P-C4'-P energy: -24.870
tors. eta vs tors. theta energy: -32.006
Dist. restrs. and SS energy: 16.642 (S_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: 174
Temperature: 1.150000
Total energy: -296.397883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.397883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.872188 (E_RNA)
where:
Base-Base interactions energy: -183.366
where: short stacking energy: -65.480
Base-Backbone interact. energy: 2.207
local terms energy: -132.713591
where:
bonds (distance) C4'-P energy: -31.765
bonds (distance) P-C4' energy: -30.275
flat angles C4'-P-C4' energy: -26.567
flat angles P-C4'-P energy: -24.981
tors. eta vs tors. theta energy: -19.126
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: 6
=====================================
Write number: 174
Temperature: 1.200000
Total energy: -255.942504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.457057 (E_RNA)
where:
Base-Base interactions energy: -143.064
where: short stacking energy: -77.298
Base-Backbone interact. energy: 1.891
local terms energy: -127.283444
where:
bonds (distance) C4'-P energy: -33.501
bonds (distance) P-C4' energy: -32.344
flat angles C4'-P-C4' energy: -30.205
flat angles P-C4'-P energy: -19.171
tors. eta vs tors. theta energy: -12.063
Dist. restrs. and SS energy: 12.515 (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: 7
=====================================
Write number: 174
Temperature: 1.250000
Total energy: -177.674945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.674945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.575346 (E_RNA)
where:
Base-Base interactions energy: -82.279
where: short stacking energy: -54.663
Base-Backbone interact. energy: -0.582
local terms energy: -109.714577
where:
bonds (distance) C4'-P energy: -22.471
bonds (distance) P-C4' energy: -33.627
flat angles C4'-P-C4' energy: -29.887
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -9.193
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: 9, replica: 5
=====================================
Write number: 174
Temperature: 1.300000
Total energy: -180.618334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.618334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.931071 (E_RNA)
where:
Base-Base interactions energy: -91.828
where: short stacking energy: -35.498
Base-Backbone interact. energy: 1.192
local terms energy: -101.295856
where:
bonds (distance) C4'-P energy: -23.860
bonds (distance) P-C4' energy: -34.982
flat angles C4'-P-C4' energy: -26.668
flat angles P-C4'-P energy: -18.413
tors. eta vs tors. theta energy: 2.628
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: 10, replica: 8
=====================================
Write number: 174
Temperature: 1.350000
Total energy: -157.873903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.873903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.239604 (E_RNA)
where:
Base-Base interactions energy: -67.892
where: short stacking energy: -57.333
Base-Backbone interact. energy: -0.891
local terms energy: -104.287356
where:
bonds (distance) C4'-P energy: -31.134
bonds (distance) P-C4' energy: -28.173
flat angles C4'-P-C4' energy: -29.043
flat angles P-C4'-P energy: -9.087
tors. eta vs tors. theta energy: -6.850
Dist. restrs. and SS energy: 13.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.831 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 175
Temperature: 0.900000
Total energy: -526.347311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.347311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.845709 (E_RNA)
where:
Base-Base interactions energy: -370.643
where: short stacking energy: -152.223
Base-Backbone interact. energy: -1.363
local terms energy: -171.176776
where:
bonds (distance) C4'-P energy: -29.860
bonds (distance) P-C4' energy: -31.288
flat angles C4'-P-C4' energy: -37.490
flat angles P-C4'-P energy: -26.015
tors. eta vs tors. theta energy: -46.523
Dist. restrs. and SS energy: 16.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.336 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 175
Temperature: 0.950000
Total energy: -504.624369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.624369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.280888 (E_RNA)
where:
Base-Base interactions energy: -350.409
where: short stacking energy: -142.946
Base-Backbone interact. energy: -0.689
local terms energy: -166.182433
where:
bonds (distance) C4'-P energy: -30.991
bonds (distance) P-C4' energy: -32.905
flat angles C4'-P-C4' energy: -29.273
flat angles P-C4'-P energy: -27.568
tors. eta vs tors. theta energy: -45.446
Dist. restrs. and SS energy: 12.657 (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: 10
=====================================
Write number: 175
Temperature: 1.000000
Total energy: -488.766577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.766577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.813103 (E_RNA)
where:
Base-Base interactions energy: -339.460
where: short stacking energy: -135.042
Base-Backbone interact. energy: -2.098
local terms energy: -167.254553
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -35.471
flat angles C4'-P-C4' energy: -37.635
flat angles P-C4'-P energy: -23.950
tors. eta vs tors. theta energy: -38.431
Dist. restrs. and SS energy: 20.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 175
Temperature: 1.050000
Total energy: -412.862182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.862182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.630709 (E_RNA)
where:
Base-Base interactions energy: -277.280
where: short stacking energy: -129.982
Base-Backbone interact. energy: -0.423
local terms energy: -149.927570
where:
bonds (distance) C4'-P energy: -26.631
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -38.118
flat angles P-C4'-P energy: -22.422
tors. eta vs tors. theta energy: -30.926
Dist. restrs. and SS energy: 14.769 (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: 2
=====================================
Write number: 175
Temperature: 1.100000
Total energy: -373.464928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.464928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.144525 (E_RNA)
where:
Base-Base interactions energy: -248.812
where: short stacking energy: -107.714
Base-Backbone interact. energy: -0.665
local terms energy: -142.667992
where:
bonds (distance) C4'-P energy: -29.483
bonds (distance) P-C4' energy: -30.497
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -24.846
tors. eta vs tors. theta energy: -25.601
Dist. restrs. and SS energy: 18.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 175
Temperature: 1.150000
Total energy: -295.229318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.229318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.076939 (E_RNA)
where:
Base-Base interactions energy: -201.508
where: short stacking energy: -77.982
Base-Backbone interact. energy: -0.778
local terms energy: -109.790776
where:
bonds (distance) C4'-P energy: -15.027
bonds (distance) P-C4' energy: -34.114
flat angles C4'-P-C4' energy: -29.717
flat angles P-C4'-P energy: -13.585
tors. eta vs tors. theta energy: -17.349
Dist. restrs. and SS energy: 16.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 175
Temperature: 1.200000
Total energy: -228.555429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.555429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.857460 (E_RNA)
where:
Base-Base interactions energy: -131.141
where: short stacking energy: -64.137
Base-Backbone interact. energy: -0.244
local terms energy: -107.472907
where:
bonds (distance) C4'-P energy: -33.897
bonds (distance) P-C4' energy: -28.440
flat angles C4'-P-C4' energy: -22.367
flat angles P-C4'-P energy: -11.253
tors. eta vs tors. theta energy: -11.516
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: 8, replica: 5
=====================================
Write number: 175
Temperature: 1.250000
Total energy: -205.191677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.191677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.253691 (E_RNA)
where:
Base-Base interactions energy: -103.497
where: short stacking energy: -58.915
Base-Backbone interact. energy: -0.651
local terms energy: -118.105613
where:
bonds (distance) C4'-P energy: -20.013
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -18.631
tors. eta vs tors. theta energy: -14.687
Dist. restrs. and SS energy: 17.062 (S_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: 175
Temperature: 1.300000
Total energy: -170.132063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.132063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.264076 (E_RNA)
where:
Base-Base interactions energy: -84.041
where: short stacking energy: -62.496
Base-Backbone interact. energy: -2.551
local terms energy: -100.672494
where:
bonds (distance) C4'-P energy: -26.864
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -18.396
flat angles P-C4'-P energy: -19.036
tors. eta vs tors. theta energy: -6.681
Dist. restrs. and SS energy: 17.132 (S_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: 175
Temperature: 1.350000
Total energy: -151.828822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.828822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.774786 (E_RNA)
where:
Base-Base interactions energy: -55.847
where: short stacking energy: -34.096
Base-Backbone interact. energy: -0.319
local terms energy: -106.608729
where:
bonds (distance) C4'-P energy: -22.402
bonds (distance) P-C4' energy: -32.982
flat angles C4'-P-C4' energy: -30.808
flat angles P-C4'-P energy: -21.341
tors. eta vs tors. theta energy: 0.924
Dist. restrs. and SS energy: 10.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 176
Temperature: 0.900000
Total energy: -520.889617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.821935 (E_RNA)
where:
Base-Base interactions energy: -371.120
where: short stacking energy: -144.430
Base-Backbone interact. energy: -0.706
local terms energy: -162.091418
where:
bonds (distance) C4'-P energy: -31.122
bonds (distance) P-C4' energy: -35.243
flat angles C4'-P-C4' energy: -34.664
flat angles P-C4'-P energy: -20.309
tors. eta vs tors. theta energy: -40.753
Dist. restrs. and SS energy: 12.932 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 176
Temperature: 0.950000
Total energy: -505.867595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.867595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.590002 (E_RNA)
where:
Base-Base interactions energy: -349.460
where: short stacking energy: -134.890
Base-Backbone interact. energy: 0.436
local terms energy: -169.566080
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -30.595
flat angles C4'-P-C4' energy: -40.743
flat angles P-C4'-P energy: -27.507
tors. eta vs tors. theta energy: -38.713
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: 3, replica: 10
=====================================
Write number: 176
Temperature: 1.000000
Total energy: -478.047981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.047981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.197730 (E_RNA)
where:
Base-Base interactions energy: -335.843
where: short stacking energy: -132.664
Base-Backbone interact. energy: -0.550
local terms energy: -157.805299
where:
bonds (distance) C4'-P energy: -25.045
bonds (distance) P-C4' energy: -29.142
flat angles C4'-P-C4' energy: -36.558
flat angles P-C4'-P energy: -23.683
tors. eta vs tors. theta energy: -43.378
Dist. restrs. and SS energy: 16.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 176
Temperature: 1.050000
Total energy: -423.613913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.613913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.954567 (E_RNA)
where:
Base-Base interactions energy: -292.111
where: short stacking energy: -124.334
Base-Backbone interact. energy: -3.184
local terms energy: -143.660033
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -21.616
flat angles C4'-P-C4' energy: -34.060
flat angles P-C4'-P energy: -23.542
tors. eta vs tors. theta energy: -37.441
Dist. restrs. and SS energy: 15.341 (S_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: 176
Temperature: 1.100000
Total energy: -379.828978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.828978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.423293 (E_RNA)
where:
Base-Base interactions energy: -259.113
where: short stacking energy: -120.133
Base-Backbone interact. energy: -0.236
local terms energy: -139.074353
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -38.243
flat angles C4'-P-C4' energy: -28.273
flat angles P-C4'-P energy: -11.331
tors. eta vs tors. theta energy: -35.401
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: 6, replica: 9
=====================================
Write number: 176
Temperature: 1.150000
Total energy: -280.872620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.872620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.713308 (E_RNA)
where:
Base-Base interactions energy: -177.125
where: short stacking energy: -74.825
Base-Backbone interact. energy: 0.711
local terms energy: -121.525416
where:
bonds (distance) C4'-P energy: -31.407
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -31.997
flat angles P-C4'-P energy: -19.718
tors. eta vs tors. theta energy: -10.722
Dist. restrs. and SS energy: 15.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.226 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 176
Temperature: 1.200000
Total energy: -240.768433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.768433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.299715 (E_RNA)
where:
Base-Base interactions energy: -146.425
where: short stacking energy: -72.603
Base-Backbone interact. energy: -1.540
local terms energy: -102.334714
where:
bonds (distance) C4'-P energy: -21.693
bonds (distance) P-C4' energy: -21.138
flat angles C4'-P-C4' energy: -20.592
flat angles P-C4'-P energy: -20.720
tors. eta vs tors. theta energy: -18.192
Dist. restrs. and SS energy: 9.531 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 176
Temperature: 1.250000
Total energy: -223.640188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.640188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.564126 (E_RNA)
where:
Base-Base interactions energy: -115.577
where: short stacking energy: -59.827
Base-Backbone interact. energy: -0.439
local terms energy: -118.094799
where:
bonds (distance) C4'-P energy: -22.503
bonds (distance) P-C4' energy: -37.903
flat angles C4'-P-C4' energy: -26.080
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -10.821
Dist. restrs. and SS energy: 9.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 176
Temperature: 1.300000
Total energy: -154.107020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.107020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.940093 (E_RNA)
where:
Base-Base interactions energy: -72.187
where: short stacking energy: -37.141
Base-Backbone interact. energy: 0.341
local terms energy: -92.094365
where:
bonds (distance) C4'-P energy: -30.126
bonds (distance) P-C4' energy: -31.151
flat angles C4'-P-C4' energy: -22.064
flat angles P-C4'-P energy: -7.678
tors. eta vs tors. theta energy: -1.076
Dist. restrs. and SS energy: 9.833 (S_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: -134.322280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.322280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.513295 (E_RNA)
where:
Base-Base interactions energy: -63.282
where: short stacking energy: -41.969
Base-Backbone interact. energy: -0.824
local terms energy: -92.680647
where:
bonds (distance) C4'-P energy: -30.652
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -22.453
flat angles P-C4'-P energy: -14.737
tors. eta vs tors. theta energy: 3.044
Dist. restrs. and SS energy: 21.191 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 177
Temperature: 0.900000
Total energy: -527.156867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.156867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.319807 (E_RNA)
where:
Base-Base interactions energy: -387.253
where: short stacking energy: -153.051
Base-Backbone interact. energy: -0.535
local terms energy: -153.531520
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -28.968
flat angles C4'-P-C4' energy: -34.276
flat angles P-C4'-P energy: -19.882
tors. eta vs tors. theta energy: -41.502
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: 2, replica: 10
=====================================
Write number: 177
Temperature: 0.950000
Total energy: -482.633569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.633569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.693034 (E_RNA)
where:
Base-Base interactions energy: -338.637
where: short stacking energy: -137.434
Base-Backbone interact. energy: -1.117
local terms energy: -158.938870
where:
bonds (distance) C4'-P energy: -28.343
bonds (distance) P-C4' energy: -31.528
flat angles C4'-P-C4' energy: -37.108
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -37.214
Dist. restrs. and SS energy: 16.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 177
Temperature: 1.000000
Total energy: -501.687231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.687231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.876263 (E_RNA)
where:
Base-Base interactions energy: -352.776
where: short stacking energy: -141.729
Base-Backbone interact. energy: -3.320
local terms energy: -157.780982
where:
bonds (distance) C4'-P energy: -26.086
bonds (distance) P-C4' energy: -32.743
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -22.141
tors. eta vs tors. theta energy: -41.549
Dist. restrs. and SS energy: 12.189 (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: 3
=====================================
Write number: 177
Temperature: 1.050000
Total energy: -462.610972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.610972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.307190 (E_RNA)
where:
Base-Base interactions energy: -329.083
where: short stacking energy: -139.357
Base-Backbone interact. energy: -2.062
local terms energy: -146.161556
where:
bonds (distance) C4'-P energy: -29.261
bonds (distance) P-C4' energy: -25.585
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -21.381
tors. eta vs tors. theta energy: -38.847
Dist. restrs. and SS energy: 14.696 (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: 2
=====================================
Write number: 177
Temperature: 1.100000
Total energy: -393.284308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.284308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.423749 (E_RNA)
where:
Base-Base interactions energy: -271.075
where: short stacking energy: -128.892
Base-Backbone interact. energy: 0.873
local terms energy: -140.221747
where:
bonds (distance) C4'-P energy: -30.053
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -16.738
tors. eta vs tors. theta energy: -31.551
Dist. restrs. and SS energy: 17.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 177
Temperature: 1.150000
Total energy: -302.729071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.729071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.383267 (E_RNA)
where:
Base-Base interactions energy: -198.573
where: short stacking energy: -94.563
Base-Backbone interact. energy: -0.080
local terms energy: -119.896540
where:
bonds (distance) C4'-P energy: -27.681
bonds (distance) P-C4' energy: -34.442
flat angles C4'-P-C4' energy: -26.175
flat angles P-C4'-P energy: -13.553
tors. eta vs tors. theta energy: -18.045
Dist. restrs. and SS energy: 13.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.166 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 177
Temperature: 1.200000
Total energy: -253.222531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.222531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.767297 (E_RNA)
where:
Base-Base interactions energy: -153.839
where: short stacking energy: -80.389
Base-Backbone interact. energy: -2.491
local terms energy: -107.437273
where:
bonds (distance) C4'-P energy: -16.686
bonds (distance) P-C4' energy: -38.110
flat angles C4'-P-C4' energy: -25.881
flat angles P-C4'-P energy: -10.059
tors. eta vs tors. theta energy: -16.701
Dist. restrs. and SS energy: 10.545 (S_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: 177
Temperature: 1.250000
Total energy: -175.027786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.027786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.137936 (E_RNA)
where:
Base-Base interactions energy: -91.686
where: short stacking energy: -62.216
Base-Backbone interact. energy: -0.593
local terms energy: -98.859810
where:
bonds (distance) C4'-P energy: -26.316
bonds (distance) P-C4' energy: -27.411
flat angles C4'-P-C4' energy: -21.998
flat angles P-C4'-P energy: -12.918
tors. eta vs tors. theta energy: -10.217
Dist. restrs. and SS energy: 16.110 (S_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: -209.017012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.017012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.628097 (E_RNA)
where:
Base-Base interactions energy: -140.923
where: short stacking energy: -54.463
Base-Backbone interact. energy: 0.575
local terms energy: -85.280263
where:
bonds (distance) C4'-P energy: -26.746
bonds (distance) P-C4' energy: -29.918
flat angles C4'-P-C4' energy: -24.387
flat angles P-C4'-P energy: -3.480
tors. eta vs tors. theta energy: -0.750
Dist. restrs. and SS energy: 16.611 (S_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: 177
Temperature: 1.350000
Total energy: -129.147219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.147219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -138.841931 (E_RNA)
where:
Base-Base interactions energy: -55.471
where: short stacking energy: -27.473
Base-Backbone interact. energy: -0.887
local terms energy: -82.483630
where:
bonds (distance) C4'-P energy: -28.684
bonds (distance) P-C4' energy: -27.842
flat angles C4'-P-C4' energy: -21.142
flat angles P-C4'-P energy: -14.922
tors. eta vs tors. theta energy: 10.106
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: 1, replica: 4
=====================================
Write number: 178
Temperature: 0.900000
Total energy: -517.062974 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.062974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.807654 (E_RNA)
where:
Base-Base interactions energy: -354.167
where: short stacking energy: -140.665
Base-Backbone interact. energy: -1.268
local terms energy: -178.372190
where:
bonds (distance) C4'-P energy: -37.548
bonds (distance) P-C4' energy: -34.103
flat angles C4'-P-C4' energy: -37.354
flat angles P-C4'-P energy: -28.490
tors. eta vs tors. theta energy: -40.877
Dist. restrs. and SS energy: 16.745 (S_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: 178
Temperature: 0.950000
Total energy: -465.746568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.746568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.435426 (E_RNA)
where:
Base-Base interactions energy: -337.386
where: short stacking energy: -138.515
Base-Backbone interact. energy: -0.483
local terms energy: -148.565632
where:
bonds (distance) C4'-P energy: -30.033
bonds (distance) P-C4' energy: -25.912
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -36.693
Dist. restrs. and SS energy: 20.689 (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: 1
=====================================
Write number: 178
Temperature: 1.000000
Total energy: -495.250456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.250456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.947629 (E_RNA)
where:
Base-Base interactions energy: -344.505
where: short stacking energy: -135.791
Base-Backbone interact. energy: -1.322
local terms energy: -162.873571
where:
bonds (distance) C4'-P energy: -28.540
bonds (distance) P-C4' energy: -33.333
flat angles C4'-P-C4' energy: -28.069
flat angles P-C4'-P energy: -28.432
tors. eta vs tors. theta energy: -44.500
Dist. restrs. and SS energy: 12.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 178
Temperature: 1.050000
Total energy: -433.241137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.241137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.483750 (E_RNA)
where:
Base-Base interactions energy: -303.606
where: short stacking energy: -127.572
Base-Backbone interact. energy: -1.763
local terms energy: -150.114356
where:
bonds (distance) C4'-P energy: -25.898
bonds (distance) P-C4' energy: -35.218
flat angles C4'-P-C4' energy: -37.439
flat angles P-C4'-P energy: -17.947
tors. eta vs tors. theta energy: -33.611
Dist. restrs. and SS energy: 22.243 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 178
Temperature: 1.100000
Total energy: -393.944388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.944388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.056116 (E_RNA)
where:
Base-Base interactions energy: -267.307
where: short stacking energy: -110.592
Base-Backbone interact. energy: 0.174
local terms energy: -142.922536
where:
bonds (distance) C4'-P energy: -25.372
bonds (distance) P-C4' energy: -37.280
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -23.902
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: 6, replica: 9
=====================================
Write number: 178
Temperature: 1.150000
Total energy: -353.351505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.351505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.064694 (E_RNA)
where:
Base-Base interactions energy: -232.501
where: short stacking energy: -100.267
Base-Backbone interact. energy: -0.189
local terms energy: -134.595013
where:
bonds (distance) C4'-P energy: -29.087
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -16.070
tors. eta vs tors. theta energy: -25.016
Dist. restrs. and SS energy: 11.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.221 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 178
Temperature: 1.200000
Total energy: -233.646502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.646502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.417459 (E_RNA)
where:
Base-Base interactions energy: -132.586
where: short stacking energy: -73.188
Base-Backbone interact. energy: -1.988
local terms energy: -115.843487
where:
bonds (distance) C4'-P energy: -26.938
bonds (distance) P-C4' energy: -30.820
flat angles C4'-P-C4' energy: -30.801
flat angles P-C4'-P energy: -16.186
tors. eta vs tors. theta energy: -11.098
Dist. restrs. and SS energy: 16.771 (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: 7
=====================================
Write number: 178
Temperature: 1.250000
Total energy: -177.346012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.346012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.018998 (E_RNA)
where:
Base-Base interactions energy: -77.361
where: short stacking energy: -57.452
Base-Backbone interact. energy: -1.044
local terms energy: -119.614080
where:
bonds (distance) C4'-P energy: -31.205
bonds (distance) P-C4' energy: -31.725
flat angles C4'-P-C4' energy: -25.856
flat angles P-C4'-P energy: -21.804
tors. eta vs tors. theta energy: -9.024
Dist. restrs. and SS energy: 20.673 (S_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: -192.439656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.439656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.845035 (E_RNA)
where:
Base-Base interactions energy: -105.484
where: short stacking energy: -62.062
Base-Backbone interact. energy: 0.328
local terms energy: -101.689716
where:
bonds (distance) C4'-P energy: -27.484
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -24.282
flat angles P-C4'-P energy: -11.759
tors. eta vs tors. theta energy: -3.658
Dist. restrs. and SS energy: 14.405 (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: 8
=====================================
Write number: 178
Temperature: 1.350000
Total energy: -158.679672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.679672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.773303 (E_RNA)
where:
Base-Base interactions energy: -65.911
where: short stacking energy: -48.087
Base-Backbone interact. energy: 1.091
local terms energy: -102.954057
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -28.282
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -8.649
tors. eta vs tors. theta energy: -7.825
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: 1, replica: 4
=====================================
Write number: 179
Temperature: 0.900000
Total energy: -512.607528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.607528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.803948 (E_RNA)
where:
Base-Base interactions energy: -353.582
where: short stacking energy: -141.909
Base-Backbone interact. energy: -1.069
local terms energy: -172.152950
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -38.699
flat angles C4'-P-C4' energy: -31.987
flat angles P-C4'-P energy: -22.799
tors. eta vs tors. theta energy: -46.002
Dist. restrs. and SS energy: 14.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 179
Temperature: 0.950000
Total energy: -521.414584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.414584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.965314 (E_RNA)
where:
Base-Base interactions energy: -366.256
where: short stacking energy: -149.772
Base-Backbone interact. energy: -1.396
local terms energy: -165.313200
where:
bonds (distance) C4'-P energy: -26.926
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -33.624
flat angles P-C4'-P energy: -26.766
tors. eta vs tors. theta energy: -44.389
Dist. restrs. and SS energy: 11.551 (S_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: 179
Temperature: 1.000000
Total energy: -477.573141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.573141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.682355 (E_RNA)
where:
Base-Base interactions energy: -343.759
where: short stacking energy: -130.678
Base-Backbone interact. energy: -0.223
local terms energy: -148.699833
where:
bonds (distance) C4'-P energy: -28.052
bonds (distance) P-C4' energy: -32.580
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -19.904
tors. eta vs tors. theta energy: -33.926
Dist. restrs. and SS energy: 15.109 (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: 3
=====================================
Write number: 179
Temperature: 1.050000
Total energy: -433.147145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.147145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.304924 (E_RNA)
where:
Base-Base interactions energy: -293.563
where: short stacking energy: -126.760
Base-Backbone interact. energy: -1.283
local terms energy: -161.458954
where:
bonds (distance) C4'-P energy: -33.699
bonds (distance) P-C4' energy: -32.489
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -23.719
tors. eta vs tors. theta energy: -32.749
Dist. restrs. and SS energy: 23.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 179
Temperature: 1.100000
Total energy: -388.877088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.877088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.030045 (E_RNA)
where:
Base-Base interactions energy: -252.489
where: short stacking energy: -124.751
Base-Backbone interact. energy: 1.702
local terms energy: -153.242077
where:
bonds (distance) C4'-P energy: -28.077
bonds (distance) P-C4' energy: -36.559
flat angles C4'-P-C4' energy: -26.033
flat angles P-C4'-P energy: -18.543
tors. eta vs tors. theta energy: -44.030
Dist. restrs. and SS energy: 15.153 (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: 179
Temperature: 1.150000
Total energy: -344.688596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.688596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.035464 (E_RNA)
where:
Base-Base interactions energy: -231.626
where: short stacking energy: -103.318
Base-Backbone interact. energy: 1.453
local terms energy: -132.862340
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -35.380
flat angles C4'-P-C4' energy: -32.924
flat angles P-C4'-P energy: -14.650
tors. eta vs tors. theta energy: -22.295
Dist. restrs. and SS energy: 18.347 (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: 179
Temperature: 1.200000
Total energy: -242.412946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.412946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.039879 (E_RNA)
where:
Base-Base interactions energy: -147.939
where: short stacking energy: -74.052
Base-Backbone interact. energy: -0.487
local terms energy: -99.613351
where:
bonds (distance) C4'-P energy: -19.810
bonds (distance) P-C4' energy: -21.479
flat angles C4'-P-C4' energy: -27.397
flat angles P-C4'-P energy: -20.455
tors. eta vs tors. theta energy: -10.472
Dist. restrs. and SS energy: 5.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 179
Temperature: 1.250000
Total energy: -243.503500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.503500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.626531 (E_RNA)
where:
Base-Base interactions energy: -147.156
where: short stacking energy: -52.768
Base-Backbone interact. energy: 3.487
local terms energy: -111.957235
where:
bonds (distance) C4'-P energy: -25.335
bonds (distance) P-C4' energy: -28.357
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -16.473
tors. eta vs tors. theta energy: -7.441
Dist. restrs. and SS energy: 12.123 (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: 7
=====================================
Write number: 179
Temperature: 1.300000
Total energy: -175.900895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.900895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.806485 (E_RNA)
where:
Base-Base interactions energy: -80.237
where: short stacking energy: -54.515
Base-Backbone interact. energy: -1.241
local terms energy: -110.327891
where:
bonds (distance) C4'-P energy: -30.481
bonds (distance) P-C4' energy: -34.146
flat angles C4'-P-C4' energy: -19.875
flat angles P-C4'-P energy: -22.286
tors. eta vs tors. theta energy: -3.540
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: 10, replica: 8
=====================================
Write number: 179
Temperature: 1.350000
Total energy: -154.669410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.669410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.318060 (E_RNA)
where:
Base-Base interactions energy: -60.452
where: short stacking energy: -36.484
Base-Backbone interact. energy: -0.709
local terms energy: -103.157130
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -24.189
flat angles C4'-P-C4' energy: -23.938
flat angles P-C4'-P energy: -17.166
tors. eta vs tors. theta energy: -9.461
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: 1, replica: 1
=====================================
Write number: 180
Temperature: 0.900000
Total energy: -520.186929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.186929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.163693 (E_RNA)
where:
Base-Base interactions energy: -363.262
where: short stacking energy: -141.314
Base-Backbone interact. energy: -2.021
local terms energy: -166.315114
where:
bonds (distance) C4'-P energy: -32.211
bonds (distance) P-C4' energy: -32.054
flat angles C4'-P-C4' energy: -34.617
flat angles P-C4'-P energy: -27.260
tors. eta vs tors. theta energy: -40.174
Dist. restrs. and SS energy: 10.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.434 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 180
Temperature: 0.950000
Total energy: -498.233583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.233583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.412146 (E_RNA)
where:
Base-Base interactions energy: -353.953
where: short stacking energy: -138.655
Base-Backbone interact. energy: 3.156
local terms energy: -160.615702
where:
bonds (distance) C4'-P energy: -32.038
bonds (distance) P-C4' energy: -32.574
flat angles C4'-P-C4' energy: -26.211
flat angles P-C4'-P energy: -22.171
tors. eta vs tors. theta energy: -47.621
Dist. restrs. and SS energy: 13.179 (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: 3
=====================================
Write number: 180
Temperature: 1.000000
Total energy: -454.152310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.152310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.242603 (E_RNA)
where:
Base-Base interactions energy: -322.986
where: short stacking energy: -145.673
Base-Backbone interact. energy: -1.104
local terms energy: -155.153357
where:
bonds (distance) C4'-P energy: -33.214
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -23.694
tors. eta vs tors. theta energy: -35.881
Dist. restrs. and SS energy: 25.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 180
Temperature: 1.050000
Total energy: -464.295824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.295824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.068495 (E_RNA)
where:
Base-Base interactions energy: -334.649
where: short stacking energy: -128.095
Base-Backbone interact. energy: -0.379
local terms energy: -145.040459
where:
bonds (distance) C4'-P energy: -30.012
bonds (distance) P-C4' energy: -22.744
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -20.913
tors. eta vs tors. theta energy: -40.918
Dist. restrs. and SS energy: 15.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 180
Temperature: 1.100000
Total energy: -384.036454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.036454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.530462 (E_RNA)
where:
Base-Base interactions energy: -257.851
where: short stacking energy: -111.921
Base-Backbone interact. energy: -0.428
local terms energy: -141.251679
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -36.297
flat angles P-C4'-P energy: -21.233
tors. eta vs tors. theta energy: -24.004
Dist. restrs. and SS energy: 15.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 180
Temperature: 1.150000
Total energy: -385.273533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.273533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.734043 (E_RNA)
where:
Base-Base interactions energy: -260.052
where: short stacking energy: -105.103
Base-Backbone interact. energy: -1.531
local terms energy: -140.536214
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -28.328
flat angles C4'-P-C4' energy: -27.822
flat angles P-C4'-P energy: -21.166
tors. eta vs tors. theta energy: -34.371
Dist. restrs. and SS energy: 16.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 180
Temperature: 1.200000
Total energy: -265.401965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.401965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.462820 (E_RNA)
where:
Base-Base interactions energy: -170.903
where: short stacking energy: -84.815
Base-Backbone interact. energy: -0.640
local terms energy: -112.919747
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -30.319
flat angles C4'-P-C4' energy: -21.208
flat angles P-C4'-P energy: -20.002
tors. eta vs tors. theta energy: -14.197
Dist. restrs. and SS energy: 19.061 (S_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: 180
Temperature: 1.250000
Total energy: -210.427145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.427145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.404442 (E_RNA)
where:
Base-Base interactions energy: -104.507
where: short stacking energy: -53.538
Base-Backbone interact. energy: -0.281
local terms energy: -117.617106
where:
bonds (distance) C4'-P energy: -33.724
bonds (distance) P-C4' energy: -32.335
flat angles C4'-P-C4' energy: -30.052
flat angles P-C4'-P energy: -15.786
tors. eta vs tors. theta energy: -5.721
Dist. restrs. and SS energy: 11.977 (S_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: -152.505278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.505278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.870148 (E_RNA)
where:
Base-Base interactions energy: -64.408
where: short stacking energy: -52.527
Base-Backbone interact. energy: 0.883
local terms energy: -104.345615
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -30.532
flat angles C4'-P-C4' energy: -24.075
flat angles P-C4'-P energy: -17.681
tors. eta vs tors. theta energy: -4.881
Dist. restrs. and SS energy: 15.365 (S_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: 180
Temperature: 1.350000
Total energy: -137.930576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.930576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.517363 (E_RNA)
where:
Base-Base interactions energy: -59.064
where: short stacking energy: -43.552
Base-Backbone interact. energy: -1.078
local terms energy: -95.375664
where:
bonds (distance) C4'-P energy: -30.479
bonds (distance) P-C4' energy: -26.463
flat angles C4'-P-C4' energy: -23.394
flat angles P-C4'-P energy: -14.044
tors. eta vs tors. theta energy: -0.997
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: 1, replica: 1
=====================================
Write number: 181
Temperature: 0.900000
Total energy: -537.776148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.776148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.381740 (E_RNA)
where:
Base-Base interactions energy: -382.503
where: short stacking energy: -149.015
Base-Backbone interact. energy: -1.526
local terms energy: -163.353064
where:
bonds (distance) C4'-P energy: -24.952
bonds (distance) P-C4' energy: -32.847
flat angles C4'-P-C4' energy: -35.825
flat angles P-C4'-P energy: -24.827
tors. eta vs tors. theta energy: -44.902
Dist. restrs. and SS energy: 9.606 (S_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: 181
Temperature: 0.950000
Total energy: -472.160823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.160823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.952422 (E_RNA)
where:
Base-Base interactions energy: -324.313
where: short stacking energy: -145.847
Base-Backbone interact. energy: -0.091
local terms energy: -168.548854
where:
bonds (distance) C4'-P energy: -33.303
bonds (distance) P-C4' energy: -35.694
flat angles C4'-P-C4' energy: -32.194
flat angles P-C4'-P energy: -23.942
tors. eta vs tors. theta energy: -43.417
Dist. restrs. and SS energy: 20.792 (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: 4
=====================================
Write number: 181
Temperature: 1.000000
Total energy: -494.663425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.663425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.634157 (E_RNA)
where:
Base-Base interactions energy: -343.925
where: short stacking energy: -137.313
Base-Backbone interact. energy: -2.508
local terms energy: -162.330895
where:
bonds (distance) C4'-P energy: -36.411
bonds (distance) P-C4' energy: -24.168
flat angles C4'-P-C4' energy: -35.393
flat angles P-C4'-P energy: -22.111
tors. eta vs tors. theta energy: -44.248
Dist. restrs. and SS energy: 13.971 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 181
Temperature: 1.050000
Total energy: -425.975901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.975901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.129768 (E_RNA)
where:
Base-Base interactions energy: -289.225
where: short stacking energy: -121.530
Base-Backbone interact. energy: -0.473
local terms energy: -150.431249
where:
bonds (distance) C4'-P energy: -28.026
bonds (distance) P-C4' energy: -29.896
flat angles C4'-P-C4' energy: -35.000
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -36.720
Dist. restrs. and SS energy: 14.154 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 181
Temperature: 1.100000
Total energy: -459.488881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.488881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.018894 (E_RNA)
where:
Base-Base interactions energy: -318.669
where: short stacking energy: -123.572
Base-Backbone interact. energy: -2.011
local terms energy: -156.339101
where:
bonds (distance) C4'-P energy: -30.087
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -23.110
tors. eta vs tors. theta energy: -38.443
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: 6, replica: 2
=====================================
Write number: 181
Temperature: 1.150000
Total energy: -375.885831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.885831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.008346 (E_RNA)
where:
Base-Base interactions energy: -253.955
where: short stacking energy: -106.739
Base-Backbone interact. energy: -0.721
local terms energy: -142.480188
where:
bonds (distance) C4'-P energy: -30.634
bonds (distance) P-C4' energy: -35.295
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -14.989
tors. eta vs tors. theta energy: -31.951
Dist. restrs. and SS energy: 21.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 181
Temperature: 1.200000
Total energy: -271.735757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.735757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.640391 (E_RNA)
where:
Base-Base interactions energy: -172.259
where: short stacking energy: -76.656
Base-Backbone interact. energy: -0.837
local terms energy: -118.544663
where:
bonds (distance) C4'-P energy: -36.189
bonds (distance) P-C4' energy: -26.383
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -18.528
tors. eta vs tors. theta energy: -10.456
Dist. restrs. and SS energy: 19.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 181
Temperature: 1.250000
Total energy: -177.819487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.819487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.653624 (E_RNA)
where:
Base-Base interactions energy: -83.061
where: short stacking energy: -52.237
Base-Backbone interact. energy: -0.062
local terms energy: -106.027781
where:
bonds (distance) C4'-P energy: -31.727
bonds (distance) P-C4' energy: -29.366
flat angles C4'-P-C4' energy: -32.127
flat angles P-C4'-P energy: -8.401
tors. eta vs tors. theta energy: -4.405
Dist. restrs. and SS energy: 9.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 181
Temperature: 1.300000
Total energy: -156.380019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.380019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.540196 (E_RNA)
where:
Base-Base interactions energy: -73.776
where: short stacking energy: -56.319
Base-Backbone interact. energy: -1.699
local terms energy: -98.065624
where:
bonds (distance) C4'-P energy: -21.740
bonds (distance) P-C4' energy: -23.323
flat angles C4'-P-C4' energy: -26.142
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -11.594
Dist. restrs. and SS energy: 17.160 (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: 7
=====================================
Write number: 181
Temperature: 1.350000
Total energy: -125.927314 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.927314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.385263 (E_RNA)
where:
Base-Base interactions energy: -58.939
where: short stacking energy: -27.171
Base-Backbone interact. energy: 1.393
local terms energy: -94.838543
where:
bonds (distance) C4'-P energy: -24.827
bonds (distance) P-C4' energy: -34.888
flat angles C4'-P-C4' energy: -23.071
flat angles P-C4'-P energy: -14.592
tors. eta vs tors. theta energy: 2.539
Dist. restrs. and SS energy: 26.458 (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: 1
=====================================
Write number: 182
Temperature: 0.900000
Total energy: -532.228042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.228042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.399339 (E_RNA)
where:
Base-Base interactions energy: -365.901
where: short stacking energy: -140.510
Base-Backbone interact. energy: -1.742
local terms energy: -173.755398
where:
bonds (distance) C4'-P energy: -37.429
bonds (distance) P-C4' energy: -31.441
flat angles C4'-P-C4' energy: -36.326
flat angles P-C4'-P energy: -25.639
tors. eta vs tors. theta energy: -42.920
Dist. restrs. and SS energy: 9.171 (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: 182
Temperature: 0.950000
Total energy: -482.490903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.490903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.288965 (E_RNA)
where:
Base-Base interactions energy: -336.882
where: short stacking energy: -150.890
Base-Backbone interact. energy: -0.387
local terms energy: -165.019978
where:
bonds (distance) C4'-P energy: -32.092
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -21.246
tors. eta vs tors. theta energy: -41.427
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: 3, replica: 4
=====================================
Write number: 182
Temperature: 1.000000
Total energy: -495.129501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.129501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.386650 (E_RNA)
where:
Base-Base interactions energy: -342.415
where: short stacking energy: -135.476
Base-Backbone interact. energy: -1.562
local terms energy: -165.689390
where:
bonds (distance) C4'-P energy: -30.380
bonds (distance) P-C4' energy: -37.898
flat angles C4'-P-C4' energy: -36.091
flat angles P-C4'-P energy: -21.900
tors. eta vs tors. theta energy: -39.420
Dist. restrs. and SS energy: 14.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 182
Temperature: 1.050000
Total energy: -432.968210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.968210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.639444 (E_RNA)
where:
Base-Base interactions energy: -297.450
where: short stacking energy: -114.683
Base-Backbone interact. energy: -0.359
local terms energy: -151.830123
where:
bonds (distance) C4'-P energy: -30.964
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -36.553
flat angles P-C4'-P energy: -18.786
tors. eta vs tors. theta energy: -37.302
Dist. restrs. and SS energy: 16.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 182
Temperature: 1.100000
Total energy: -434.959463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.959463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.999651 (E_RNA)
where:
Base-Base interactions energy: -295.215
where: short stacking energy: -110.190
Base-Backbone interact. energy: -0.230
local terms energy: -154.553882
where:
bonds (distance) C4'-P energy: -30.961
bonds (distance) P-C4' energy: -31.470
flat angles C4'-P-C4' energy: -33.823
flat angles P-C4'-P energy: -23.648
tors. eta vs tors. theta energy: -34.653
Dist. restrs. and SS energy: 15.040 (S_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: 182
Temperature: 1.150000
Total energy: -363.411404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.411404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.876315 (E_RNA)
where:
Base-Base interactions energy: -235.479
where: short stacking energy: -103.874
Base-Backbone interact. energy: -0.515
local terms energy: -144.882151
where:
bonds (distance) C4'-P energy: -33.265
bonds (distance) P-C4' energy: -34.387
flat angles C4'-P-C4' energy: -30.368
flat angles P-C4'-P energy: -19.781
tors. eta vs tors. theta energy: -27.082
Dist. restrs. and SS energy: 17.465 (S_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: 182
Temperature: 1.200000
Total energy: -274.008064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.008064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.815792 (E_RNA)
where:
Base-Base interactions energy: -165.758
where: short stacking energy: -81.301
Base-Backbone interact. energy: 1.419
local terms energy: -127.477056
where:
bonds (distance) C4'-P energy: -32.368
bonds (distance) P-C4' energy: -35.028
flat angles C4'-P-C4' energy: -27.282
flat angles P-C4'-P energy: -20.704
tors. eta vs tors. theta energy: -12.094
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: 8, replica: 5
=====================================
Write number: 182
Temperature: 1.250000
Total energy: -182.816813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.816813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.398797 (E_RNA)
where:
Base-Base interactions energy: -89.527
where: short stacking energy: -55.045
Base-Backbone interact. energy: -0.281
local terms energy: -110.590543
where:
bonds (distance) C4'-P energy: -23.204
bonds (distance) P-C4' energy: -31.540
flat angles C4'-P-C4' energy: -32.607
flat angles P-C4'-P energy: -19.079
tors. eta vs tors. theta energy: -4.161
Dist. restrs. and SS energy: 17.582 (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: 182
Temperature: 1.300000
Total energy: -147.997359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.997359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.808247 (E_RNA)
where:
Base-Base interactions energy: -65.559
where: short stacking energy: -36.241
Base-Backbone interact. energy: -1.673
local terms energy: -102.576970
where:
bonds (distance) C4'-P energy: -29.896
bonds (distance) P-C4' energy: -33.316
flat angles C4'-P-C4' energy: -22.198
flat angles P-C4'-P energy: -17.222
tors. eta vs tors. theta energy: 0.055
Dist. restrs. and SS energy: 21.811 (S_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: -150.603762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.603762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.646928 (E_RNA)
where:
Base-Base interactions energy: -66.863
where: short stacking energy: -39.391
Base-Backbone interact. energy: -0.516
local terms energy: -97.268410
where:
bonds (distance) C4'-P energy: -21.768
bonds (distance) P-C4' energy: -32.104
flat angles C4'-P-C4' energy: -19.314
flat angles P-C4'-P energy: -20.095
tors. eta vs tors. theta energy: -3.987
Dist. restrs. and SS energy: 14.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 183
Temperature: 0.900000
Total energy: -548.600633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.600633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.482374 (E_RNA)
where:
Base-Base interactions energy: -378.335
where: short stacking energy: -143.160
Base-Backbone interact. energy: -2.777
local terms energy: -179.370105
where:
bonds (distance) C4'-P energy: -35.224
bonds (distance) P-C4' energy: -37.175
flat angles C4'-P-C4' energy: -35.636
flat angles P-C4'-P energy: -25.272
tors. eta vs tors. theta energy: -46.062
Dist. restrs. and SS energy: 11.882 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 183
Temperature: 0.950000
Total energy: -504.270103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.270103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.309376 (E_RNA)
where:
Base-Base interactions energy: -354.039
where: short stacking energy: -145.426
Base-Backbone interact. energy: 0.913
local terms energy: -164.620553
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -36.528
flat angles C4'-P-C4' energy: -40.525
flat angles P-C4'-P energy: -20.112
tors. eta vs tors. theta energy: -42.290
Dist. restrs. and SS energy: 13.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.437 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 183
Temperature: 1.000000
Total energy: -474.962083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.962083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.332228 (E_RNA)
where:
Base-Base interactions energy: -337.797
where: short stacking energy: -144.252
Base-Backbone interact. energy: 1.939
local terms energy: -155.474194
where:
bonds (distance) C4'-P energy: -33.168
bonds (distance) P-C4' energy: -26.066
flat angles C4'-P-C4' energy: -35.885
flat angles P-C4'-P energy: -19.360
tors. eta vs tors. theta energy: -40.995
Dist. restrs. and SS energy: 16.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 183
Temperature: 1.050000
Total energy: -461.382219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.382219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.698282 (E_RNA)
where:
Base-Base interactions energy: -308.963
where: short stacking energy: -133.330
Base-Backbone interact. energy: -0.415
local terms energy: -170.320198
where:
bonds (distance) C4'-P energy: -31.636
bonds (distance) P-C4' energy: -38.009
flat angles C4'-P-C4' energy: -38.596
flat angles P-C4'-P energy: -27.462
tors. eta vs tors. theta energy: -34.617
Dist. restrs. and SS energy: 18.316 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 183
Temperature: 1.100000
Total energy: -435.572384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.572384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.326738 (E_RNA)
where:
Base-Base interactions energy: -312.014
where: short stacking energy: -119.665
Base-Backbone interact. energy: -0.953
local terms energy: -130.360407
where:
bonds (distance) C4'-P energy: -22.581
bonds (distance) P-C4' energy: -32.286
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -13.493
tors. eta vs tors. theta energy: -30.566
Dist. restrs. and SS energy: 7.754 (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: 2
=====================================
Write number: 183
Temperature: 1.150000
Total energy: -402.013155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.013155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.406724 (E_RNA)
where:
Base-Base interactions energy: -282.159
where: short stacking energy: -106.577
Base-Backbone interact. energy: 0.762
local terms energy: -138.009922
where:
bonds (distance) C4'-P energy: -28.411
bonds (distance) P-C4' energy: -26.695
flat angles C4'-P-C4' energy: -33.422
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -30.232
Dist. restrs. and SS energy: 17.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 183
Temperature: 1.200000
Total energy: -262.509625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.509625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.193053 (E_RNA)
where:
Base-Base interactions energy: -186.901
where: short stacking energy: -88.371
Base-Backbone interact. energy: -1.541
local terms energy: -97.751121
where:
bonds (distance) C4'-P energy: -18.797
bonds (distance) P-C4' energy: -19.639
flat angles C4'-P-C4' energy: -21.420
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -19.874
Dist. restrs. and SS energy: 23.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 183
Temperature: 1.250000
Total energy: -238.319017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.319017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.011494 (E_RNA)
where:
Base-Base interactions energy: -158.846
where: short stacking energy: -59.533
Base-Backbone interact. energy: -0.606
local terms energy: -91.559371
where:
bonds (distance) C4'-P energy: -16.026
bonds (distance) P-C4' energy: -24.799
flat angles C4'-P-C4' energy: -29.265
flat angles P-C4'-P energy: -16.289
tors. eta vs tors. theta energy: -5.180
Dist. restrs. and SS energy: 12.692 (S_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: 183
Temperature: 1.300000
Total energy: -147.002180 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.002180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.322666 (E_RNA)
where:
Base-Base interactions energy: -67.230
where: short stacking energy: -34.926
Base-Backbone interact. energy: 0.716
local terms energy: -88.808601
where:
bonds (distance) C4'-P energy: -27.907
bonds (distance) P-C4' energy: -29.350
flat angles C4'-P-C4' energy: -23.869
flat angles P-C4'-P energy: -12.498
tors. eta vs tors. theta energy: 4.817
Dist. restrs. and SS energy: 8.320 (S_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: 183
Temperature: 1.350000
Total energy: -143.866490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.866490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.524346 (E_RNA)
where:
Base-Base interactions energy: -64.342
where: short stacking energy: -36.998
Base-Backbone interact. energy: 1.033
local terms energy: -93.215633
where:
bonds (distance) C4'-P energy: -24.102
bonds (distance) P-C4' energy: -34.524
flat angles C4'-P-C4' energy: -19.462
flat angles P-C4'-P energy: -12.517
tors. eta vs tors. theta energy: -2.611
Dist. restrs. and SS energy: 12.658 (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: 1
=====================================
Write number: 184
Temperature: 0.900000
Total energy: -530.678032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.678032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.258607 (E_RNA)
where:
Base-Base interactions energy: -373.299
where: short stacking energy: -139.630
Base-Backbone interact. energy: -2.303
local terms energy: -167.657360
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -37.905
flat angles C4'-P-C4' energy: -34.067
flat angles P-C4'-P energy: -21.797
tors. eta vs tors. theta energy: -42.782
Dist. restrs. and SS energy: 12.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 184
Temperature: 0.950000
Total energy: -508.608959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.608959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.170423 (E_RNA)
where:
Base-Base interactions energy: -365.386
where: short stacking energy: -153.297
Base-Backbone interact. energy: -1.470
local terms energy: -160.152029
where:
bonds (distance) C4'-P energy: -36.797
bonds (distance) P-C4' energy: -31.645
flat angles C4'-P-C4' energy: -29.877
flat angles P-C4'-P energy: -17.284
tors. eta vs tors. theta energy: -44.549
Dist. restrs. and SS energy: 15.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.837 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 184
Temperature: 1.000000
Total energy: -448.512972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.512972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.895879 (E_RNA)
where:
Base-Base interactions energy: -319.422
where: short stacking energy: -117.244
Base-Backbone interact. energy: 0.992
local terms energy: -149.465455
where:
bonds (distance) C4'-P energy: -30.568
bonds (distance) P-C4' energy: -32.568
flat angles C4'-P-C4' energy: -33.995
flat angles P-C4'-P energy: -21.018
tors. eta vs tors. theta energy: -31.316
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: 4, replica: 3
=====================================
Write number: 184
Temperature: 1.050000
Total energy: -447.718337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.718337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.143935 (E_RNA)
where:
Base-Base interactions energy: -307.043
where: short stacking energy: -120.310
Base-Backbone interact. energy: -2.073
local terms energy: -158.027993
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -31.548
flat angles C4'-P-C4' energy: -36.432
flat angles P-C4'-P energy: -20.838
tors. eta vs tors. theta energy: -38.875
Dist. restrs. and SS energy: 19.426 (S_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: 184
Temperature: 1.100000
Total energy: -424.239215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.239215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.047429 (E_RNA)
where:
Base-Base interactions energy: -282.112
where: short stacking energy: -116.579
Base-Backbone interact. energy: -0.369
local terms energy: -157.566708
where:
bonds (distance) C4'-P energy: -31.543
bonds (distance) P-C4' energy: -31.266
flat angles C4'-P-C4' energy: -30.767
flat angles P-C4'-P energy: -28.641
tors. eta vs tors. theta energy: -35.349
Dist. restrs. and SS energy: 15.808 (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: 9
=====================================
Write number: 184
Temperature: 1.150000
Total energy: -410.045720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.045720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.280817 (E_RNA)
where:
Base-Base interactions energy: -289.560
where: short stacking energy: -115.955
Base-Backbone interact. energy: 0.428
local terms energy: -136.149298
where:
bonds (distance) C4'-P energy: -24.922
bonds (distance) P-C4' energy: -32.567
flat angles C4'-P-C4' energy: -31.227
flat angles P-C4'-P energy: -14.903
tors. eta vs tors. theta energy: -32.531
Dist. restrs. and SS energy: 15.235 (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: 7
=====================================
Write number: 184
Temperature: 1.200000
Total energy: -275.823663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.823663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.798666 (E_RNA)
where:
Base-Base interactions energy: -167.388
where: short stacking energy: -85.875
Base-Backbone interact. energy: -0.709
local terms energy: -117.701282
where:
bonds (distance) C4'-P energy: -33.096
bonds (distance) P-C4' energy: -28.615
flat angles C4'-P-C4' energy: -21.739
flat angles P-C4'-P energy: -23.172
tors. eta vs tors. theta energy: -11.080
Dist. restrs. and SS energy: 9.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 184
Temperature: 1.250000
Total energy: -287.530877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.530877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.591477 (E_RNA)
where:
Base-Base interactions energy: -188.027
where: short stacking energy: -69.714
Base-Backbone interact. energy: -0.976
local terms energy: -113.589092
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -27.628
flat angles C4'-P-C4' energy: -29.580
flat angles P-C4'-P energy: -16.693
tors. eta vs tors. theta energy: -9.585
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: 9, replica: 5
=====================================
Write number: 184
Temperature: 1.300000
Total energy: -151.636955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.636955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.341996 (E_RNA)
where:
Base-Base interactions energy: -80.777
where: short stacking energy: -49.093
Base-Backbone interact. energy: -1.498
local terms energy: -83.066939
where:
bonds (distance) C4'-P energy: -28.225
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -21.401
flat angles P-C4'-P energy: -9.959
tors. eta vs tors. theta energy: 6.798
Dist. restrs. and SS energy: 13.705 (S_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: 184
Temperature: 1.350000
Total energy: -130.298708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.298708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.388816 (E_RNA)
where:
Base-Base interactions energy: -47.020
where: short stacking energy: -29.064
Base-Backbone interact. energy: -2.642
local terms energy: -96.726917
where:
bonds (distance) C4'-P energy: -23.365
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -34.185
flat angles P-C4'-P energy: -15.702
tors. eta vs tors. theta energy: 3.412
Dist. restrs. and SS energy: 16.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 185
Temperature: 0.900000
Total energy: -541.506212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.506212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.830904 (E_RNA)
where:
Base-Base interactions energy: -378.223
where: short stacking energy: -150.344
Base-Backbone interact. energy: -1.219
local terms energy: -175.388741
where:
bonds (distance) C4'-P energy: -37.890
bonds (distance) P-C4' energy: -38.722
flat angles C4'-P-C4' energy: -37.755
flat angles P-C4'-P energy: -23.438
tors. eta vs tors. theta energy: -37.583
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: 2, replica: 4
=====================================
Write number: 185
Temperature: 0.950000
Total energy: -500.444920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.444920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.527308 (E_RNA)
where:
Base-Base interactions energy: -343.457
where: short stacking energy: -135.326
Base-Backbone interact. energy: -0.947
local terms energy: -170.786716
where:
bonds (distance) C4'-P energy: -35.085
bonds (distance) P-C4' energy: -37.832
flat angles C4'-P-C4' energy: -34.392
flat angles P-C4'-P energy: -24.395
tors. eta vs tors. theta energy: -39.084
Dist. restrs. and SS energy: 14.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.663 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 185
Temperature: 1.000000
Total energy: -450.417633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.417633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.813306 (E_RNA)
where:
Base-Base interactions energy: -324.405
where: short stacking energy: -112.115
Base-Backbone interact. energy: -0.262
local terms energy: -144.509107
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -33.590
flat angles C4'-P-C4' energy: -34.473
flat angles P-C4'-P energy: -16.727
tors. eta vs tors. theta energy: -29.467
Dist. restrs. and SS energy: 18.396 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 185
Temperature: 1.050000
Total energy: -427.774718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.774718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.497867 (E_RNA)
where:
Base-Base interactions energy: -301.726
where: short stacking energy: -126.111
Base-Backbone interact. energy: 2.351
local terms energy: -149.122740
where:
bonds (distance) C4'-P energy: -30.043
bonds (distance) P-C4' energy: -37.034
flat angles C4'-P-C4' energy: -20.907
flat angles P-C4'-P energy: -26.813
tors. eta vs tors. theta energy: -34.325
Dist. restrs. and SS energy: 20.723 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 185
Temperature: 1.100000
Total energy: -388.037899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.037899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.138525 (E_RNA)
where:
Base-Base interactions energy: -275.244
where: short stacking energy: -113.846
Base-Backbone interact. energy: -1.031
local terms energy: -135.633998
where:
bonds (distance) C4'-P energy: -24.449
bonds (distance) P-C4' energy: -30.481
flat angles C4'-P-C4' energy: -33.960
flat angles P-C4'-P energy: -20.165
tors. eta vs tors. theta energy: -26.579
Dist. restrs. and SS energy: 23.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 9
=====================================
Write number: 185
Temperature: 1.150000
Total energy: -424.617996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.617996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.194581 (E_RNA)
where:
Base-Base interactions energy: -287.004
where: short stacking energy: -116.368
Base-Backbone interact. energy: 0.588
local terms energy: -155.779048
where:
bonds (distance) C4'-P energy: -28.667
bonds (distance) P-C4' energy: -35.155
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -37.591
Dist. restrs. and SS energy: 17.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 185
Temperature: 1.200000
Total energy: -258.067611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.067611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.972749 (E_RNA)
where:
Base-Base interactions energy: -160.795
where: short stacking energy: -86.208
Base-Backbone interact. energy: -0.690
local terms energy: -109.488294
where:
bonds (distance) C4'-P energy: -26.543
bonds (distance) P-C4' energy: -29.335
flat angles C4'-P-C4' energy: -29.988
flat angles P-C4'-P energy: -13.422
tors. eta vs tors. theta energy: -10.200
Dist. restrs. and SS energy: 12.905 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 185
Temperature: 1.250000
Total energy: -268.092547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.092547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.408557 (E_RNA)
where:
Base-Base interactions energy: -179.467
where: short stacking energy: -70.748
Base-Backbone interact. energy: -0.832
local terms energy: -109.109515
where:
bonds (distance) C4'-P energy: -32.030
bonds (distance) P-C4' energy: -21.905
flat angles C4'-P-C4' energy: -27.646
flat angles P-C4'-P energy: -14.943
tors. eta vs tors. theta energy: -12.586
Dist. restrs. and SS energy: 21.316 (S_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: 185
Temperature: 1.300000
Total energy: -159.421909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.421909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.260905 (E_RNA)
where:
Base-Base interactions energy: -81.568
where: short stacking energy: -44.532
Base-Backbone interact. energy: -0.596
local terms energy: -84.096859
where:
bonds (distance) C4'-P energy: -23.923
bonds (distance) P-C4' energy: -28.683
flat angles C4'-P-C4' energy: -16.263
flat angles P-C4'-P energy: -20.959
tors. eta vs tors. theta energy: 5.731
Dist. restrs. and SS energy: 6.839 (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: 8
=====================================
Write number: 185
Temperature: 1.350000
Total energy: -150.825234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.825234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.455422 (E_RNA)
where:
Base-Base interactions energy: -77.834
where: short stacking energy: -37.153
Base-Backbone interact. energy: -1.133
local terms energy: -93.488265
where:
bonds (distance) C4'-P energy: -17.134
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -28.949
flat angles P-C4'-P energy: -17.556
tors. eta vs tors. theta energy: -3.545
Dist. restrs. and SS energy: 21.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 186
Temperature: 0.900000
Total energy: -529.022184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.022184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.395615 (E_RNA)
where:
Base-Base interactions energy: -380.718
where: short stacking energy: -138.533
Base-Backbone interact. energy: -1.306
local terms energy: -161.371611
where:
bonds (distance) C4'-P energy: -30.529
bonds (distance) P-C4' energy: -29.745
flat angles C4'-P-C4' energy: -37.473
flat angles P-C4'-P energy: -24.744
tors. eta vs tors. theta energy: -38.881
Dist. restrs. and SS energy: 14.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 186
Temperature: 0.950000
Total energy: -507.738308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.738308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.720902 (E_RNA)
where:
Base-Base interactions energy: -356.691
where: short stacking energy: -149.988
Base-Backbone interact. energy: -1.468
local terms energy: -166.562337
where:
bonds (distance) C4'-P energy: -31.736
bonds (distance) P-C4' energy: -27.459
flat angles C4'-P-C4' energy: -36.683
flat angles P-C4'-P energy: -22.652
tors. eta vs tors. theta energy: -48.033
Dist. restrs. and SS energy: 16.983 (S_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: 186
Temperature: 1.000000
Total energy: -463.653741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.653741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.363373 (E_RNA)
where:
Base-Base interactions energy: -311.724
where: short stacking energy: -138.894
Base-Backbone interact. energy: -1.412
local terms energy: -168.227270
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -39.661
flat angles C4'-P-C4' energy: -34.600
flat angles P-C4'-P energy: -26.645
tors. eta vs tors. theta energy: -40.139
Dist. restrs. and SS energy: 17.710 (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: 186
Temperature: 1.050000
Total energy: -447.600151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.600151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.062842 (E_RNA)
where:
Base-Base interactions energy: -322.974
where: short stacking energy: -116.226
Base-Backbone interact. energy: -0.895
local terms energy: -139.194266
where:
bonds (distance) C4'-P energy: -20.732
bonds (distance) P-C4' energy: -29.304
flat angles C4'-P-C4' energy: -35.569
flat angles P-C4'-P energy: -18.564
tors. eta vs tors. theta energy: -35.026
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: 5, replica: 9
=====================================
Write number: 186
Temperature: 1.100000
Total energy: -425.352223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.352223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.685694 (E_RNA)
where:
Base-Base interactions energy: -289.951
where: short stacking energy: -117.519
Base-Backbone interact. energy: -0.635
local terms energy: -152.100312
where:
bonds (distance) C4'-P energy: -26.035
bonds (distance) P-C4' energy: -38.223
flat angles C4'-P-C4' energy: -36.401
flat angles P-C4'-P energy: -16.012
tors. eta vs tors. theta energy: -35.429
Dist. restrs. and SS energy: 17.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 186
Temperature: 1.150000
Total energy: -371.318253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.318253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.339974 (E_RNA)
where:
Base-Base interactions energy: -252.867
where: short stacking energy: -100.467
Base-Backbone interact. energy: -1.142
local terms energy: -140.330950
where:
bonds (distance) C4'-P energy: -30.849
bonds (distance) P-C4' energy: -35.733
flat angles C4'-P-C4' energy: -33.682
flat angles P-C4'-P energy: -14.517
tors. eta vs tors. theta energy: -25.551
Dist. restrs. and SS energy: 23.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 186
Temperature: 1.200000
Total energy: -300.716589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.716589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.033497 (E_RNA)
where:
Base-Base interactions energy: -204.442
where: short stacking energy: -79.843
Base-Backbone interact. energy: -1.460
local terms energy: -111.132469
where:
bonds (distance) C4'-P energy: -26.142
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -25.855
flat angles P-C4'-P energy: -16.713
tors. eta vs tors. theta energy: -9.711
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: 8, replica: 7
=====================================
Write number: 186
Temperature: 1.250000
Total energy: -249.820148 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.820148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.984422 (E_RNA)
where:
Base-Base interactions energy: -164.045
where: short stacking energy: -79.629
Base-Backbone interact. energy: -0.602
local terms energy: -107.337551
where:
bonds (distance) C4'-P energy: -23.260
bonds (distance) P-C4' energy: -20.499
flat angles C4'-P-C4' energy: -28.914
flat angles P-C4'-P energy: -11.876
tors. eta vs tors. theta energy: -22.789
Dist. restrs. and SS energy: 22.164 (S_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: 186
Temperature: 1.300000
Total energy: -154.287147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.287147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.882747 (E_RNA)
where:
Base-Base interactions energy: -71.049
where: short stacking energy: -44.144
Base-Backbone interact. energy: 2.395
local terms energy: -92.353791
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -23.907
flat angles P-C4'-P energy: -13.911
tors. eta vs tors. theta energy: 0.131
Dist. restrs. and SS energy: 6.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 186
Temperature: 1.350000
Total energy: -133.045385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.045385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.128192 (E_RNA)
where:
Base-Base interactions energy: -57.598
where: short stacking energy: -32.157
Base-Backbone interact. energy: -0.186
local terms energy: -90.343688
where:
bonds (distance) C4'-P energy: -32.253
bonds (distance) P-C4' energy: -33.205
flat angles C4'-P-C4' energy: -25.047
flat angles P-C4'-P energy: -9.054
tors. eta vs tors. theta energy: 9.215
Dist. restrs. and SS energy: 15.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 187
Temperature: 0.900000
Total energy: -532.290460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.290460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.239273 (E_RNA)
where:
Base-Base interactions energy: -374.395
where: short stacking energy: -147.381
Base-Backbone interact. energy: -2.783
local terms energy: -170.061495
where:
bonds (distance) C4'-P energy: -27.603
bonds (distance) P-C4' energy: -37.259
flat angles C4'-P-C4' energy: -35.556
flat angles P-C4'-P energy: -22.188
tors. eta vs tors. theta energy: -47.455
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: 2, replica: 4
=====================================
Write number: 187
Temperature: 0.950000
Total energy: -501.897155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.897155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.738571 (E_RNA)
where:
Base-Base interactions energy: -357.386
where: short stacking energy: -158.061
Base-Backbone interact. energy: -0.816
local terms energy: -157.536633
where:
bonds (distance) C4'-P energy: -25.055
bonds (distance) P-C4' energy: -31.025
flat angles C4'-P-C4' energy: -38.217
flat angles P-C4'-P energy: -18.176
tors. eta vs tors. theta energy: -45.064
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: 3, replica: 3
=====================================
Write number: 187
Temperature: 1.000000
Total energy: -442.212678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.212678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.705382 (E_RNA)
where:
Base-Base interactions energy: -302.214
where: short stacking energy: -126.601
Base-Backbone interact. energy: 0.137
local terms energy: -152.628875
where:
bonds (distance) C4'-P energy: -28.763
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -36.275
flat angles P-C4'-P energy: -23.367
tors. eta vs tors. theta energy: -36.716
Dist. restrs. and SS energy: 12.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 187
Temperature: 1.050000
Total energy: -440.330510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.330510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.625656 (E_RNA)
where:
Base-Base interactions energy: -300.641
where: short stacking energy: -115.250
Base-Backbone interact. energy: -0.676
local terms energy: -151.309593
where:
bonds (distance) C4'-P energy: -33.870
bonds (distance) P-C4' energy: -29.202
flat angles C4'-P-C4' energy: -36.341
flat angles P-C4'-P energy: -21.094
tors. eta vs tors. theta energy: -30.803
Dist. restrs. and SS energy: 12.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 187
Temperature: 1.100000
Total energy: -437.042957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.042957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.066018 (E_RNA)
where:
Base-Base interactions energy: -310.557
where: short stacking energy: -116.383
Base-Backbone interact. energy: 0.058
local terms energy: -139.567292
where:
bonds (distance) C4'-P energy: -27.328
bonds (distance) P-C4' energy: -25.770
flat angles C4'-P-C4' energy: -26.838
flat angles P-C4'-P energy: -26.959
tors. eta vs tors. theta energy: -32.672
Dist. restrs. and SS energy: 13.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 187
Temperature: 1.150000
Total energy: -352.652603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.652603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.957658 (E_RNA)
where:
Base-Base interactions energy: -235.233
where: short stacking energy: -103.531
Base-Backbone interact. energy: -0.781
local terms energy: -136.943948
where:
bonds (distance) C4'-P energy: -30.913
bonds (distance) P-C4' energy: -30.258
flat angles C4'-P-C4' energy: -26.053
flat angles P-C4'-P energy: -18.403
tors. eta vs tors. theta energy: -31.317
Dist. restrs. and SS energy: 20.305 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 187
Temperature: 1.200000
Total energy: -339.039789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.039789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.904772 (E_RNA)
where:
Base-Base interactions energy: -228.528
where: short stacking energy: -98.239
Base-Backbone interact. energy: -0.593
local terms energy: -125.784042
where:
bonds (distance) C4'-P energy: -25.457
bonds (distance) P-C4' energy: -29.752
flat angles C4'-P-C4' energy: -35.890
flat angles P-C4'-P energy: -15.307
tors. eta vs tors. theta energy: -19.378
Dist. restrs. and SS energy: 15.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 187
Temperature: 1.250000
Total energy: -221.466275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.466275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.982893 (E_RNA)
where:
Base-Base interactions energy: -118.531
where: short stacking energy: -49.212
Base-Backbone interact. energy: -0.585
local terms energy: -119.866115
where:
bonds (distance) C4'-P energy: -32.496
bonds (distance) P-C4' energy: -33.184
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -17.422
tors. eta vs tors. theta energy: -7.921
Dist. restrs. and SS energy: 17.517 (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: 5
=====================================
Write number: 187
Temperature: 1.300000
Total energy: -149.510918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.510918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.166110 (E_RNA)
where:
Base-Base interactions energy: -67.433
where: short stacking energy: -34.953
Base-Backbone interact. energy: -1.605
local terms energy: -93.128096
where:
bonds (distance) C4'-P energy: -27.228
bonds (distance) P-C4' energy: -32.170
flat angles C4'-P-C4' energy: -20.917
flat angles P-C4'-P energy: -14.822
tors. eta vs tors. theta energy: 2.008
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: 10, replica: 8
=====================================
Write number: 187
Temperature: 1.350000
Total energy: -129.299139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.299139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.519211 (E_RNA)
where:
Base-Base interactions energy: -57.574
where: short stacking energy: -41.636
Base-Backbone interact. energy: -0.735
local terms energy: -89.210208
where:
bonds (distance) C4'-P energy: -15.761
bonds (distance) P-C4' energy: -26.501
flat angles C4'-P-C4' energy: -31.132
flat angles P-C4'-P energy: -15.404
tors. eta vs tors. theta energy: -0.411
Dist. restrs. and SS energy: 18.220 (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: 4
=====================================
Write number: 188
Temperature: 0.900000
Total energy: -514.569905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.569905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.402640 (E_RNA)
where:
Base-Base interactions energy: -355.315
where: short stacking energy: -147.567
Base-Backbone interact. energy: 1.386
local terms energy: -174.493479
where:
bonds (distance) C4'-P energy: -32.988
bonds (distance) P-C4' energy: -38.801
flat angles C4'-P-C4' energy: -34.268
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -48.142
Dist. restrs. and SS energy: 13.833 (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: 1
=====================================
Write number: 188
Temperature: 0.950000
Total energy: -522.185128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.185128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.272781 (E_RNA)
where:
Base-Base interactions energy: -378.195
where: short stacking energy: -146.596
Base-Backbone interact. energy: -1.520
local terms energy: -156.558375
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -31.413
flat angles C4'-P-C4' energy: -31.799
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -43.624
Dist. restrs. and SS energy: 14.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 188
Temperature: 1.000000
Total energy: -471.766552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.766552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.146716 (E_RNA)
where:
Base-Base interactions energy: -328.568
where: short stacking energy: -136.563
Base-Backbone interact. energy: -0.484
local terms energy: -156.094894
where:
bonds (distance) C4'-P energy: -31.441
bonds (distance) P-C4' energy: -35.681
flat angles C4'-P-C4' energy: -29.723
flat angles P-C4'-P energy: -23.705
tors. eta vs tors. theta energy: -35.546
Dist. restrs. and SS energy: 13.380 (S_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: 188
Temperature: 1.050000
Total energy: -430.814898 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.814898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.338356 (E_RNA)
where:
Base-Base interactions energy: -296.411
where: short stacking energy: -129.668
Base-Backbone interact. energy: -2.502
local terms energy: -150.424521
where:
bonds (distance) C4'-P energy: -25.443
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -34.524
flat angles P-C4'-P energy: -25.244
tors. eta vs tors. theta energy: -35.799
Dist. restrs. and SS energy: 18.523 (S_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: 188
Temperature: 1.100000
Total energy: -433.658713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.658713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.987401 (E_RNA)
where:
Base-Base interactions energy: -307.472
where: short stacking energy: -123.896
Base-Backbone interact. energy: 1.400
local terms energy: -139.916248
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -32.265
flat angles C4'-P-C4' energy: -31.794
flat angles P-C4'-P energy: -15.011
tors. eta vs tors. theta energy: -31.972
Dist. restrs. and SS energy: 12.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 188
Temperature: 1.150000
Total energy: -335.894626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.894626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.025170 (E_RNA)
where:
Base-Base interactions energy: -223.594
where: short stacking energy: -94.792
Base-Backbone interact. energy: 1.105
local terms energy: -131.536147
where:
bonds (distance) C4'-P energy: -24.200
bonds (distance) P-C4' energy: -33.649
flat angles C4'-P-C4' energy: -30.666
flat angles P-C4'-P energy: -11.328
tors. eta vs tors. theta energy: -31.694
Dist. restrs. and SS energy: 18.131 (S_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: 188
Temperature: 1.200000
Total energy: -333.713738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.713738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.529870 (E_RNA)
where:
Base-Base interactions energy: -222.709
where: short stacking energy: -102.466
Base-Backbone interact. energy: 1.504
local terms energy: -128.325532
where:
bonds (distance) C4'-P energy: -25.525
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -30.430
flat angles P-C4'-P energy: -20.310
tors. eta vs tors. theta energy: -19.036
Dist. restrs. and SS energy: 15.816 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 188
Temperature: 1.250000
Total energy: -273.898698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.898698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.466963 (E_RNA)
where:
Base-Base interactions energy: -171.069
where: short stacking energy: -65.027
Base-Backbone interact. energy: -1.237
local terms energy: -114.160820
where:
bonds (distance) C4'-P energy: -22.949
bonds (distance) P-C4' energy: -36.179
flat angles C4'-P-C4' energy: -27.985
flat angles P-C4'-P energy: -8.423
tors. eta vs tors. theta energy: -18.625
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: 9, replica: 5
=====================================
Write number: 188
Temperature: 1.300000
Total energy: -148.255705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.255705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.576545 (E_RNA)
where:
Base-Base interactions energy: -79.490
where: short stacking energy: -44.420
Base-Backbone interact. energy: -0.446
local terms energy: -93.640894
where:
bonds (distance) C4'-P energy: -31.115
bonds (distance) P-C4' energy: -30.079
flat angles C4'-P-C4' energy: -22.908
flat angles P-C4'-P energy: -13.765
tors. eta vs tors. theta energy: 4.226
Dist. restrs. and SS energy: 25.321 (S_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: 188
Temperature: 1.350000
Total energy: -146.495751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.495751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.302542 (E_RNA)
where:
Base-Base interactions energy: -55.596
where: short stacking energy: -31.175
Base-Backbone interact. energy: -0.014
local terms energy: -105.693425
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -29.885
flat angles C4'-P-C4' energy: -27.462
flat angles P-C4'-P energy: -24.061
tors. eta vs tors. theta energy: 4.795
Dist. restrs. and SS energy: 14.807 (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: 4
=====================================
Write number: 189
Temperature: 0.900000
Total energy: -515.010157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.010157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.175461 (E_RNA)
where:
Base-Base interactions energy: -361.734
where: short stacking energy: -153.320
Base-Backbone interact. energy: -1.060
local terms energy: -167.181769
where:
bonds (distance) C4'-P energy: -32.178
bonds (distance) P-C4' energy: -33.099
flat angles C4'-P-C4' energy: -32.048
flat angles P-C4'-P energy: -22.893
tors. eta vs tors. theta energy: -46.964
Dist. restrs. and SS energy: 14.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.801 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 189
Temperature: 0.950000
Total energy: -523.739232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.739232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.051436 (E_RNA)
where:
Base-Base interactions energy: -375.517
where: short stacking energy: -144.356
Base-Backbone interact. energy: -0.032
local terms energy: -161.671600
where:
bonds (distance) C4'-P energy: -29.391
bonds (distance) P-C4' energy: -32.296
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -46.364
Dist. restrs. and SS energy: 13.312 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 189
Temperature: 1.000000
Total energy: -468.026608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.026608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.727083 (E_RNA)
where:
Base-Base interactions energy: -326.013
where: short stacking energy: -144.974
Base-Backbone interact. energy: -0.110
local terms energy: -154.604104
where:
bonds (distance) C4'-P energy: -30.176
bonds (distance) P-C4' energy: -29.684
flat angles C4'-P-C4' energy: -33.661
flat angles P-C4'-P energy: -22.741
tors. eta vs tors. theta energy: -38.342
Dist. restrs. and SS energy: 12.700 (S_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: 189
Temperature: 1.050000
Total energy: -429.698572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.698572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.975250 (E_RNA)
where:
Base-Base interactions energy: -298.575
where: short stacking energy: -123.272
Base-Backbone interact. energy: -1.488
local terms energy: -147.911764
where:
bonds (distance) C4'-P energy: -22.122
bonds (distance) P-C4' energy: -34.629
flat angles C4'-P-C4' energy: -36.717
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -31.884
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: 5, replica: 10
=====================================
Write number: 189
Temperature: 1.100000
Total energy: -433.886901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.886901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.155787 (E_RNA)
where:
Base-Base interactions energy: -303.567
where: short stacking energy: -127.183
Base-Backbone interact. energy: -1.800
local terms energy: -142.788961
where:
bonds (distance) C4'-P energy: -24.879
bonds (distance) P-C4' energy: -34.024
flat angles C4'-P-C4' energy: -34.173
flat angles P-C4'-P energy: -12.392
tors. eta vs tors. theta energy: -37.321
Dist. restrs. and SS energy: 14.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 189
Temperature: 1.150000
Total energy: -380.063458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.063458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.612271 (E_RNA)
where:
Base-Base interactions energy: -255.814
where: short stacking energy: -114.408
Base-Backbone interact. energy: -1.573
local terms energy: -139.638718
where:
bonds (distance) C4'-P energy: -31.235
bonds (distance) P-C4' energy: -33.496
flat angles C4'-P-C4' energy: -33.840
flat angles P-C4'-P energy: -16.244
tors. eta vs tors. theta energy: -24.824
Dist. restrs. and SS energy: 16.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 189
Temperature: 1.200000
Total energy: -333.009221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.009221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.905830 (E_RNA)
where:
Base-Base interactions energy: -223.159
where: short stacking energy: -106.612
Base-Backbone interact. energy: -1.109
local terms energy: -120.637896
where:
bonds (distance) C4'-P energy: -20.846
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -27.924
flat angles P-C4'-P energy: -18.100
tors. eta vs tors. theta energy: -25.946
Dist. restrs. and SS energy: 11.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 189
Temperature: 1.250000
Total energy: -284.456346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.456346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.679880 (E_RNA)
where:
Base-Base interactions energy: -192.265
where: short stacking energy: -80.946
Base-Backbone interact. energy: 1.508
local terms energy: -107.922814
where:
bonds (distance) C4'-P energy: -21.518
bonds (distance) P-C4' energy: -34.012
flat angles C4'-P-C4' energy: -22.526
flat angles P-C4'-P energy: -13.724
tors. eta vs tors. theta energy: -16.143
Dist. restrs. and SS energy: 14.224 (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: 5
=====================================
Write number: 189
Temperature: 1.300000
Total energy: -184.059011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.059011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.043471 (E_RNA)
where:
Base-Base interactions energy: -107.577
where: short stacking energy: -48.987
Base-Backbone interact. energy: -0.812
local terms energy: -93.654474
where:
bonds (distance) C4'-P energy: -23.440
bonds (distance) P-C4' energy: -32.714
flat angles C4'-P-C4' energy: -24.148
flat angles P-C4'-P energy: -13.803
tors. eta vs tors. theta energy: 0.451
Dist. restrs. and SS energy: 17.984 (S_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: 189
Temperature: 1.350000
Total energy: -137.766729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.766729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.808508 (E_RNA)
where:
Base-Base interactions energy: -74.329
where: short stacking energy: -44.629
Base-Backbone interact. energy: -1.100
local terms energy: -76.379234
where:
bonds (distance) C4'-P energy: -27.647
bonds (distance) P-C4' energy: -28.194
flat angles C4'-P-C4' energy: -13.863
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: 6.790
Dist. restrs. and SS energy: 14.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 190
Temperature: 0.900000
Total energy: -526.768024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.768024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.791475 (E_RNA)
where:
Base-Base interactions energy: -369.549
where: short stacking energy: -147.998
Base-Backbone interact. energy: -2.062
local terms energy: -168.179755
where:
bonds (distance) C4'-P energy: -31.914
bonds (distance) P-C4' energy: -40.962
flat angles C4'-P-C4' energy: -33.825
flat angles P-C4'-P energy: -20.002
tors. eta vs tors. theta energy: -41.477
Dist. restrs. and SS energy: 13.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 190
Temperature: 0.950000
Total energy: -497.364431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.364431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.063410 (E_RNA)
where:
Base-Base interactions energy: -356.143
where: short stacking energy: -137.251
Base-Backbone interact. energy: -1.863
local terms energy: -156.057651
where:
bonds (distance) C4'-P energy: -32.832
bonds (distance) P-C4' energy: -21.609
flat angles C4'-P-C4' energy: -37.006
flat angles P-C4'-P energy: -22.768
tors. eta vs tors. theta energy: -41.843
Dist. restrs. and SS energy: 16.699 (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: 9
=====================================
Write number: 190
Temperature: 1.000000
Total energy: -485.040522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.040522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.013764 (E_RNA)
where:
Base-Base interactions energy: -333.096
where: short stacking energy: -140.654
Base-Backbone interact. energy: -0.948
local terms energy: -160.969999
where:
bonds (distance) C4'-P energy: -31.659
bonds (distance) P-C4' energy: -34.327
flat angles C4'-P-C4' energy: -32.444
flat angles P-C4'-P energy: -22.152
tors. eta vs tors. theta energy: -40.388
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: 4, replica: 3
=====================================
Write number: 190
Temperature: 1.050000
Total energy: -437.018242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.018242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.709684 (E_RNA)
where:
Base-Base interactions energy: -298.490
where: short stacking energy: -127.019
Base-Backbone interact. energy: -1.091
local terms energy: -157.128147
where:
bonds (distance) C4'-P energy: -31.094
bonds (distance) P-C4' energy: -36.726
flat angles C4'-P-C4' energy: -33.788
flat angles P-C4'-P energy: -22.592
tors. eta vs tors. theta energy: -32.928
Dist. restrs. and SS energy: 19.691 (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: 10
=====================================
Write number: 190
Temperature: 1.100000
Total energy: -448.599952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.599952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.282391 (E_RNA)
where:
Base-Base interactions energy: -312.489
where: short stacking energy: -125.067
Base-Backbone interact. energy: -1.703
local terms energy: -151.090166
where:
bonds (distance) C4'-P energy: -36.797
bonds (distance) P-C4' energy: -29.593
flat angles C4'-P-C4' energy: -32.701
flat angles P-C4'-P energy: -16.545
tors. eta vs tors. theta energy: -35.453
Dist. restrs. and SS energy: 16.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 190
Temperature: 1.150000
Total energy: -359.380120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.380120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.286402 (E_RNA)
where:
Base-Base interactions energy: -242.266
where: short stacking energy: -121.832
Base-Backbone interact. energy: -0.939
local terms energy: -136.399572
where:
bonds (distance) C4'-P energy: -29.235
bonds (distance) P-C4' energy: -34.777
flat angles C4'-P-C4' energy: -30.272
flat angles P-C4'-P energy: -19.273
tors. eta vs tors. theta energy: -22.843
Dist. restrs. and SS energy: 18.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.317 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 190
Temperature: 1.200000
Total energy: -307.535058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.535058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.893628 (E_RNA)
where:
Base-Base interactions energy: -186.098
where: short stacking energy: -80.025
Base-Backbone interact. energy: -0.521
local terms energy: -137.275373
where:
bonds (distance) C4'-P energy: -29.126
bonds (distance) P-C4' energy: -34.111
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -10.314
tors. eta vs tors. theta energy: -30.478
Dist. restrs. and SS energy: 16.359 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 190
Temperature: 1.250000
Total energy: -272.737517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.737517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.593231 (E_RNA)
where:
Base-Base interactions energy: -180.603
where: short stacking energy: -66.662
Base-Backbone interact. energy: -0.514
local terms energy: -113.475657
where:
bonds (distance) C4'-P energy: -26.714
bonds (distance) P-C4' energy: -35.446
flat angles C4'-P-C4' energy: -19.608
flat angles P-C4'-P energy: -19.242
tors. eta vs tors. theta energy: -12.465
Dist. restrs. and SS energy: 21.856 (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: 5
=====================================
Write number: 190
Temperature: 1.300000
Total energy: -132.194912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.194912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.359065 (E_RNA)
where:
Base-Base interactions energy: -66.517
where: short stacking energy: -37.788
Base-Backbone interact. energy: -0.946
local terms energy: -80.500601
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -31.967
flat angles C4'-P-C4' energy: -19.232
flat angles P-C4'-P energy: -5.968
tors. eta vs tors. theta energy: 9.132
Dist. restrs. and SS energy: 15.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 190
Temperature: 1.350000
Total energy: -154.816735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.816735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.535048 (E_RNA)
where:
Base-Base interactions energy: -73.462
where: short stacking energy: -44.154
Base-Backbone interact. energy: 2.282
local terms energy: -95.354541
where:
bonds (distance) C4'-P energy: -33.432
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -2.993
tors. eta vs tors. theta energy: -4.648
Dist. restrs. and SS energy: 11.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 191
Temperature: 0.900000
Total energy: -516.681502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.681502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.925246 (E_RNA)
where:
Base-Base interactions energy: -365.366
where: short stacking energy: -143.803
Base-Backbone interact. energy: -1.065
local terms energy: -163.494224
where:
bonds (distance) C4'-P energy: -33.011
bonds (distance) P-C4' energy: -27.789
flat angles C4'-P-C4' energy: -32.609
flat angles P-C4'-P energy: -27.974
tors. eta vs tors. theta energy: -42.111
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: 2, replica: 4
=====================================
Write number: 191
Temperature: 0.950000
Total energy: -511.847290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.847290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.487078 (E_RNA)
where:
Base-Base interactions energy: -358.107
where: short stacking energy: -153.790
Base-Backbone interact. energy: 0.873
local terms energy: -168.252899
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -32.481
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -21.852
tors. eta vs tors. theta energy: -51.827
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: 3, replica: 9
=====================================
Write number: 191
Temperature: 1.000000
Total energy: -476.880692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.880692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.419802 (E_RNA)
where:
Base-Base interactions energy: -332.327
where: short stacking energy: -142.855
Base-Backbone interact. energy: 0.047
local terms energy: -155.139927
where:
bonds (distance) C4'-P energy: -25.176
bonds (distance) P-C4' energy: -32.682
flat angles C4'-P-C4' energy: -39.660
flat angles P-C4'-P energy: -20.827
tors. eta vs tors. theta energy: -36.795
Dist. restrs. and SS energy: 10.539 (S_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: 191
Temperature: 1.050000
Total energy: -451.523082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.523082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.041594 (E_RNA)
where:
Base-Base interactions energy: -319.735
where: short stacking energy: -134.160
Base-Backbone interact. energy: -0.398
local terms energy: -153.908793
where:
bonds (distance) C4'-P energy: -32.378
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -33.036
flat angles P-C4'-P energy: -21.486
tors. eta vs tors. theta energy: -33.330
Dist. restrs. and SS energy: 22.519 (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: 3
=====================================
Write number: 191
Temperature: 1.100000
Total energy: -404.021536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.021536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.066910 (E_RNA)
where:
Base-Base interactions energy: -284.217
where: short stacking energy: -121.640
Base-Backbone interact. energy: -0.330
local terms energy: -136.822721
where:
bonds (distance) C4'-P energy: -24.465
bonds (distance) P-C4' energy: -30.859
flat angles C4'-P-C4' energy: -28.913
flat angles P-C4'-P energy: -18.590
tors. eta vs tors. theta energy: -33.996
Dist. restrs. and SS energy: 17.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 191
Temperature: 1.150000
Total energy: -340.575149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.575149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.122218 (E_RNA)
where:
Base-Base interactions energy: -230.172
where: short stacking energy: -98.351
Base-Backbone interact. energy: -0.509
local terms energy: -125.441490
where:
bonds (distance) C4'-P energy: -25.566
bonds (distance) P-C4' energy: -28.011
flat angles C4'-P-C4' energy: -27.267
flat angles P-C4'-P energy: -20.890
tors. eta vs tors. theta energy: -23.709
Dist. restrs. and SS energy: 15.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 191
Temperature: 1.200000
Total energy: -316.300284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.300284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.258363 (E_RNA)
where:
Base-Base interactions energy: -229.066
where: short stacking energy: -99.942
Base-Backbone interact. energy: 1.306
local terms energy: -104.498053
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -26.510
flat angles C4'-P-C4' energy: -15.023
flat angles P-C4'-P energy: -10.881
tors. eta vs tors. theta energy: -23.918
Dist. restrs. and SS energy: 15.958 (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: 7
=====================================
Write number: 191
Temperature: 1.250000
Total energy: -241.093247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.093247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.707870 (E_RNA)
where:
Base-Base interactions energy: -152.130
where: short stacking energy: -72.194
Base-Backbone interact. energy: -0.040
local terms energy: -105.537228
where:
bonds (distance) C4'-P energy: -24.599
bonds (distance) P-C4' energy: -30.778
flat angles C4'-P-C4' energy: -27.142
flat angles P-C4'-P energy: -9.243
tors. eta vs tors. theta energy: -13.775
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: 9, replica: 5
=====================================
Write number: 191
Temperature: 1.300000
Total energy: -189.274170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.274170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.902897 (E_RNA)
where:
Base-Base interactions energy: -105.221
where: short stacking energy: -56.548
Base-Backbone interact. energy: -0.599
local terms energy: -98.083174
where:
bonds (distance) C4'-P energy: -22.844
bonds (distance) P-C4' energy: -26.357
flat angles C4'-P-C4' energy: -28.108
flat angles P-C4'-P energy: -21.983
tors. eta vs tors. theta energy: 1.209
Dist. restrs. and SS energy: 14.629 (S_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: 191
Temperature: 1.350000
Total energy: -178.984923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.984923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.972968 (E_RNA)
where:
Base-Base interactions energy: -79.068
where: short stacking energy: -49.121
Base-Backbone interact. energy: 0.091
local terms energy: -110.995637
where:
bonds (distance) C4'-P energy: -32.899
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -26.203
flat angles P-C4'-P energy: -17.626
tors. eta vs tors. theta energy: -4.919
Dist. restrs. and SS energy: 10.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 192
Temperature: 0.900000
Total energy: -544.324327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.324327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.035627 (E_RNA)
where:
Base-Base interactions energy: -380.123
where: short stacking energy: -163.577
Base-Backbone interact. energy: -4.447
local terms energy: -174.147960
where:
bonds (distance) C4'-P energy: -31.661
bonds (distance) P-C4' energy: -29.339
flat angles C4'-P-C4' energy: -39.436
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: -54.879
Dist. restrs. and SS energy: 12.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.683 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 192
Temperature: 0.950000
Total energy: -520.426097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.426097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.222289 (E_RNA)
where:
Base-Base interactions energy: -378.719
where: short stacking energy: -140.171
Base-Backbone interact. energy: -1.887
local terms energy: -153.117539
where:
bonds (distance) C4'-P energy: -22.550
bonds (distance) P-C4' energy: -35.018
flat angles C4'-P-C4' energy: -32.893
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -39.039
Dist. restrs. and SS energy: 12.796 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 192
Temperature: 1.000000
Total energy: -480.432346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.432346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.997637 (E_RNA)
where:
Base-Base interactions energy: -344.032
where: short stacking energy: -140.947
Base-Backbone interact. energy: -0.446
local terms energy: -146.520527
where:
bonds (distance) C4'-P energy: -26.178
bonds (distance) P-C4' energy: -29.257
flat angles C4'-P-C4' energy: -31.162
flat angles P-C4'-P energy: -21.186
tors. eta vs tors. theta energy: -38.737
Dist. restrs. and SS energy: 10.565 (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: 10
=====================================
Write number: 192
Temperature: 1.050000
Total energy: -451.805247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.805247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.451889 (E_RNA)
where:
Base-Base interactions energy: -327.191
where: short stacking energy: -118.951
Base-Backbone interact. energy: 1.596
local terms energy: -141.856318
where:
bonds (distance) C4'-P energy: -25.599
bonds (distance) P-C4' energy: -33.865
flat angles C4'-P-C4' energy: -27.266
flat angles P-C4'-P energy: -25.696
tors. eta vs tors. theta energy: -29.429
Dist. restrs. and SS energy: 15.647 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 192
Temperature: 1.100000
Total energy: -409.114294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.114294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.560886 (E_RNA)
where:
Base-Base interactions energy: -277.770
where: short stacking energy: -115.977
Base-Backbone interact. energy: -0.189
local terms energy: -148.602686
where:
bonds (distance) C4'-P energy: -30.235
bonds (distance) P-C4' energy: -33.615
flat angles C4'-P-C4' energy: -33.935
flat angles P-C4'-P energy: -21.337
tors. eta vs tors. theta energy: -29.481
Dist. restrs. and SS energy: 17.447 (S_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: 192
Temperature: 1.150000
Total energy: -316.554834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.554834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.520146 (E_RNA)
where:
Base-Base interactions energy: -188.127
where: short stacking energy: -85.639
Base-Backbone interact. energy: -0.881
local terms energy: -136.511943
where:
bonds (distance) C4'-P energy: -32.288
bonds (distance) P-C4' energy: -34.769
flat angles C4'-P-C4' energy: -22.117
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -23.512
Dist. restrs. and SS energy: 8.965 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 192
Temperature: 1.200000
Total energy: -269.149143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.149143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.744102 (E_RNA)
where:
Base-Base interactions energy: -178.383
where: short stacking energy: -70.685
Base-Backbone interact. energy: 2.959
local terms energy: -110.320515
where:
bonds (distance) C4'-P energy: -23.854
bonds (distance) P-C4' energy: -29.233
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -17.488
tors. eta vs tors. theta energy: -6.673
Dist. restrs. and SS energy: 16.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 192
Temperature: 1.250000
Total energy: -254.218578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.218578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.439251 (E_RNA)
where:
Base-Base interactions energy: -161.453
where: short stacking energy: -76.071
Base-Backbone interact. energy: -0.298
local terms energy: -108.688012
where:
bonds (distance) C4'-P energy: -20.926
bonds (distance) P-C4' energy: -32.275
flat angles C4'-P-C4' energy: -27.174
flat angles P-C4'-P energy: -13.015
tors. eta vs tors. theta energy: -15.299
Dist. restrs. and SS energy: 16.221 (S_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: 192
Temperature: 1.300000
Total energy: -153.191722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.191722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.907230 (E_RNA)
where:
Base-Base interactions energy: -72.239
where: short stacking energy: -47.624
Base-Backbone interact. energy: -0.818
local terms energy: -99.116688
where:
bonds (distance) C4'-P energy: -32.762
bonds (distance) P-C4' energy: -29.625
flat angles C4'-P-C4' energy: -24.117
flat angles P-C4'-P energy: -12.011
tors. eta vs tors. theta energy: -0.601
Dist. restrs. and SS energy: 18.716 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 192
Temperature: 1.350000
Total energy: -148.619534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.619534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.943963 (E_RNA)
where:
Base-Base interactions energy: -69.470
where: short stacking energy: -41.588
Base-Backbone interact. energy: -2.169
local terms energy: -86.304768
where:
bonds (distance) C4'-P energy: -33.105
bonds (distance) P-C4' energy: -21.627
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -14.574
tors. eta vs tors. theta energy: 13.137
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 193
Temperature: 0.900000
Total energy: -527.320026 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.320026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.515905 (E_RNA)
where:
Base-Base interactions energy: -367.062
where: short stacking energy: -161.972
Base-Backbone interact. energy: -1.114
local terms energy: -172.339060
where:
bonds (distance) C4'-P energy: -30.103
bonds (distance) P-C4' energy: -36.796
flat angles C4'-P-C4' energy: -32.718
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -49.401
Dist. restrs. and SS energy: 13.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 193
Temperature: 0.950000
Total energy: -519.085581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.085581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.282113 (E_RNA)
where:
Base-Base interactions energy: -362.858
where: short stacking energy: -131.770
Base-Backbone interact. energy: -1.090
local terms energy: -168.809955
where:
bonds (distance) C4'-P energy: -37.786
bonds (distance) P-C4' energy: -30.386
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -24.412
tors. eta vs tors. theta energy: -42.288
Dist. restrs. and SS energy: 13.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 193
Temperature: 1.000000
Total energy: -492.274391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.274391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.873627 (E_RNA)
where:
Base-Base interactions energy: -356.072
where: short stacking energy: -139.145
Base-Backbone interact. energy: -1.623
local terms energy: -143.469552
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -25.720
flat angles C4'-P-C4' energy: -27.615
flat angles P-C4'-P energy: -27.546
tors. eta vs tors. theta energy: -41.711
Dist. restrs. and SS energy: 8.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 193
Temperature: 1.050000
Total energy: -455.835382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.835382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.087733 (E_RNA)
where:
Base-Base interactions energy: -329.237
where: short stacking energy: -136.322
Base-Backbone interact. energy: -2.188
local terms energy: -139.662679
where:
bonds (distance) C4'-P energy: -21.513
bonds (distance) P-C4' energy: -31.154
flat angles C4'-P-C4' energy: -33.500
flat angles P-C4'-P energy: -12.688
tors. eta vs tors. theta energy: -40.808
Dist. restrs. and SS energy: 15.252 (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: 3
=====================================
Write number: 193
Temperature: 1.100000
Total energy: -443.791808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.791808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.462432 (E_RNA)
where:
Base-Base interactions energy: -306.995
where: short stacking energy: -126.410
Base-Backbone interact. energy: -1.010
local terms energy: -154.457001
where:
bonds (distance) C4'-P energy: -35.224
bonds (distance) P-C4' energy: -37.757
flat angles C4'-P-C4' energy: -31.123
flat angles P-C4'-P energy: -14.310
tors. eta vs tors. theta energy: -36.044
Dist. restrs. and SS energy: 18.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 193
Temperature: 1.150000
Total energy: -311.359520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.359520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.933697 (E_RNA)
where:
Base-Base interactions energy: -195.877
where: short stacking energy: -88.891
Base-Backbone interact. energy: -0.898
local terms energy: -129.158539
where:
bonds (distance) C4'-P energy: -35.530
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -26.226
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -17.931
Dist. restrs. and SS energy: 14.574 (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: 6
=====================================
Write number: 193
Temperature: 1.200000
Total energy: -263.661870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.661870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -290.537068 (E_RNA)
where:
Base-Base interactions energy: -165.162
where: short stacking energy: -79.252
Base-Backbone interact. energy: -1.708
local terms energy: -123.667751
where:
bonds (distance) C4'-P energy: -29.936
bonds (distance) P-C4' energy: -37.261
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -10.636
Dist. restrs. and SS energy: 26.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 193
Temperature: 1.250000
Total energy: -225.768625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.768625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.779565 (E_RNA)
where:
Base-Base interactions energy: -146.241
where: short stacking energy: -77.219
Base-Backbone interact. energy: 1.027
local terms energy: -108.566300
where:
bonds (distance) C4'-P energy: -31.652
bonds (distance) P-C4' energy: -24.758
flat angles C4'-P-C4' energy: -24.361
flat angles P-C4'-P energy: -15.034
tors. eta vs tors. theta energy: -12.760
Dist. restrs. and SS energy: 28.011 (S_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: 193
Temperature: 1.300000
Total energy: -177.859541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.859541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.868988 (E_RNA)
where:
Base-Base interactions energy: -87.723
where: short stacking energy: -54.177
Base-Backbone interact. energy: -1.533
local terms energy: -101.613458
where:
bonds (distance) C4'-P energy: -25.131
bonds (distance) P-C4' energy: -30.267
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -10.432
tors. eta vs tors. theta energy: -10.371
Dist. restrs. and SS energy: 13.009 (S_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: 193
Temperature: 1.350000
Total energy: -155.158519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.158519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.356237 (E_RNA)
where:
Base-Base interactions energy: -73.201
where: short stacking energy: -46.739
Base-Backbone interact. energy: -0.425
local terms energy: -96.730231
where:
bonds (distance) C4'-P energy: -29.516
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -18.819
flat angles P-C4'-P energy: -18.522
tors. eta vs tors. theta energy: 0.651
Dist. restrs. and SS energy: 15.198 (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: 1
=====================================
Write number: 194
Temperature: 0.900000
Total energy: -534.473916 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.473916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.080364 (E_RNA)
where:
Base-Base interactions energy: -390.139
where: short stacking energy: -152.889
Base-Backbone interact. energy: -2.157
local terms energy: -153.784766
where:
bonds (distance) C4'-P energy: -34.285
bonds (distance) P-C4' energy: -30.948
flat angles C4'-P-C4' energy: -33.778
flat angles P-C4'-P energy: -16.718
tors. eta vs tors. theta energy: -38.056
Dist. restrs. and SS energy: 11.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 194
Temperature: 0.950000
Total energy: -514.405368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.405368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.005836 (E_RNA)
where:
Base-Base interactions energy: -358.982
where: short stacking energy: -148.328
Base-Backbone interact. energy: -1.626
local terms energy: -168.398186
where:
bonds (distance) C4'-P energy: -33.198
bonds (distance) P-C4' energy: -31.578
flat angles C4'-P-C4' energy: -36.510
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: -50.510
Dist. restrs. and SS energy: 14.600 (S_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: 194
Temperature: 1.000000
Total energy: -457.522895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.522895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.266573 (E_RNA)
where:
Base-Base interactions energy: -325.280
where: short stacking energy: -135.477
Base-Backbone interact. energy: -0.366
local terms energy: -153.620119
where:
bonds (distance) C4'-P energy: -35.176
bonds (distance) P-C4' energy: -33.489
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -24.103
tors. eta vs tors. theta energy: -31.334
Dist. restrs. and SS energy: 21.744 (S_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: 194
Temperature: 1.050000
Total energy: -464.710272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.710272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.885026 (E_RNA)
where:
Base-Base interactions energy: -339.494
where: short stacking energy: -129.138
Base-Backbone interact. energy: 0.752
local terms energy: -137.495785
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -25.723
flat angles C4'-P-C4' energy: -29.876
flat angles P-C4'-P energy: -25.844
tors. eta vs tors. theta energy: -31.723
Dist. restrs. and SS energy: 11.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.352 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 194
Temperature: 1.100000
Total energy: -415.152155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.152155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.967995 (E_RNA)
where:
Base-Base interactions energy: -291.925
where: short stacking energy: -113.227
Base-Backbone interact. energy: -0.934
local terms energy: -136.109590
where:
bonds (distance) C4'-P energy: -23.193
bonds (distance) P-C4' energy: -30.349
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -14.843
tors. eta vs tors. theta energy: -36.376
Dist. restrs. and SS energy: 13.816 (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: 2
=====================================
Write number: 194
Temperature: 1.150000
Total energy: -305.316833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.316833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.166884 (E_RNA)
where:
Base-Base interactions energy: -200.283
where: short stacking energy: -92.338
Base-Backbone interact. energy: 0.306
local terms energy: -114.189583
where:
bonds (distance) C4'-P energy: -23.955
bonds (distance) P-C4' energy: -28.296
flat angles C4'-P-C4' energy: -31.664
flat angles P-C4'-P energy: -17.601
tors. eta vs tors. theta energy: -12.674
Dist. restrs. and SS energy: 8.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 194
Temperature: 1.200000
Total energy: -242.868964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.868964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.374231 (E_RNA)
where:
Base-Base interactions energy: -140.624
where: short stacking energy: -65.295
Base-Backbone interact. energy: 0.623
local terms energy: -117.373496
where:
bonds (distance) C4'-P energy: -31.308
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -34.027
flat angles P-C4'-P energy: -18.711
tors. eta vs tors. theta energy: 0.193
Dist. restrs. and SS energy: 14.505 (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: 7
=====================================
Write number: 194
Temperature: 1.250000
Total energy: -208.040147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.040147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.874920 (E_RNA)
where:
Base-Base interactions energy: -113.657
where: short stacking energy: -52.892
Base-Backbone interact. energy: -1.415
local terms energy: -106.803326
where:
bonds (distance) C4'-P energy: -26.698
bonds (distance) P-C4' energy: -26.861
flat angles C4'-P-C4' energy: -26.955
flat angles P-C4'-P energy: -15.420
tors. eta vs tors. theta energy: -10.870
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: 9, replica: 8
=====================================
Write number: 194
Temperature: 1.300000
Total energy: -141.852531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.852531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.622999 (E_RNA)
where:
Base-Base interactions energy: -40.819
where: short stacking energy: -23.940
Base-Backbone interact. energy: -0.829
local terms energy: -110.975147
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -26.380
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -26.025
tors. eta vs tors. theta energy: 0.227
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: 10, replica: 5
=====================================
Write number: 194
Temperature: 1.350000
Total energy: -138.759758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.759758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.872259 (E_RNA)
where:
Base-Base interactions energy: -58.358
where: short stacking energy: -45.636
Base-Backbone interact. energy: 0.314
local terms energy: -98.827803
where:
bonds (distance) C4'-P energy: -20.690
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -25.654
flat angles P-C4'-P energy: -15.708
tors. eta vs tors. theta energy: -3.029
Dist. restrs. and SS energy: 18.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 195
Temperature: 0.900000
Total energy: -544.429964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.429964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.091577 (E_RNA)
where:
Base-Base interactions energy: -382.068
where: short stacking energy: -154.943
Base-Backbone interact. energy: -1.326
local terms energy: -172.697350
where:
bonds (distance) C4'-P energy: -25.475
bonds (distance) P-C4' energy: -38.460
flat angles C4'-P-C4' energy: -39.725
flat angles P-C4'-P energy: -23.992
tors. eta vs tors. theta energy: -45.046
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: 2, replica: 4
=====================================
Write number: 195
Temperature: 0.950000
Total energy: -522.866084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.866084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.066900 (E_RNA)
where:
Base-Base interactions energy: -365.086
where: short stacking energy: -160.886
Base-Backbone interact. energy: 0.490
local terms energy: -174.250716
where:
bonds (distance) C4'-P energy: -31.900
bonds (distance) P-C4' energy: -32.743
flat angles C4'-P-C4' energy: -35.339
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -51.460
Dist. restrs. and SS energy: 15.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.780 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 195
Temperature: 1.000000
Total energy: -486.493840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.493840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.632521 (E_RNA)
where:
Base-Base interactions energy: -346.257
where: short stacking energy: -137.936
Base-Backbone interact. energy: -1.008
local terms energy: -156.367408
where:
bonds (distance) C4'-P energy: -25.346
bonds (distance) P-C4' energy: -36.779
flat angles C4'-P-C4' energy: -32.412
flat angles P-C4'-P energy: -24.893
tors. eta vs tors. theta energy: -36.937
Dist. restrs. and SS energy: 17.139 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 195
Temperature: 1.050000
Total energy: -466.776792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.776792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.494387 (E_RNA)
where:
Base-Base interactions energy: -317.155
where: short stacking energy: -146.351
Base-Backbone interact. energy: -0.429
local terms energy: -160.910023
where:
bonds (distance) C4'-P energy: -33.303
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -33.186
flat angles P-C4'-P energy: -20.844
tors. eta vs tors. theta energy: -44.110
Dist. restrs. and SS energy: 11.718 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 195
Temperature: 1.100000
Total energy: -410.653244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.653244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.032486 (E_RNA)
where:
Base-Base interactions energy: -294.172
where: short stacking energy: -113.265
Base-Backbone interact. energy: -0.581
local terms energy: -135.280105
where:
bonds (distance) C4'-P energy: -24.486
bonds (distance) P-C4' energy: -34.636
flat angles C4'-P-C4' energy: -32.069
flat angles P-C4'-P energy: -15.111
tors. eta vs tors. theta energy: -28.977
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: 6, replica: 2
=====================================
Write number: 195
Temperature: 1.150000
Total energy: -322.517630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.517630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.812349 (E_RNA)
where:
Base-Base interactions energy: -195.313
where: short stacking energy: -92.621
Base-Backbone interact. energy: -1.546
local terms energy: -138.294197
where:
bonds (distance) C4'-P energy: -34.080
bonds (distance) P-C4' energy: -31.485
flat angles C4'-P-C4' energy: -28.173
flat angles P-C4'-P energy: -15.305
tors. eta vs tors. theta energy: -29.251
Dist. restrs. and SS energy: 12.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.342 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 195
Temperature: 1.200000
Total energy: -268.049750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.049750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.325796 (E_RNA)
where:
Base-Base interactions energy: -156.747
where: short stacking energy: -92.104
Base-Backbone interact. energy: 2.396
local terms energy: -123.974940
where:
bonds (distance) C4'-P energy: -27.023
bonds (distance) P-C4' energy: -30.966
flat angles C4'-P-C4' energy: -36.355
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -7.645
Dist. restrs. and SS energy: 10.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 195
Temperature: 1.250000
Total energy: -217.948103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.948103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.461066 (E_RNA)
where:
Base-Base interactions energy: -111.885
where: short stacking energy: -41.513
Base-Backbone interact. energy: -1.259
local terms energy: -113.316413
where:
bonds (distance) C4'-P energy: -30.684
bonds (distance) P-C4' energy: -27.046
flat angles C4'-P-C4' energy: -30.658
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -2.364
Dist. restrs. and SS energy: 8.513 (S_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: 195
Temperature: 1.300000
Total energy: -178.433037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.433037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.570518 (E_RNA)
where:
Base-Base interactions energy: -83.632
where: short stacking energy: -38.299
Base-Backbone interact. energy: -1.622
local terms energy: -107.316054
where:
bonds (distance) C4'-P energy: -32.420
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -24.868
flat angles P-C4'-P energy: -17.322
tors. eta vs tors. theta energy: -1.135
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: 10, replica: 5
=====================================
Write number: 195
Temperature: 1.350000
Total energy: -130.818076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.818076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.792400 (E_RNA)
where:
Base-Base interactions energy: -59.729
where: short stacking energy: -33.899
Base-Backbone interact. energy: -1.094
local terms energy: -84.969280
where:
bonds (distance) C4'-P energy: -33.500
bonds (distance) P-C4' energy: -19.969
flat angles C4'-P-C4' energy: -18.510
flat angles P-C4'-P energy: -10.445
tors. eta vs tors. theta energy: -2.545
Dist. restrs. and SS energy: 14.974 (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: 4
=====================================
Write number: 196
Temperature: 0.900000
Total energy: -534.281271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.281271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.838583 (E_RNA)
where:
Base-Base interactions energy: -371.658
where: short stacking energy: -163.296
Base-Backbone interact. energy: -1.083
local terms energy: -177.142939
where:
bonds (distance) C4'-P energy: -33.063
bonds (distance) P-C4' energy: -32.520
flat angles C4'-P-C4' energy: -37.960
flat angles P-C4'-P energy: -21.285
tors. eta vs tors. theta energy: -52.315
Dist. restrs. and SS energy: 15.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 196
Temperature: 0.950000
Total energy: -518.730672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.730672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.118346 (E_RNA)
where:
Base-Base interactions energy: -363.873
where: short stacking energy: -142.281
Base-Backbone interact. energy: -3.046
local terms energy: -165.199275
where:
bonds (distance) C4'-P energy: -29.395
bonds (distance) P-C4' energy: -32.156
flat angles C4'-P-C4' energy: -33.896
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 13.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 196
Temperature: 1.000000
Total energy: -495.576468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.576468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.261402 (E_RNA)
where:
Base-Base interactions energy: -341.511
where: short stacking energy: -144.981
Base-Backbone interact. energy: 1.385
local terms energy: -168.135628
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -30.921
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -48.853
Dist. restrs. and SS energy: 12.685 (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: 196
Temperature: 1.050000
Total energy: -478.219304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.219304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.304214 (E_RNA)
where:
Base-Base interactions energy: -338.095
where: short stacking energy: -139.148
Base-Backbone interact. energy: 0.584
local terms energy: -157.793563
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -30.850
flat angles C4'-P-C4' energy: -34.223
flat angles P-C4'-P energy: -21.909
tors. eta vs tors. theta energy: -42.807
Dist. restrs. and SS energy: 17.085 (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: 3
=====================================
Write number: 196
Temperature: 1.100000
Total energy: -408.069445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.069445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.695122 (E_RNA)
where:
Base-Base interactions energy: -281.070
where: short stacking energy: -122.097
Base-Backbone interact. energy: -1.369
local terms energy: -143.255869
where:
bonds (distance) C4'-P energy: -34.305
bonds (distance) P-C4' energy: -31.257
flat angles C4'-P-C4' energy: -24.750
flat angles P-C4'-P energy: -15.692
tors. eta vs tors. theta energy: -37.251
Dist. restrs. and SS energy: 17.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 196
Temperature: 1.150000
Total energy: -329.149458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.149458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.436315 (E_RNA)
where:
Base-Base interactions energy: -203.071
where: short stacking energy: -87.879
Base-Backbone interact. energy: -0.769
local terms energy: -141.596936
where:
bonds (distance) C4'-P energy: -31.394
bonds (distance) P-C4' energy: -32.752
flat angles C4'-P-C4' energy: -30.760
flat angles P-C4'-P energy: -22.710
tors. eta vs tors. theta energy: -23.980
Dist. restrs. and SS energy: 16.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 196
Temperature: 1.200000
Total energy: -275.694398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.694398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.378801 (E_RNA)
where:
Base-Base interactions energy: -163.686
where: short stacking energy: -73.543
Base-Backbone interact. energy: -0.892
local terms energy: -123.800447
where:
bonds (distance) C4'-P energy: -30.556
bonds (distance) P-C4' energy: -35.928
flat angles C4'-P-C4' energy: -29.018
flat angles P-C4'-P energy: -20.131
tors. eta vs tors. theta energy: -8.168
Dist. restrs. and SS energy: 12.684 (S_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: 196
Temperature: 1.250000
Total energy: -226.956579 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.956579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.772378 (E_RNA)
where:
Base-Base interactions energy: -129.735
where: short stacking energy: -67.546
Base-Backbone interact. energy: -0.719
local terms energy: -119.318541
where:
bonds (distance) C4'-P energy: -32.571
bonds (distance) P-C4' energy: -35.820
flat angles C4'-P-C4' energy: -26.128
flat angles P-C4'-P energy: -14.487
tors. eta vs tors. theta energy: -10.312
Dist. restrs. and SS energy: 22.816 (S_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: -147.613925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.613925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.894196 (E_RNA)
where:
Base-Base interactions energy: -72.627
where: short stacking energy: -47.893
Base-Backbone interact. energy: 0.099
local terms energy: -85.908332
where:
bonds (distance) C4'-P energy: -32.080
bonds (distance) P-C4' energy: -20.867
flat angles C4'-P-C4' energy: -19.640
flat angles P-C4'-P energy: -12.218
tors. eta vs tors. theta energy: -1.104
Dist. restrs. and SS energy: 10.280 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 196
Temperature: 1.350000
Total energy: -174.620985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.620985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.861541 (E_RNA)
where:
Base-Base interactions energy: -93.186
where: short stacking energy: -51.973
Base-Backbone interact. energy: -0.566
local terms energy: -97.771665
where:
bonds (distance) C4'-P energy: -15.649
bonds (distance) P-C4' energy: -29.017
flat angles C4'-P-C4' energy: -26.246
flat angles P-C4'-P energy: -21.619
tors. eta vs tors. theta energy: -5.240
Dist. restrs. and SS energy: 16.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.662 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 197
Temperature: 0.900000
Total energy: -528.143018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.143018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.506534 (E_RNA)
where:
Base-Base interactions energy: -363.469
where: short stacking energy: -147.521
Base-Backbone interact. energy: -3.071
local terms energy: -174.966101
where:
bonds (distance) C4'-P energy: -35.042
bonds (distance) P-C4' energy: -31.503
flat angles C4'-P-C4' energy: -34.622
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -49.161
Dist. restrs. and SS energy: 13.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 197
Temperature: 0.950000
Total energy: -539.937907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.937907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.874733 (E_RNA)
where:
Base-Base interactions energy: -384.544
where: short stacking energy: -162.117
Base-Backbone interact. energy: 3.094
local terms energy: -171.424914
where:
bonds (distance) C4'-P energy: -27.872
bonds (distance) P-C4' energy: -32.627
flat angles C4'-P-C4' energy: -35.896
flat angles P-C4'-P energy: -25.228
tors. eta vs tors. theta energy: -49.802
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: 3, replica: 9
=====================================
Write number: 197
Temperature: 1.000000
Total energy: -511.566354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.566354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.335489 (E_RNA)
where:
Base-Base interactions energy: -356.697
where: short stacking energy: -133.687
Base-Backbone interact. energy: -1.557
local terms energy: -166.081336
where:
bonds (distance) C4'-P energy: -34.505
bonds (distance) P-C4' energy: -31.232
flat angles C4'-P-C4' energy: -34.440
flat angles P-C4'-P energy: -23.227
tors. eta vs tors. theta energy: -42.678
Dist. restrs. and SS energy: 12.769 (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: 197
Temperature: 1.050000
Total energy: -481.481955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.481955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.271039 (E_RNA)
where:
Base-Base interactions energy: -347.272
where: short stacking energy: -132.573
Base-Backbone interact. energy: 3.012
local terms energy: -156.011305
where:
bonds (distance) C4'-P energy: -30.711
bonds (distance) P-C4' energy: -32.592
flat angles C4'-P-C4' energy: -29.788
flat angles P-C4'-P energy: -21.709
tors. eta vs tors. theta energy: -41.212
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: 5, replica: 3
=====================================
Write number: 197
Temperature: 1.100000
Total energy: -392.131933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.131933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.132812 (E_RNA)
where:
Base-Base interactions energy: -263.108
where: short stacking energy: -94.662
Base-Backbone interact. energy: -0.410
local terms energy: -137.615253
where:
bonds (distance) C4'-P energy: -33.920
bonds (distance) P-C4' energy: -29.509
flat angles C4'-P-C4' energy: -33.968
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -21.359
Dist. restrs. and SS energy: 9.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 197
Temperature: 1.150000
Total energy: -363.262624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.262624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.238630 (E_RNA)
where:
Base-Base interactions energy: -219.298
where: short stacking energy: -114.612
Base-Backbone interact. energy: -1.161
local terms energy: -156.779671
where:
bonds (distance) C4'-P energy: -27.866
bonds (distance) P-C4' energy: -39.363
flat angles C4'-P-C4' energy: -36.002
flat angles P-C4'-P energy: -18.797
tors. eta vs tors. theta energy: -34.751
Dist. restrs. and SS energy: 13.976 (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: 6
=====================================
Write number: 197
Temperature: 1.200000
Total energy: -216.448674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.448674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.994459 (E_RNA)
where:
Base-Base interactions energy: -125.298
where: short stacking energy: -57.422
Base-Backbone interact. energy: -2.050
local terms energy: -101.646541
where:
bonds (distance) C4'-P energy: -30.579
bonds (distance) P-C4' energy: -27.964
flat angles C4'-P-C4' energy: -29.197
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: 2.873
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: 8, replica: 7
=====================================
Write number: 197
Temperature: 1.250000
Total energy: -273.167831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.167831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.803893 (E_RNA)
where:
Base-Base interactions energy: -174.966
where: short stacking energy: -62.089
Base-Backbone interact. energy: -0.677
local terms energy: -114.161307
where:
bonds (distance) C4'-P energy: -26.518
bonds (distance) P-C4' energy: -33.400
flat angles C4'-P-C4' energy: -33.006
flat angles P-C4'-P energy: -12.286
tors. eta vs tors. theta energy: -8.950
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: 9, replica: 5
=====================================
Write number: 197
Temperature: 1.300000
Total energy: -155.027597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.027597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.401213 (E_RNA)
where:
Base-Base interactions energy: -64.512
where: short stacking energy: -50.556
Base-Backbone interact. energy: -0.502
local terms energy: -113.387469
where:
bonds (distance) C4'-P energy: -32.628
bonds (distance) P-C4' energy: -25.206
flat angles C4'-P-C4' energy: -27.024
flat angles P-C4'-P energy: -18.568
tors. eta vs tors. theta energy: -9.962
Dist. restrs. and SS energy: 23.374 (S_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: 197
Temperature: 1.350000
Total energy: -140.740144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.740144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.895154 (E_RNA)
where:
Base-Base interactions energy: -66.635
where: short stacking energy: -29.730
Base-Backbone interact. energy: -1.186
local terms energy: -91.558243
where:
bonds (distance) C4'-P energy: -26.266
bonds (distance) P-C4' energy: -29.696
flat angles C4'-P-C4' energy: -24.389
flat angles P-C4'-P energy: -18.159
tors. eta vs tors. theta energy: 6.952
Dist. restrs. and SS energy: 18.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 198
Temperature: 0.900000
Total energy: -534.303883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.303883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.221724 (E_RNA)
where:
Base-Base interactions energy: -358.558
where: short stacking energy: -153.320
Base-Backbone interact. energy: 0.371
local terms energy: -189.034425
where:
bonds (distance) C4'-P energy: -37.419
bonds (distance) P-C4' energy: -38.848
flat angles C4'-P-C4' energy: -36.948
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -50.593
Dist. restrs. and SS energy: 12.918 (S_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: 198
Temperature: 0.950000
Total energy: -510.121401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.121401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.803720 (E_RNA)
where:
Base-Base interactions energy: -354.777
where: short stacking energy: -141.230
Base-Backbone interact. energy: -1.400
local terms energy: -168.727234
where:
bonds (distance) C4'-P energy: -29.299
bonds (distance) P-C4' energy: -30.951
flat angles C4'-P-C4' energy: -40.790
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -44.002
Dist. restrs. and SS energy: 12.682 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.101 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 198
Temperature: 1.000000
Total energy: -486.020678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.020678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.511208 (E_RNA)
where:
Base-Base interactions energy: -337.338
where: short stacking energy: -136.925
Base-Backbone interact. energy: -2.926
local terms energy: -163.246606
where:
bonds (distance) C4'-P energy: -36.378
bonds (distance) P-C4' energy: -35.204
flat angles C4'-P-C4' energy: -30.891
flat angles P-C4'-P energy: -21.942
tors. eta vs tors. theta energy: -38.832
Dist. restrs. and SS energy: 17.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 198
Temperature: 1.050000
Total energy: -497.109464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.109464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.941118 (E_RNA)
where:
Base-Base interactions energy: -342.186
where: short stacking energy: -140.166
Base-Backbone interact. energy: 0.196
local terms energy: -166.951186
where:
bonds (distance) C4'-P energy: -22.610
bonds (distance) P-C4' energy: -33.232
flat angles C4'-P-C4' energy: -37.774
flat angles P-C4'-P energy: -28.747
tors. eta vs tors. theta energy: -44.589
Dist. restrs. and SS energy: 11.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 198
Temperature: 1.100000
Total energy: -432.370139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.370139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.008119 (E_RNA)
where:
Base-Base interactions energy: -281.852
where: short stacking energy: -125.010
Base-Backbone interact. energy: -1.488
local terms energy: -159.668074
where:
bonds (distance) C4'-P energy: -30.936
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -36.607
flat angles P-C4'-P energy: -22.577
tors. eta vs tors. theta energy: -35.513
Dist. restrs. and SS energy: 10.638 (S_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: 198
Temperature: 1.150000
Total energy: -332.625896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.625896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.097708 (E_RNA)
where:
Base-Base interactions energy: -227.496
where: short stacking energy: -106.674
Base-Backbone interact. energy: -0.714
local terms energy: -119.888383
where:
bonds (distance) C4'-P energy: -33.258
bonds (distance) P-C4' energy: -27.554
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -7.099
tors. eta vs tors. theta energy: -22.095
Dist. restrs. and SS energy: 15.472 (S_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: 198
Temperature: 1.200000
Total energy: -323.253259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.253259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.241196 (E_RNA)
where:
Base-Base interactions energy: -219.965
where: short stacking energy: -90.835
Base-Backbone interact. energy: -1.121
local terms energy: -123.156045
where:
bonds (distance) C4'-P energy: -23.646
bonds (distance) P-C4' energy: -29.035
flat angles C4'-P-C4' energy: -35.748
flat angles P-C4'-P energy: -15.833
tors. eta vs tors. theta energy: -18.895
Dist. restrs. and SS energy: 20.988 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 198
Temperature: 1.250000
Total energy: -221.068005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.068005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.280973 (E_RNA)
where:
Base-Base interactions energy: -124.310
where: short stacking energy: -63.674
Base-Backbone interact. energy: 2.608
local terms energy: -118.578466
where:
bonds (distance) C4'-P energy: -30.348
bonds (distance) P-C4' energy: -36.053
flat angles C4'-P-C4' energy: -25.945
flat angles P-C4'-P energy: -21.694
tors. eta vs tors. theta energy: -4.539
Dist. restrs. and SS energy: 19.213 (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: 8
=====================================
Write number: 198
Temperature: 1.300000
Total energy: -167.375151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.375151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.161951 (E_RNA)
where:
Base-Base interactions energy: -71.929
where: short stacking energy: -41.905
Base-Backbone interact. energy: -0.476
local terms energy: -108.756373
where:
bonds (distance) C4'-P energy: -31.805
bonds (distance) P-C4' energy: -33.783
flat angles C4'-P-C4' energy: -22.369
flat angles P-C4'-P energy: -17.089
tors. eta vs tors. theta energy: -3.710
Dist. restrs. and SS energy: 13.787 (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: 5
=====================================
Write number: 198
Temperature: 1.350000
Total energy: -140.737779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.737779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.991155 (E_RNA)
where:
Base-Base interactions energy: -52.360
where: short stacking energy: -35.775
Base-Backbone interact. energy: 0.603
local terms energy: -99.234606
where:
bonds (distance) C4'-P energy: -24.392
bonds (distance) P-C4' energy: -26.192
flat angles C4'-P-C4' energy: -30.804
flat angles P-C4'-P energy: -14.355
tors. eta vs tors. theta energy: -3.492
Dist. restrs. and SS energy: 10.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 199
Temperature: 0.900000
Total energy: -534.010763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.010763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.160205 (E_RNA)
where:
Base-Base interactions energy: -373.469
where: short stacking energy: -159.513
Base-Backbone interact. energy: -1.355
local terms energy: -169.335877
where:
bonds (distance) C4'-P energy: -33.681
bonds (distance) P-C4' energy: -32.110
flat angles C4'-P-C4' energy: -35.183
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -49.227
Dist. restrs. and SS energy: 10.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 199
Temperature: 0.950000
Total energy: -500.062066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.062066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.787612 (E_RNA)
where:
Base-Base interactions energy: -342.306
where: short stacking energy: -135.862
Base-Backbone interact. energy: -1.532
local terms energy: -167.949547
where:
bonds (distance) C4'-P energy: -32.290
bonds (distance) P-C4' energy: -34.450
flat angles C4'-P-C4' energy: -37.160
flat angles P-C4'-P energy: -25.942
tors. eta vs tors. theta energy: -38.107
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: 3, replica: 10
=====================================
Write number: 199
Temperature: 1.000000
Total energy: -474.986705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.986705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.080001 (E_RNA)
where:
Base-Base interactions energy: -339.520
where: short stacking energy: -135.448
Base-Backbone interact. energy: -1.500
local terms energy: -151.060194
where:
bonds (distance) C4'-P energy: -24.677
bonds (distance) P-C4' energy: -33.219
flat angles C4'-P-C4' energy: -28.820
flat angles P-C4'-P energy: -23.816
tors. eta vs tors. theta energy: -40.528
Dist. restrs. and SS energy: 17.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 199
Temperature: 1.050000
Total energy: -483.046263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.046263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.454943 (E_RNA)
where:
Base-Base interactions energy: -327.649
where: short stacking energy: -132.621
Base-Backbone interact. energy: 0.870
local terms energy: -166.675403
where:
bonds (distance) C4'-P energy: -29.627
bonds (distance) P-C4' energy: -36.861
flat angles C4'-P-C4' energy: -31.317
flat angles P-C4'-P energy: -22.604
tors. eta vs tors. theta energy: -46.266
Dist. restrs. and SS energy: 10.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 199
Temperature: 1.100000
Total energy: -421.324305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.324305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.771684 (E_RNA)
where:
Base-Base interactions energy: -290.312
where: short stacking energy: -124.009
Base-Backbone interact. energy: 0.787
local terms energy: -144.246823
where:
bonds (distance) C4'-P energy: -19.841
bonds (distance) P-C4' energy: -34.175
flat angles C4'-P-C4' energy: -32.910
flat angles P-C4'-P energy: -23.370
tors. eta vs tors. theta energy: -33.950
Dist. restrs. and SS energy: 12.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 199
Temperature: 1.150000
Total energy: -332.430743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.430743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.610273 (E_RNA)
where:
Base-Base interactions energy: -222.937
where: short stacking energy: -93.916
Base-Backbone interact. energy: -0.831
local terms energy: -130.842658
where:
bonds (distance) C4'-P energy: -19.743
bonds (distance) P-C4' energy: -35.695
flat angles C4'-P-C4' energy: -26.830
flat angles P-C4'-P energy: -26.836
tors. eta vs tors. theta energy: -21.739
Dist. restrs. and SS energy: 22.180 (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: 199
Temperature: 1.200000
Total energy: -341.774451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.774451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.617365 (E_RNA)
where:
Base-Base interactions energy: -218.800
where: short stacking energy: -86.650
Base-Backbone interact. energy: -0.787
local terms energy: -137.030574
where:
bonds (distance) C4'-P energy: -25.306
bonds (distance) P-C4' energy: -39.594
flat angles C4'-P-C4' energy: -30.096
flat angles P-C4'-P energy: -20.319
tors. eta vs tors. theta energy: -21.716
Dist. restrs. and SS energy: 14.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 199
Temperature: 1.250000
Total energy: -170.054962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.054962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.134973 (E_RNA)
where:
Base-Base interactions energy: -59.177
where: short stacking energy: -53.160
Base-Backbone interact. energy: -1.781
local terms energy: -126.177007
where:
bonds (distance) C4'-P energy: -31.175
bonds (distance) P-C4' energy: -30.151
flat angles C4'-P-C4' energy: -34.103
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -7.003
Dist. restrs. and SS energy: 17.080 (S_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: -144.993150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.993150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.245748 (E_RNA)
where:
Base-Base interactions energy: -55.206
where: short stacking energy: -28.430
Base-Backbone interact. energy: 0.182
local terms energy: -108.557881
where:
bonds (distance) C4'-P energy: -31.789
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -33.104
flat angles P-C4'-P energy: -5.813
tors. eta vs tors. theta energy: -4.934
Dist. restrs. and SS energy: 16.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.336 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 199
Temperature: 1.350000
Total energy: -148.190845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.190845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.726520 (E_RNA)
where:
Base-Base interactions energy: -74.916
where: short stacking energy: -51.559
Base-Backbone interact. energy: 1.389
local terms energy: -90.199872
where:
bonds (distance) C4'-P energy: -25.787
bonds (distance) P-C4' energy: -23.201
flat angles C4'-P-C4' energy: -26.404
flat angles P-C4'-P energy: -19.000
tors. eta vs tors. theta energy: 4.192
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: 1, replica: 4
=====================================
Write number: 200
Temperature: 0.900000
Total energy: -547.527621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.527621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.973748 (E_RNA)
where:
Base-Base interactions energy: -368.527
where: short stacking energy: -163.294
Base-Backbone interact. energy: -1.676
local terms energy: -188.770060
where:
bonds (distance) C4'-P energy: -34.557
bonds (distance) P-C4' energy: -34.312
flat angles C4'-P-C4' energy: -39.499
flat angles P-C4'-P energy: -27.929
tors. eta vs tors. theta energy: -52.473
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: 2, replica: 1
=====================================
Write number: 200
Temperature: 0.950000
Total energy: -517.979595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.979595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.366113 (E_RNA)
where:
Base-Base interactions energy: -361.143
where: short stacking energy: -150.353
Base-Backbone interact. energy: 0.296
local terms energy: -170.525817
where:
bonds (distance) C4'-P energy: -29.460
bonds (distance) P-C4' energy: -31.902
flat angles C4'-P-C4' energy: -37.812
flat angles P-C4'-P energy: -29.174
tors. eta vs tors. theta energy: -42.177
Dist. restrs. and SS energy: 12.387 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.007 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 200
Temperature: 1.000000
Total energy: -511.622925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.622925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.302857 (E_RNA)
where:
Base-Base interactions energy: -348.836
where: short stacking energy: -144.437
Base-Backbone interact. energy: 1.639
local terms energy: -173.105674
where:
bonds (distance) C4'-P energy: -33.526
bonds (distance) P-C4' energy: -36.557
flat angles C4'-P-C4' energy: -36.905
flat angles P-C4'-P energy: -21.369
tors. eta vs tors. theta energy: -44.749
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: 4, replica: 10
=====================================
Write number: 200
Temperature: 1.050000
Total energy: -461.543845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.543845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.510553 (E_RNA)
where:
Base-Base interactions energy: -330.177
where: short stacking energy: -133.840
Base-Backbone interact. energy: -0.659
local terms energy: -149.261528
where:
bonds (distance) C4'-P energy: -29.652
bonds (distance) P-C4' energy: -31.352
flat angles C4'-P-C4' energy: -35.400
flat angles P-C4'-P energy: -19.214
tors. eta vs tors. theta energy: -33.644
Dist. restrs. and SS energy: 17.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 200
Temperature: 1.100000
Total energy: -426.072499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.072499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.335230 (E_RNA)
where:
Base-Base interactions energy: -297.500
where: short stacking energy: -112.628
Base-Backbone interact. energy: -1.029
local terms energy: -142.806119
where:
bonds (distance) C4'-P energy: -25.952
bonds (distance) P-C4' energy: -32.838
flat angles C4'-P-C4' energy: -31.510
flat angles P-C4'-P energy: -15.200
tors. eta vs tors. theta energy: -37.306
Dist. restrs. and SS energy: 15.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 200
Temperature: 1.150000
Total energy: -354.199482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.199482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.529741 (E_RNA)
where:
Base-Base interactions energy: -237.923
where: short stacking energy: -108.048
Base-Backbone interact. energy: -0.512
local terms energy: -133.095236
where:
bonds (distance) C4'-P energy: -30.285
bonds (distance) P-C4' energy: -27.372
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -32.385
Dist. restrs. and SS energy: 17.330 (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: 7
=====================================
Write number: 200
Temperature: 1.200000
Total energy: -253.526960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.526960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.049621 (E_RNA)
where:
Base-Base interactions energy: -138.480
where: short stacking energy: -71.043
Base-Backbone interact. energy: -0.195
local terms energy: -124.374772
where:
bonds (distance) C4'-P energy: -22.950
bonds (distance) P-C4' energy: -27.113
flat angles C4'-P-C4' energy: -29.152
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -20.984
Dist. restrs. and SS energy: 9.523 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 200
Temperature: 1.250000
Total energy: -154.375403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.375403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.521076 (E_RNA)
where:
Base-Base interactions energy: -65.227
where: short stacking energy: -41.637
Base-Backbone interact. energy: -1.196
local terms energy: -99.098960
where:
bonds (distance) C4'-P energy: -24.670
bonds (distance) P-C4' energy: -26.533
flat angles C4'-P-C4' energy: -31.247
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: -0.086
Dist. restrs. and SS energy: 11.146 (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: 5
=====================================
Write number: 200
Temperature: 1.300000
Total energy: -164.688597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.688597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.691281 (E_RNA)
where:
Base-Base interactions energy: -101.734
where: short stacking energy: -44.687
Base-Backbone interact. energy: -0.426
local terms energy: -80.530443
where:
bonds (distance) C4'-P energy: -24.097
bonds (distance) P-C4' energy: -30.363
flat angles C4'-P-C4' energy: -16.445
flat angles P-C4'-P energy: -12.325
tors. eta vs tors. theta energy: 2.699
Dist. restrs. and SS energy: 16.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.999 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 200
Temperature: 1.350000
Total energy: -142.442264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.442264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.257308 (E_RNA)
where:
Base-Base interactions energy: -55.197
where: short stacking energy: -44.282
Base-Backbone interact. energy: -0.755
local terms energy: -100.305593
where:
bonds (distance) C4'-P energy: -25.784
bonds (distance) P-C4' energy: -34.621
flat angles C4'-P-C4' energy: -16.406
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -5.811
Dist. restrs. and SS energy: 13.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 201
Temperature: 0.900000
Total energy: -533.135653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.135653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.575666 (E_RNA)
where:
Base-Base interactions energy: -372.718
where: short stacking energy: -157.161
Base-Backbone interact. energy: -0.633
local terms energy: -169.224751
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -35.806
flat angles C4'-P-C4' energy: -31.722
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -49.897
Dist. restrs. and SS energy: 9.440 (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: 1
=====================================
Write number: 201
Temperature: 0.950000
Total energy: -511.334954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.334954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.707291 (E_RNA)
where:
Base-Base interactions energy: -356.687
where: short stacking energy: -153.218
Base-Backbone interact. energy: -2.391
local terms energy: -164.352324
where:
bonds (distance) C4'-P energy: -29.171
bonds (distance) P-C4' energy: -33.815
flat angles C4'-P-C4' energy: -34.199
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -46.405
Dist. restrs. and SS energy: 11.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 201
Temperature: 1.000000
Total energy: -501.599766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.599766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.264188 (E_RNA)
where:
Base-Base interactions energy: -354.815
where: short stacking energy: -149.999
Base-Backbone interact. energy: -0.253
local terms energy: -158.196342
where:
bonds (distance) C4'-P energy: -30.486
bonds (distance) P-C4' energy: -30.451
flat angles C4'-P-C4' energy: -32.854
flat angles P-C4'-P energy: -20.059
tors. eta vs tors. theta energy: -44.347
Dist. restrs. and SS energy: 11.664 (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: 10
=====================================
Write number: 201
Temperature: 1.050000
Total energy: -474.659114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.659114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.218205 (E_RNA)
where:
Base-Base interactions energy: -333.423
where: short stacking energy: -130.913
Base-Backbone interact. energy: -0.347
local terms energy: -158.447762
where:
bonds (distance) C4'-P energy: -31.446
bonds (distance) P-C4' energy: -28.433
flat angles C4'-P-C4' energy: -36.074
flat angles P-C4'-P energy: -26.820
tors. eta vs tors. theta energy: -35.674
Dist. restrs. and SS energy: 17.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 201
Temperature: 1.100000
Total energy: -408.212071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.212071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.301085 (E_RNA)
where:
Base-Base interactions energy: -283.125
where: short stacking energy: -113.949
Base-Backbone interact. energy: -0.887
local terms energy: -136.289211
where:
bonds (distance) C4'-P energy: -32.108
bonds (distance) P-C4' energy: -21.322
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -21.115
tors. eta vs tors. theta energy: -32.109
Dist. restrs. and SS energy: 12.089 (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: 2
=====================================
Write number: 201
Temperature: 1.150000
Total energy: -323.011606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.011606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.661755 (E_RNA)
where:
Base-Base interactions energy: -206.746
where: short stacking energy: -99.840
Base-Backbone interact. energy: 1.404
local terms energy: -136.319834
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -33.276
flat angles C4'-P-C4' energy: -32.505
flat angles P-C4'-P energy: -18.196
tors. eta vs tors. theta energy: -22.004
Dist. restrs. and SS energy: 18.650 (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: 7
=====================================
Write number: 201
Temperature: 1.200000
Total energy: -240.160526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.160526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.201536 (E_RNA)
where:
Base-Base interactions energy: -137.789
where: short stacking energy: -74.760
Base-Backbone interact. energy: -1.712
local terms energy: -110.253886
where:
bonds (distance) C4'-P energy: -27.540
bonds (distance) P-C4' energy: -29.171
flat angles C4'-P-C4' energy: -24.394
flat angles P-C4'-P energy: -12.593
tors. eta vs tors. theta energy: -16.556
Dist. restrs. and SS energy: 9.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.553 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 201
Temperature: 1.250000
Total energy: -197.904045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.904045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.545182 (E_RNA)
where:
Base-Base interactions energy: -105.042
where: short stacking energy: -46.618
Base-Backbone interact. energy: -0.155
local terms energy: -105.348915
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -30.725
flat angles C4'-P-C4' energy: -23.117
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -4.741
Dist. restrs. and SS energy: 12.641 (S_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: -162.813545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.813545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.916691 (E_RNA)
where:
Base-Base interactions energy: -82.953
where: short stacking energy: -47.198
Base-Backbone interact. energy: 0.087
local terms energy: -91.051152
where:
bonds (distance) C4'-P energy: -19.278
bonds (distance) P-C4' energy: -25.180
flat angles C4'-P-C4' energy: -24.198
flat angles P-C4'-P energy: -18.524
tors. eta vs tors. theta energy: -3.871
Dist. restrs. and SS energy: 11.103 (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: 6
=====================================
Write number: 201
Temperature: 1.350000
Total energy: -141.825697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.825697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.985856 (E_RNA)
where:
Base-Base interactions energy: -60.888
where: short stacking energy: -48.355
Base-Backbone interact. energy: -0.231
local terms energy: -99.867257
where:
bonds (distance) C4'-P energy: -27.186
bonds (distance) P-C4' energy: -26.777
flat angles C4'-P-C4' energy: -28.917
flat angles P-C4'-P energy: -19.377
tors. eta vs tors. theta energy: 2.390
Dist. restrs. and SS energy: 19.160 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 202
Temperature: 0.900000
Total energy: -550.347368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.347368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.413356 (E_RNA)
where:
Base-Base interactions energy: -380.396
where: short stacking energy: -165.014
Base-Backbone interact. energy: 1.012
local terms energy: -184.028569
where:
bonds (distance) C4'-P energy: -39.339
bonds (distance) P-C4' energy: -33.840
flat angles C4'-P-C4' energy: -35.308
flat angles P-C4'-P energy: -25.226
tors. eta vs tors. theta energy: -50.314
Dist. restrs. and SS energy: 13.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 202
Temperature: 0.950000
Total energy: -507.871435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.871435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.848616 (E_RNA)
where:
Base-Base interactions energy: -340.936
where: short stacking energy: -136.631
Base-Backbone interact. energy: -0.467
local terms energy: -177.445913
where:
bonds (distance) C4'-P energy: -32.817
bonds (distance) P-C4' energy: -39.536
flat angles C4'-P-C4' energy: -37.388
flat angles P-C4'-P energy: -20.949
tors. eta vs tors. theta energy: -46.756
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: 3, replica: 9
=====================================
Write number: 202
Temperature: 1.000000
Total energy: -492.904371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.904371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.093366 (E_RNA)
where:
Base-Base interactions energy: -335.822
where: short stacking energy: -143.323
Base-Backbone interact. energy: -0.796
local terms energy: -167.475564
where:
bonds (distance) C4'-P energy: -33.105
bonds (distance) P-C4' energy: -34.933
flat angles C4'-P-C4' energy: -32.837
flat angles P-C4'-P energy: -22.237
tors. eta vs tors. theta energy: -44.363
Dist. restrs. and SS energy: 11.189 (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: 10
=====================================
Write number: 202
Temperature: 1.050000
Total energy: -464.582065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.582065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.930265 (E_RNA)
where:
Base-Base interactions energy: -332.679
where: short stacking energy: -125.581
Base-Backbone interact. energy: -0.235
local terms energy: -147.016411
where:
bonds (distance) C4'-P energy: -24.842
bonds (distance) P-C4' energy: -36.286
flat angles C4'-P-C4' energy: -33.849
flat angles P-C4'-P energy: -22.320
tors. eta vs tors. theta energy: -29.719
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: 5, replica: 3
=====================================
Write number: 202
Temperature: 1.100000
Total energy: -398.335901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.335901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.450452 (E_RNA)
where:
Base-Base interactions energy: -268.485
where: short stacking energy: -106.819
Base-Backbone interact. energy: 3.339
local terms energy: -144.304789
where:
bonds (distance) C4'-P energy: -35.862
bonds (distance) P-C4' energy: -27.107
flat angles C4'-P-C4' energy: -33.268
flat angles P-C4'-P energy: -28.401
tors. eta vs tors. theta energy: -19.666
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: 6, replica: 2
=====================================
Write number: 202
Temperature: 1.150000
Total energy: -305.732088 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.732088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.598068 (E_RNA)
where:
Base-Base interactions energy: -197.413
where: short stacking energy: -79.562
Base-Backbone interact. energy: -0.577
local terms energy: -124.608720
where:
bonds (distance) C4'-P energy: -28.361
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -29.215
flat angles P-C4'-P energy: -16.080
tors. eta vs tors. theta energy: -17.345
Dist. restrs. and SS energy: 16.866 (S_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: -217.082268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.082268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.667386 (E_RNA)
where:
Base-Base interactions energy: -120.198
where: short stacking energy: -62.850
Base-Backbone interact. energy: 1.680
local terms energy: -108.148864
where:
bonds (distance) C4'-P energy: -34.534
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -27.212
flat angles P-C4'-P energy: -11.305
tors. eta vs tors. theta energy: -1.490
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: 8, replica: 7
=====================================
Write number: 202
Temperature: 1.250000
Total energy: -178.030762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.030762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.962920 (E_RNA)
where:
Base-Base interactions energy: -85.011
where: short stacking energy: -44.700
Base-Backbone interact. energy: -0.206
local terms energy: -106.746231
where:
bonds (distance) C4'-P energy: -35.337
bonds (distance) P-C4' energy: -36.656
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -6.071
tors. eta vs tors. theta energy: 0.891
Dist. restrs. and SS energy: 13.932 (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: 202
Temperature: 1.300000
Total energy: -177.049053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.049053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.797544 (E_RNA)
where:
Base-Base interactions energy: -88.263
where: short stacking energy: -56.852
Base-Backbone interact. energy: -0.690
local terms energy: -105.844250
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -22.512
flat angles C4'-P-C4' energy: -25.841
flat angles P-C4'-P energy: -19.568
tors. eta vs tors. theta energy: -12.680
Dist. restrs. and SS energy: 17.748 (S_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: -159.398513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.398513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.966626 (E_RNA)
where:
Base-Base interactions energy: -75.690
where: short stacking energy: -61.277
Base-Backbone interact. energy: -4.293
local terms energy: -95.983693
where:
bonds (distance) C4'-P energy: -23.668
bonds (distance) P-C4' energy: -33.884
flat angles C4'-P-C4' energy: -23.427
flat angles P-C4'-P energy: -12.334
tors. eta vs tors. theta energy: -2.670
Dist. restrs. and SS energy: 16.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 203
Temperature: 0.900000
Total energy: -534.750902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.750902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.201057 (E_RNA)
where:
Base-Base interactions energy: -365.991
where: short stacking energy: -164.749
Base-Backbone interact. energy: -1.139
local terms energy: -177.070935
where:
bonds (distance) C4'-P energy: -35.265
bonds (distance) P-C4' energy: -34.012
flat angles C4'-P-C4' energy: -35.245
flat angles P-C4'-P energy: -24.306
tors. eta vs tors. theta energy: -48.242
Dist. restrs. and SS energy: 9.450 (S_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: 203
Temperature: 0.950000
Total energy: -512.925401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.925401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.049046 (E_RNA)
where:
Base-Base interactions energy: -358.014
where: short stacking energy: -136.957
Base-Backbone interact. energy: -1.379
local terms energy: -167.868544
where:
bonds (distance) C4'-P energy: -35.420
bonds (distance) P-C4' energy: -33.512
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -21.948
tors. eta vs tors. theta energy: -42.141
Dist. restrs. and SS energy: 14.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 203
Temperature: 1.000000
Total energy: -483.617095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.617095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.968076 (E_RNA)
where:
Base-Base interactions energy: -341.143
where: short stacking energy: -144.550
Base-Backbone interact. energy: -0.559
local terms energy: -152.265460
where:
bonds (distance) C4'-P energy: -22.322
bonds (distance) P-C4' energy: -29.347
flat angles C4'-P-C4' energy: -37.112
flat angles P-C4'-P energy: -17.017
tors. eta vs tors. theta energy: -46.468
Dist. restrs. and SS energy: 10.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 203
Temperature: 1.050000
Total energy: -429.097877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.097877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.940967 (E_RNA)
where:
Base-Base interactions energy: -282.775
where: short stacking energy: -119.567
Base-Backbone interact. energy: 0.128
local terms energy: -159.294624
where:
bonds (distance) C4'-P energy: -37.931
bonds (distance) P-C4' energy: -35.139
flat angles C4'-P-C4' energy: -29.103
flat angles P-C4'-P energy: -25.213
tors. eta vs tors. theta energy: -31.907
Dist. restrs. and SS energy: 12.843 (S_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: 203
Temperature: 1.100000
Total energy: -447.958198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.958198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.693698 (E_RNA)
where:
Base-Base interactions energy: -329.655
where: short stacking energy: -125.221
Base-Backbone interact. energy: -0.468
local terms energy: -138.570932
where:
bonds (distance) C4'-P energy: -30.023
bonds (distance) P-C4' energy: -30.908
flat angles C4'-P-C4' energy: -32.334
flat angles P-C4'-P energy: -19.491
tors. eta vs tors. theta energy: -25.814
Dist. restrs. and SS energy: 20.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 203
Temperature: 1.150000
Total energy: -300.850447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.850447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.082689 (E_RNA)
where:
Base-Base interactions energy: -182.857
where: short stacking energy: -93.337
Base-Backbone interact. energy: -0.202
local terms energy: -137.023483
where:
bonds (distance) C4'-P energy: -28.585
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -30.660
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -27.844
Dist. restrs. and SS energy: 19.232 (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: 203
Temperature: 1.200000
Total energy: -178.247062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.247062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.456815 (E_RNA)
where:
Base-Base interactions energy: -77.674
where: short stacking energy: -43.749
Base-Backbone interact. energy: -0.125
local terms energy: -113.804216
where:
bonds (distance) C4'-P energy: -34.124
bonds (distance) P-C4' energy: -32.339
flat angles C4'-P-C4' energy: -29.774
flat angles P-C4'-P energy: -18.092
tors. eta vs tors. theta energy: 0.525
Dist. restrs. and SS energy: 13.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 203
Temperature: 1.250000
Total energy: -185.081249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.081249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.724833 (E_RNA)
where:
Base-Base interactions energy: -99.378
where: short stacking energy: -66.660
Base-Backbone interact. energy: -0.896
local terms energy: -98.450188
where:
bonds (distance) C4'-P energy: -25.243
bonds (distance) P-C4' energy: -29.872
flat angles C4'-P-C4' energy: -18.892
flat angles P-C4'-P energy: -17.589
tors. eta vs tors. theta energy: -6.854
Dist. restrs. and SS energy: 13.644 (S_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: 203
Temperature: 1.300000
Total energy: -162.990559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.990559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.441260 (E_RNA)
where:
Base-Base interactions energy: -77.815
where: short stacking energy: -58.144
Base-Backbone interact. energy: 1.095
local terms energy: -101.721250
where:
bonds (distance) C4'-P energy: -24.014
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -25.193
flat angles P-C4'-P energy: -16.467
tors. eta vs tors. theta energy: -5.709
Dist. restrs. and SS energy: 15.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 203
Temperature: 1.350000
Total energy: -144.684326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.684326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.461326 (E_RNA)
where:
Base-Base interactions energy: -54.443
where: short stacking energy: -36.313
Base-Backbone interact. energy: -1.063
local terms energy: -102.242936
where:
bonds (distance) C4'-P energy: -34.442
bonds (distance) P-C4' energy: -17.934
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -19.057
tors. eta vs tors. theta energy: -5.768
Dist. restrs. and SS energy: 12.777 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 204
Temperature: 0.900000
Total energy: -536.330792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.330792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.740116 (E_RNA)
where:
Base-Base interactions energy: -375.021
where: short stacking energy: -147.612
Base-Backbone interact. energy: -3.092
local terms energy: -171.396463
where:
bonds (distance) C4'-P energy: -36.995
bonds (distance) P-C4' energy: -34.378
flat angles C4'-P-C4' energy: -34.125
flat angles P-C4'-P energy: -23.472
tors. eta vs tors. theta energy: -42.426
Dist. restrs. and SS energy: 12.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.769 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 204
Temperature: 0.950000
Total energy: -532.197899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.197899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.241981 (E_RNA)
where:
Base-Base interactions energy: -360.055
where: short stacking energy: -162.281
Base-Backbone interact. energy: -0.438
local terms energy: -184.748058
where:
bonds (distance) C4'-P energy: -35.570
bonds (distance) P-C4' energy: -31.028
flat angles C4'-P-C4' energy: -38.276
flat angles P-C4'-P energy: -29.190
tors. eta vs tors. theta energy: -50.685
Dist. restrs. and SS energy: 13.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 204
Temperature: 1.000000
Total energy: -484.603843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.603843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.770206 (E_RNA)
where:
Base-Base interactions energy: -350.296
where: short stacking energy: -154.523
Base-Backbone interact. energy: -0.245
local terms energy: -150.229008
where:
bonds (distance) C4'-P energy: -36.115
bonds (distance) P-C4' energy: -28.291
flat angles C4'-P-C4' energy: -21.495
flat angles P-C4'-P energy: -17.725
tors. eta vs tors. theta energy: -46.603
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: 4, replica: 3
=====================================
Write number: 204
Temperature: 1.050000
Total energy: -418.725143 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.725143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.080004 (E_RNA)
where:
Base-Base interactions energy: -274.875
where: short stacking energy: -119.466
Base-Backbone interact. energy: -2.250
local terms energy: -154.955746
where:
bonds (distance) C4'-P energy: -33.483
bonds (distance) P-C4' energy: -35.269
flat angles C4'-P-C4' energy: -35.351
flat angles P-C4'-P energy: -24.388
tors. eta vs tors. theta energy: -26.465
Dist. restrs. and SS energy: 13.355 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 204
Temperature: 1.100000
Total energy: -433.016064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.016064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.895667 (E_RNA)
where:
Base-Base interactions energy: -315.084
where: short stacking energy: -118.269
Base-Backbone interact. energy: 1.292
local terms energy: -136.104291
where:
bonds (distance) C4'-P energy: -21.496
bonds (distance) P-C4' energy: -23.498
flat angles C4'-P-C4' energy: -35.335
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -31.088
Dist. restrs. and SS energy: 16.880 (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: 2
=====================================
Write number: 204
Temperature: 1.150000
Total energy: -317.260821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.260821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.104816 (E_RNA)
where:
Base-Base interactions energy: -201.606
where: short stacking energy: -99.753
Base-Backbone interact. energy: 0.482
local terms energy: -131.980572
where:
bonds (distance) C4'-P energy: -32.129
bonds (distance) P-C4' energy: -37.243
flat angles C4'-P-C4' energy: -29.849
flat angles P-C4'-P energy: -10.403
tors. eta vs tors. theta energy: -22.356
Dist. restrs. and SS energy: 15.844 (S_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: 204
Temperature: 1.200000
Total energy: -212.148059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.148059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.340890 (E_RNA)
where:
Base-Base interactions energy: -100.144
where: short stacking energy: -75.067
Base-Backbone interact. energy: -0.575
local terms energy: -121.621756
where:
bonds (distance) C4'-P energy: -32.164
bonds (distance) P-C4' energy: -35.130
flat angles C4'-P-C4' energy: -25.423
flat angles P-C4'-P energy: -18.771
tors. eta vs tors. theta energy: -10.134
Dist. restrs. and SS energy: 10.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 204
Temperature: 1.250000
Total energy: -162.558106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.558106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.936672 (E_RNA)
where:
Base-Base interactions energy: -66.974
where: short stacking energy: -39.634
Base-Backbone interact. energy: 3.585
local terms energy: -109.547796
where:
bonds (distance) C4'-P energy: -18.222
bonds (distance) P-C4' energy: -41.520
flat angles C4'-P-C4' energy: -23.636
flat angles P-C4'-P energy: -19.759
tors. eta vs tors. theta energy: -6.411
Dist. restrs. and SS energy: 10.379 (S_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: 204
Temperature: 1.300000
Total energy: -182.354195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.354195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.751860 (E_RNA)
where:
Base-Base interactions energy: -92.186
where: short stacking energy: -53.898
Base-Backbone interact. energy: 0.538
local terms energy: -101.104003
where:
bonds (distance) C4'-P energy: -26.758
bonds (distance) P-C4' energy: -35.691
flat angles C4'-P-C4' energy: -23.172
flat angles P-C4'-P energy: -17.483
tors. eta vs tors. theta energy: 2.001
Dist. restrs. and SS energy: 10.398 (S_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: 204
Temperature: 1.350000
Total energy: -137.182767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.182767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.407710 (E_RNA)
where:
Base-Base interactions energy: -63.280
where: short stacking energy: -28.521
Base-Backbone interact. energy: 0.048
local terms energy: -88.304220
where:
bonds (distance) C4'-P energy: -31.035
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -23.663
flat angles P-C4'-P energy: -16.588
tors. eta vs tors. theta energy: 10.641
Dist. restrs. and SS energy: 14.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 205
Temperature: 0.900000
Total energy: -534.872106 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.872106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.477653 (E_RNA)
where:
Base-Base interactions energy: -366.994
where: short stacking energy: -135.314
Base-Backbone interact. energy: -1.771
local terms energy: -178.712043
where:
bonds (distance) C4'-P energy: -33.910
bonds (distance) P-C4' energy: -35.390
flat angles C4'-P-C4' energy: -35.208
flat angles P-C4'-P energy: -28.791
tors. eta vs tors. theta energy: -45.413
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: 2, replica: 9
=====================================
Write number: 205
Temperature: 0.950000
Total energy: -502.273879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.273879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.626556 (E_RNA)
where:
Base-Base interactions energy: -342.396
where: short stacking energy: -153.460
Base-Backbone interact. energy: -1.658
local terms energy: -167.572463
where:
bonds (distance) C4'-P energy: -29.134
bonds (distance) P-C4' energy: -34.986
flat angles C4'-P-C4' energy: -36.123
flat angles P-C4'-P energy: -19.439
tors. eta vs tors. theta energy: -47.890
Dist. restrs. and SS energy: 9.353 (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: 4
=====================================
Write number: 205
Temperature: 1.000000
Total energy: -500.921567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.921567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.476854 (E_RNA)
where:
Base-Base interactions energy: -343.332
where: short stacking energy: -144.606
Base-Backbone interact. energy: 3.520
local terms energy: -171.664653
where:
bonds (distance) C4'-P energy: -32.744
bonds (distance) P-C4' energy: -35.463
flat angles C4'-P-C4' energy: -36.163
flat angles P-C4'-P energy: -21.665
tors. eta vs tors. theta energy: -45.630
Dist. restrs. and SS energy: 10.555 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 205
Temperature: 1.050000
Total energy: -417.320120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.320120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.358271 (E_RNA)
where:
Base-Base interactions energy: -270.612
where: short stacking energy: -128.518
Base-Backbone interact. energy: 1.289
local terms energy: -162.035661
where:
bonds (distance) C4'-P energy: -34.501
bonds (distance) P-C4' energy: -30.898
flat angles C4'-P-C4' energy: -35.576
flat angles P-C4'-P energy: -28.902
tors. eta vs tors. theta energy: -32.159
Dist. restrs. and SS energy: 14.038 (S_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: 205
Temperature: 1.100000
Total energy: -400.676361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.676361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.579523 (E_RNA)
where:
Base-Base interactions energy: -280.881
where: short stacking energy: -114.598
Base-Backbone interact. energy: -0.028
local terms energy: -132.670355
where:
bonds (distance) C4'-P energy: -33.188
bonds (distance) P-C4' energy: -27.230
flat angles C4'-P-C4' energy: -34.486
flat angles P-C4'-P energy: -16.481
tors. eta vs tors. theta energy: -21.286
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: 6, replica: 2
=====================================
Write number: 205
Temperature: 1.150000
Total energy: -320.609672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.609672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.938607 (E_RNA)
where:
Base-Base interactions energy: -197.806
where: short stacking energy: -108.324
Base-Backbone interact. energy: -2.113
local terms energy: -139.321686
where:
bonds (distance) C4'-P energy: -31.993
bonds (distance) P-C4' energy: -32.545
flat angles C4'-P-C4' energy: -33.662
flat angles P-C4'-P energy: -17.111
tors. eta vs tors. theta energy: -24.009
Dist. restrs. and SS energy: 18.329 (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: 8
=====================================
Write number: 205
Temperature: 1.200000
Total energy: -179.203043 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.203043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.657755 (E_RNA)
where:
Base-Base interactions energy: -78.179
where: short stacking energy: -46.742
Base-Backbone interact. energy: -1.467
local terms energy: -109.011861
where:
bonds (distance) C4'-P energy: -32.409
bonds (distance) P-C4' energy: -31.169
flat angles C4'-P-C4' energy: -29.699
flat angles P-C4'-P energy: -16.845
tors. eta vs tors. theta energy: 1.110
Dist. restrs. and SS energy: 9.455 (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: 7
=====================================
Write number: 205
Temperature: 1.250000
Total energy: -191.222561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.222561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.344750 (E_RNA)
where:
Base-Base interactions energy: -102.110
where: short stacking energy: -39.268
Base-Backbone interact. energy: -0.401
local terms energy: -96.834411
where:
bonds (distance) C4'-P energy: -23.463
bonds (distance) P-C4' energy: -30.435
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -15.927
tors. eta vs tors. theta energy: 3.028
Dist. restrs. and SS energy: 8.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 205
Temperature: 1.300000
Total energy: -179.162708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.162708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.227001 (E_RNA)
where:
Base-Base interactions energy: -91.603
where: short stacking energy: -43.100
Base-Backbone interact. energy: -1.614
local terms energy: -106.318395
where:
bonds (distance) C4'-P energy: -24.669
bonds (distance) P-C4' energy: -36.635
flat angles C4'-P-C4' energy: -25.369
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -0.653
Dist. restrs. and SS energy: 20.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 205
Temperature: 1.350000
Total energy: -144.580119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.580119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.598046 (E_RNA)
where:
Base-Base interactions energy: -79.114
where: short stacking energy: -52.049
Base-Backbone interact. energy: 0.112
local terms energy: -81.595870
where:
bonds (distance) C4'-P energy: -27.580
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -16.478
flat angles P-C4'-P energy: -6.793
tors. eta vs tors. theta energy: -0.736
Dist. restrs. and SS energy: 16.018 (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: 1
=====================================
Write number: 206
Temperature: 0.900000
Total energy: -537.960343 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.960343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.485391 (E_RNA)
where:
Base-Base interactions energy: -374.477
where: short stacking energy: -165.450
Base-Backbone interact. energy: -1.971
local terms energy: -175.037203
where:
bonds (distance) C4'-P energy: -34.476
bonds (distance) P-C4' energy: -34.242
flat angles C4'-P-C4' energy: -36.218
flat angles P-C4'-P energy: -22.403
tors. eta vs tors. theta energy: -47.699
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: 2, replica: 9
=====================================
Write number: 206
Temperature: 0.950000
Total energy: -498.992584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.992584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.065097 (E_RNA)
where:
Base-Base interactions energy: -346.508
where: short stacking energy: -146.849
Base-Backbone interact. energy: -0.024
local terms energy: -163.532687
where:
bonds (distance) C4'-P energy: -28.762
bonds (distance) P-C4' energy: -28.352
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -24.407
tors. eta vs tors. theta energy: -47.861
Dist. restrs. and SS energy: 11.073 (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: 4
=====================================
Write number: 206
Temperature: 1.000000
Total energy: -503.442253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.442253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.602910 (E_RNA)
where:
Base-Base interactions energy: -348.610
where: short stacking energy: -157.311
Base-Backbone interact. energy: -0.479
local terms energy: -167.514315
where:
bonds (distance) C4'-P energy: -31.723
bonds (distance) P-C4' energy: -23.588
flat angles C4'-P-C4' energy: -32.449
flat angles P-C4'-P energy: -28.914
tors. eta vs tors. theta energy: -50.840
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: 4, replica: 10
=====================================
Write number: 206
Temperature: 1.050000
Total energy: -453.403587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.403587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.869730 (E_RNA)
where:
Base-Base interactions energy: -313.558
where: short stacking energy: -115.999
Base-Backbone interact. energy: 0.089
local terms energy: -155.400520
where:
bonds (distance) C4'-P energy: -32.484
bonds (distance) P-C4' energy: -36.787
flat angles C4'-P-C4' energy: -35.500
flat angles P-C4'-P energy: -20.467
tors. eta vs tors. theta energy: -30.162
Dist. restrs. and SS energy: 15.466 (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: 3
=====================================
Write number: 206
Temperature: 1.100000
Total energy: -384.826185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.826185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.947973 (E_RNA)
where:
Base-Base interactions energy: -267.105
where: short stacking energy: -111.985
Base-Backbone interact. energy: 0.595
local terms energy: -132.437187
where:
bonds (distance) C4'-P energy: -28.430
bonds (distance) P-C4' energy: -23.914
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -14.987
tors. eta vs tors. theta energy: -32.731
Dist. restrs. and SS energy: 14.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 206
Temperature: 1.150000
Total energy: -261.483915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.483915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.469834 (E_RNA)
where:
Base-Base interactions energy: -158.283
where: short stacking energy: -68.041
Base-Backbone interact. energy: 0.458
local terms energy: -116.644495
where:
bonds (distance) C4'-P energy: -27.169
bonds (distance) P-C4' energy: -38.144
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -9.399
tors. eta vs tors. theta energy: -8.311
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: 7
=====================================
Write number: 206
Temperature: 1.200000
Total energy: -189.517889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.517889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.402280 (E_RNA)
where:
Base-Base interactions energy: -93.280
where: short stacking energy: -58.664
Base-Backbone interact. energy: -1.327
local terms energy: -105.795352
where:
bonds (distance) C4'-P energy: -31.372
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -24.186
flat angles P-C4'-P energy: -17.527
tors. eta vs tors. theta energy: -0.717
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: 8, replica: 8
=====================================
Write number: 206
Temperature: 1.250000
Total energy: -181.826601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.826601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.087271 (E_RNA)
where:
Base-Base interactions energy: -90.370
where: short stacking energy: -46.843
Base-Backbone interact. energy: -0.161
local terms energy: -105.937210
where:
bonds (distance) C4'-P energy: -24.464
bonds (distance) P-C4' energy: -27.802
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -3.700
Dist. restrs. and SS energy: 14.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.381 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 206
Temperature: 1.300000
Total energy: -150.837855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.837855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.138046 (E_RNA)
where:
Base-Base interactions energy: -67.441
where: short stacking energy: -50.311
Base-Backbone interact. energy: 0.120
local terms energy: -89.816907
where:
bonds (distance) C4'-P energy: -26.005
bonds (distance) P-C4' energy: -26.238
flat angles C4'-P-C4' energy: -23.298
flat angles P-C4'-P energy: -16.046
tors. eta vs tors. theta energy: 1.771
Dist. restrs. and SS energy: 6.300 (S_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: 206
Temperature: 1.350000
Total energy: -140.242095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.242095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.864814 (E_RNA)
where:
Base-Base interactions energy: -70.519
where: short stacking energy: -38.436
Base-Backbone interact. energy: 0.598
local terms energy: -86.943080
where:
bonds (distance) C4'-P energy: -24.120
bonds (distance) P-C4' energy: -32.675
flat angles C4'-P-C4' energy: -17.143
flat angles P-C4'-P energy: -15.208
tors. eta vs tors. theta energy: 2.203
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: 1, replica: 1
=====================================
Write number: 207
Temperature: 0.900000
Total energy: -538.245100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.245100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.871161 (E_RNA)
where:
Base-Base interactions energy: -381.904
where: short stacking energy: -152.078
Base-Backbone interact. energy: -0.302
local terms energy: -167.694150
where:
bonds (distance) C4'-P energy: -37.472
bonds (distance) P-C4' energy: -33.978
flat angles C4'-P-C4' energy: -30.669
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -43.250
Dist. restrs. and SS energy: 11.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 207
Temperature: 0.950000
Total energy: -524.138099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.138099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.246236 (E_RNA)
where:
Base-Base interactions energy: -353.809
where: short stacking energy: -145.937
Base-Backbone interact. energy: -1.344
local terms energy: -182.093615
where:
bonds (distance) C4'-P energy: -35.025
bonds (distance) P-C4' energy: -36.640
flat angles C4'-P-C4' energy: -36.081
flat angles P-C4'-P energy: -22.847
tors. eta vs tors. theta energy: -51.501
Dist. restrs. and SS energy: 13.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 207
Temperature: 1.000000
Total energy: -477.354440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.354440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.509198 (E_RNA)
where:
Base-Base interactions energy: -338.096
where: short stacking energy: -144.487
Base-Backbone interact. energy: 2.486
local terms energy: -154.330555
where:
bonds (distance) C4'-P energy: -33.544
bonds (distance) P-C4' energy: -27.733
flat angles C4'-P-C4' energy: -30.875
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -36.744
Dist. restrs. and SS energy: 12.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.431 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 207
Temperature: 1.050000
Total energy: -461.842658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.842658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.223942 (E_RNA)
where:
Base-Base interactions energy: -324.827
where: short stacking energy: -136.032
Base-Backbone interact. energy: -1.415
local terms energy: -154.982081
where:
bonds (distance) C4'-P energy: -27.411
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -35.944
flat angles P-C4'-P energy: -18.541
tors. eta vs tors. theta energy: -43.477
Dist. restrs. and SS energy: 19.381 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 207
Temperature: 1.100000
Total energy: -374.954255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.954255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.271535 (E_RNA)
where:
Base-Base interactions energy: -249.175
where: short stacking energy: -96.886
Base-Backbone interact. energy: -1.285
local terms energy: -139.811928
where:
bonds (distance) C4'-P energy: -25.662
bonds (distance) P-C4' energy: -32.241
flat angles C4'-P-C4' energy: -32.272
flat angles P-C4'-P energy: -25.039
tors. eta vs tors. theta energy: -24.598
Dist. restrs. and SS energy: 15.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 207
Temperature: 1.150000
Total energy: -302.553388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.553388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.450359 (E_RNA)
where:
Base-Base interactions energy: -183.555
where: short stacking energy: -88.859
Base-Backbone interact. energy: -0.730
local terms energy: -132.165159
where:
bonds (distance) C4'-P energy: -31.364
bonds (distance) P-C4' energy: -35.700
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -14.788
tors. eta vs tors. theta energy: -22.251
Dist. restrs. and SS energy: 13.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 207
Temperature: 1.200000
Total energy: -231.026247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.026247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.920842 (E_RNA)
where:
Base-Base interactions energy: -127.636
where: short stacking energy: -70.212
Base-Backbone interact. energy: -0.652
local terms energy: -116.632753
where:
bonds (distance) C4'-P energy: -29.566
bonds (distance) P-C4' energy: -26.833
flat angles C4'-P-C4' energy: -30.910
flat angles P-C4'-P energy: -13.859
tors. eta vs tors. theta energy: -15.465
Dist. restrs. and SS energy: 13.895 (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: 207
Temperature: 1.250000
Total energy: -214.881022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.881022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.649633 (E_RNA)
where:
Base-Base interactions energy: -109.805
where: short stacking energy: -60.823
Base-Backbone interact. energy: 4.913
local terms energy: -125.758104
where:
bonds (distance) C4'-P energy: -33.738
bonds (distance) P-C4' energy: -33.678
flat angles C4'-P-C4' energy: -22.661
flat angles P-C4'-P energy: -25.310
tors. eta vs tors. theta energy: -10.372
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: 9, replica: 8
=====================================
Write number: 207
Temperature: 1.300000
Total energy: -171.958811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.958811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.640729 (E_RNA)
where:
Base-Base interactions energy: -93.203
where: short stacking energy: -47.805
Base-Backbone interact. energy: -1.165
local terms energy: -99.272651
where:
bonds (distance) C4'-P energy: -34.483
bonds (distance) P-C4' energy: -24.390
flat angles C4'-P-C4' energy: -29.688
flat angles P-C4'-P energy: -15.303
tors. eta vs tors. theta energy: 4.592
Dist. restrs. and SS energy: 21.682 (S_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: 207
Temperature: 1.350000
Total energy: -126.502820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.502820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.648088 (E_RNA)
where:
Base-Base interactions energy: -60.283
where: short stacking energy: -33.288
Base-Backbone interact. energy: 0.211
local terms energy: -80.576511
where:
bonds (distance) C4'-P energy: -24.239
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -18.465
flat angles P-C4'-P energy: -17.370
tors. eta vs tors. theta energy: 10.815
Dist. restrs. and SS energy: 14.145 (S_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: 208
Temperature: 0.900000
Total energy: -521.362299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.362299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.065283 (E_RNA)
where:
Base-Base interactions energy: -376.893
where: short stacking energy: -147.586
Base-Backbone interact. energy: -2.147
local terms energy: -155.351281
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -27.216
flat angles C4'-P-C4' energy: -32.708
flat angles P-C4'-P energy: -22.015
tors. eta vs tors. theta energy: -42.416
Dist. restrs. and SS energy: 12.703 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 208
Temperature: 0.950000
Total energy: -510.242466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.242466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.457577 (E_RNA)
where:
Base-Base interactions energy: -344.193
where: short stacking energy: -146.589
Base-Backbone interact. energy: -1.527
local terms energy: -177.736862
where:
bonds (distance) C4'-P energy: -38.383
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -37.501
flat angles P-C4'-P energy: -22.331
tors. eta vs tors. theta energy: -45.282
Dist. restrs. and SS energy: 13.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 208
Temperature: 1.000000
Total energy: -483.327691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.327691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.276690 (E_RNA)
where:
Base-Base interactions energy: -329.775
where: short stacking energy: -138.128
Base-Backbone interact. energy: -2.286
local terms energy: -165.419493
where:
bonds (distance) C4'-P energy: -36.779
bonds (distance) P-C4' energy: -33.669
flat angles C4'-P-C4' energy: -32.704
flat angles P-C4'-P energy: -21.945
tors. eta vs tors. theta energy: -40.323
Dist. restrs. and SS energy: 13.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 208
Temperature: 1.050000
Total energy: -482.348211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.348211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.791929 (E_RNA)
where:
Base-Base interactions energy: -344.242
where: short stacking energy: -134.271
Base-Backbone interact. energy: -0.031
local terms energy: -155.518989
where:
bonds (distance) C4'-P energy: -24.780
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -36.742
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -40.835
Dist. restrs. and SS energy: 17.444 (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: 3
=====================================
Write number: 208
Temperature: 1.100000
Total energy: -429.996972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.996972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.889503 (E_RNA)
where:
Base-Base interactions energy: -287.359
where: short stacking energy: -115.934
Base-Backbone interact. energy: 0.170
local terms energy: -153.699967
where:
bonds (distance) C4'-P energy: -36.393
bonds (distance) P-C4' energy: -38.974
flat angles C4'-P-C4' energy: -26.910
flat angles P-C4'-P energy: -21.618
tors. eta vs tors. theta energy: -29.806
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: 6, replica: 2
=====================================
Write number: 208
Temperature: 1.150000
Total energy: -304.720240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.720240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.406386 (E_RNA)
where:
Base-Base interactions energy: -195.015
where: short stacking energy: -91.536
Base-Backbone interact. energy: -0.373
local terms energy: -117.018083
where:
bonds (distance) C4'-P energy: -24.879
bonds (distance) P-C4' energy: -28.694
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -11.101
tors. eta vs tors. theta energy: -20.349
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: 7, replica: 7
=====================================
Write number: 208
Temperature: 1.200000
Total energy: -250.342524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.342524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.670144 (E_RNA)
where:
Base-Base interactions energy: -143.271
where: short stacking energy: -57.336
Base-Backbone interact. energy: -0.631
local terms energy: -117.768528
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -31.927
flat angles C4'-P-C4' energy: -26.967
flat angles P-C4'-P energy: -18.604
tors. eta vs tors. theta energy: -7.732
Dist. restrs. and SS energy: 11.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 208
Temperature: 1.250000
Total energy: -161.585300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.585300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.133695 (E_RNA)
where:
Base-Base interactions energy: -80.754
where: short stacking energy: -58.394
Base-Backbone interact. energy: 0.188
local terms energy: -91.568120
where:
bonds (distance) C4'-P energy: -22.815
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -23.458
flat angles P-C4'-P energy: -16.630
tors. eta vs tors. theta energy: 3.244
Dist. restrs. and SS energy: 10.548 (S_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: -159.119849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.119849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.804156 (E_RNA)
where:
Base-Base interactions energy: -71.450
where: short stacking energy: -53.551
Base-Backbone interact. energy: -0.073
local terms energy: -100.281156
where:
bonds (distance) C4'-P energy: -27.747
bonds (distance) P-C4' energy: -22.619
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -14.278
tors. eta vs tors. theta energy: -5.581
Dist. restrs. and SS energy: 12.684 (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: 5
=====================================
Write number: 208
Temperature: 1.350000
Total energy: -143.951752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.951752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.620850 (E_RNA)
where:
Base-Base interactions energy: -68.703
where: short stacking energy: -44.441
Base-Backbone interact. energy: 1.575
local terms energy: -93.492905
where:
bonds (distance) C4'-P energy: -26.335
bonds (distance) P-C4' energy: -28.859
flat angles C4'-P-C4' energy: -27.147
flat angles P-C4'-P energy: -7.129
tors. eta vs tors. theta energy: -4.022
Dist. restrs. and SS energy: 16.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 209
Temperature: 0.900000
Total energy: -536.163192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.163192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.825711 (E_RNA)
where:
Base-Base interactions energy: -375.106
where: short stacking energy: -152.558
Base-Backbone interact. energy: -3.056
local terms energy: -170.664071
where:
bonds (distance) C4'-P energy: -26.134
bonds (distance) P-C4' energy: -31.416
flat angles C4'-P-C4' energy: -37.907
flat angles P-C4'-P energy: -27.971
tors. eta vs tors. theta energy: -47.236
Dist. restrs. and SS energy: 12.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 209
Temperature: 0.950000
Total energy: -509.706745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.706745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.346873 (E_RNA)
where:
Base-Base interactions energy: -366.463
where: short stacking energy: -147.748
Base-Backbone interact. energy: -0.918
local terms energy: -151.965606
where:
bonds (distance) C4'-P energy: -32.379
bonds (distance) P-C4' energy: -24.151
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -15.030
tors. eta vs tors. theta energy: -45.032
Dist. restrs. and SS energy: 9.640 (S_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: 209
Temperature: 1.000000
Total energy: -494.598453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.598453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.952624 (E_RNA)
where:
Base-Base interactions energy: -338.062
where: short stacking energy: -144.617
Base-Backbone interact. energy: -2.158
local terms energy: -172.732330
where:
bonds (distance) C4'-P energy: -35.807
bonds (distance) P-C4' energy: -31.410
flat angles C4'-P-C4' energy: -31.634
flat angles P-C4'-P energy: -26.682
tors. eta vs tors. theta energy: -47.200
Dist. restrs. and SS energy: 18.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 209
Temperature: 1.050000
Total energy: -451.657289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.657289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.256803 (E_RNA)
where:
Base-Base interactions energy: -327.682
where: short stacking energy: -128.116
Base-Backbone interact. energy: 1.569
local terms energy: -146.144295
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -28.507
flat angles C4'-P-C4' energy: -29.387
flat angles P-C4'-P energy: -23.754
tors. eta vs tors. theta energy: -35.535
Dist. restrs. and SS energy: 20.600 (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: 3
=====================================
Write number: 209
Temperature: 1.100000
Total energy: -412.293631 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.293631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.605084 (E_RNA)
where:
Base-Base interactions energy: -281.295
where: short stacking energy: -109.936
Base-Backbone interact. energy: 1.135
local terms energy: -143.445304
where:
bonds (distance) C4'-P energy: -27.782
bonds (distance) P-C4' energy: -31.697
flat angles C4'-P-C4' energy: -29.981
flat angles P-C4'-P energy: -23.304
tors. eta vs tors. theta energy: -30.681
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: 6, replica: 2
=====================================
Write number: 209
Temperature: 1.150000
Total energy: -325.518408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.518408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.839447 (E_RNA)
where:
Base-Base interactions energy: -207.955
where: short stacking energy: -113.129
Base-Backbone interact. energy: -0.483
local terms energy: -135.405448
where:
bonds (distance) C4'-P energy: -22.891
bonds (distance) P-C4' energy: -33.098
flat angles C4'-P-C4' energy: -31.745
flat angles P-C4'-P energy: -19.525
tors. eta vs tors. theta energy: -28.147
Dist. restrs. and SS energy: 18.321 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 209
Temperature: 1.200000
Total energy: -245.537271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.537271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.472310 (E_RNA)
where:
Base-Base interactions energy: -145.683
where: short stacking energy: -54.945
Base-Backbone interact. energy: -0.600
local terms energy: -113.189145
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -28.746
flat angles C4'-P-C4' energy: -29.258
flat angles P-C4'-P energy: -27.169
tors. eta vs tors. theta energy: -2.823
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: 8, replica: 8
=====================================
Write number: 209
Temperature: 1.250000
Total energy: -172.323455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.323455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.345173 (E_RNA)
where:
Base-Base interactions energy: -93.415
where: short stacking energy: -56.739
Base-Backbone interact. energy: 1.776
local terms energy: -92.312754
where:
bonds (distance) C4'-P energy: -21.680
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -23.964
flat angles P-C4'-P energy: -11.993
tors. eta vs tors. theta energy: -3.908
Dist. restrs. and SS energy: 11.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.607 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 209
Temperature: 1.300000
Total energy: -152.170701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.170701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.377910 (E_RNA)
where:
Base-Base interactions energy: -66.487
where: short stacking energy: -45.080
Base-Backbone interact. energy: -0.125
local terms energy: -103.765892
where:
bonds (distance) C4'-P energy: -30.498
bonds (distance) P-C4' energy: -30.959
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -12.487
tors. eta vs tors. theta energy: -0.086
Dist. restrs. and SS energy: 18.207 (S_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: 209
Temperature: 1.350000
Total energy: -159.808945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.808945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.758150 (E_RNA)
where:
Base-Base interactions energy: -95.159
where: short stacking energy: -49.016
Base-Backbone interact. energy: -1.579
local terms energy: -78.020553
where:
bonds (distance) C4'-P energy: -24.750
bonds (distance) P-C4' energy: -24.527
flat angles C4'-P-C4' energy: -21.295
flat angles P-C4'-P energy: -15.090
tors. eta vs tors. theta energy: 7.641
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: 1, replica: 4
=====================================
Write number: 210
Temperature: 0.900000
Total energy: -499.112823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.112823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.769923 (E_RNA)
where:
Base-Base interactions energy: -337.316
where: short stacking energy: -140.054
Base-Backbone interact. energy: -0.604
local terms energy: -171.850028
where:
bonds (distance) C4'-P energy: -34.760
bonds (distance) P-C4' energy: -38.554
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -22.974
tors. eta vs tors. theta energy: -42.991
Dist. restrs. and SS energy: 10.657 (S_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: 210
Temperature: 0.950000
Total energy: -517.290784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.290784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.348694 (E_RNA)
where:
Base-Base interactions energy: -366.367
where: short stacking energy: -141.193
Base-Backbone interact. energy: -2.071
local terms energy: -159.910784
where:
bonds (distance) C4'-P energy: -31.191
bonds (distance) P-C4' energy: -31.755
flat angles C4'-P-C4' energy: -32.813
flat angles P-C4'-P energy: -19.130
tors. eta vs tors. theta energy: -45.021
Dist. restrs. and SS energy: 11.058 (S_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: 210
Temperature: 1.000000
Total energy: -479.766112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.766112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.182453 (E_RNA)
where:
Base-Base interactions energy: -331.552
where: short stacking energy: -142.566
Base-Backbone interact. energy: 1.736
local terms energy: -161.366165
where:
bonds (distance) C4'-P energy: -28.878
bonds (distance) P-C4' energy: -29.665
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -23.783
tors. eta vs tors. theta energy: -45.964
Dist. restrs. and SS energy: 11.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 210
Temperature: 1.050000
Total energy: -423.380934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.380934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.435645 (E_RNA)
where:
Base-Base interactions energy: -298.146
where: short stacking energy: -114.551
Base-Backbone interact. energy: -1.130
local terms energy: -144.158859
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -33.068
flat angles C4'-P-C4' energy: -27.782
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -31.125
Dist. restrs. and SS energy: 20.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 210
Temperature: 1.100000
Total energy: -364.709052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.709052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.738052 (E_RNA)
where:
Base-Base interactions energy: -240.437
where: short stacking energy: -117.179
Base-Backbone interact. energy: -1.064
local terms energy: -138.237078
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -32.390
flat angles C4'-P-C4' energy: -32.075
flat angles P-C4'-P energy: -16.028
tors. eta vs tors. theta energy: -28.895
Dist. restrs. and SS energy: 15.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 210
Temperature: 1.150000
Total energy: -320.455613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.455613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.605230 (E_RNA)
where:
Base-Base interactions energy: -199.192
where: short stacking energy: -101.628
Base-Backbone interact. energy: -0.205
local terms energy: -139.207581
where:
bonds (distance) C4'-P energy: -27.237
bonds (distance) P-C4' energy: -37.538
flat angles C4'-P-C4' energy: -28.387
flat angles P-C4'-P energy: -19.322
tors. eta vs tors. theta energy: -26.724
Dist. restrs. and SS energy: 18.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 210
Temperature: 1.200000
Total energy: -232.503636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.503636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.399343 (E_RNA)
where:
Base-Base interactions energy: -121.652
where: short stacking energy: -58.758
Base-Backbone interact. energy: -1.671
local terms energy: -124.260954
where:
bonds (distance) C4'-P energy: -28.297
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -21.727
flat angles P-C4'-P energy: -22.294
tors. eta vs tors. theta energy: -16.855
Dist. restrs. and SS energy: 14.896 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.185 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 210
Temperature: 1.250000
Total energy: -219.521228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.521228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.019490 (E_RNA)
where:
Base-Base interactions energy: -120.767
where: short stacking energy: -50.269
Base-Backbone interact. energy: 0.325
local terms energy: -110.577572
where:
bonds (distance) C4'-P energy: -22.469
bonds (distance) P-C4' energy: -32.786
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -12.686
tors. eta vs tors. theta energy: -11.857
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: 210
Temperature: 1.300000
Total energy: -143.577923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.577923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.579610 (E_RNA)
where:
Base-Base interactions energy: -72.108
where: short stacking energy: -44.114
Base-Backbone interact. energy: 9.440
local terms energy: -94.911083
where:
bonds (distance) C4'-P energy: -31.027
bonds (distance) P-C4' energy: -29.218
flat angles C4'-P-C4' energy: -27.685
flat angles P-C4'-P energy: -16.250
tors. eta vs tors. theta energy: 9.269
Dist. restrs. and SS energy: 14.002 (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: 6
=====================================
Write number: 210
Temperature: 1.350000
Total energy: -135.269673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.269673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.265082 (E_RNA)
where:
Base-Base interactions energy: -68.542
where: short stacking energy: -40.471
Base-Backbone interact. energy: -0.321
local terms energy: -82.402032
where:
bonds (distance) C4'-P energy: -21.844
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -21.749
flat angles P-C4'-P energy: -7.724
tors. eta vs tors. theta energy: -4.584
Dist. restrs. and SS energy: 15.995 (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: 4
=====================================
Write number: 211
Temperature: 0.900000
Total energy: -515.520319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.520319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.927442 (E_RNA)
where:
Base-Base interactions energy: -358.528
where: short stacking energy: -157.537
Base-Backbone interact. energy: -0.806
local terms energy: -167.594178
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -26.971
flat angles C4'-P-C4' energy: -32.259
flat angles P-C4'-P energy: -28.287
tors. eta vs tors. theta energy: -49.464
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: 2, replica: 9
=====================================
Write number: 211
Temperature: 0.950000
Total energy: -494.113685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.113685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.029892 (E_RNA)
where:
Base-Base interactions energy: -336.568
where: short stacking energy: -144.186
Base-Backbone interact. energy: -0.126
local terms energy: -171.510444
where:
bonds (distance) C4'-P energy: -31.714
bonds (distance) P-C4' energy: -38.916
flat angles C4'-P-C4' energy: -35.171
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 13.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 211
Temperature: 1.000000
Total energy: -525.765185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.765185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.034170 (E_RNA)
where:
Base-Base interactions energy: -381.341
where: short stacking energy: -154.189
Base-Backbone interact. energy: -1.930
local terms energy: -155.763492
where:
bonds (distance) C4'-P energy: -27.276
bonds (distance) P-C4' energy: -26.522
flat angles C4'-P-C4' energy: -34.594
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -44.376
Dist. restrs. and SS energy: 13.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 211
Temperature: 1.050000
Total energy: -430.367188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.367188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.653708 (E_RNA)
where:
Base-Base interactions energy: -300.997
where: short stacking energy: -121.376
Base-Backbone interact. energy: -0.260
local terms energy: -143.396244
where:
bonds (distance) C4'-P energy: -31.428
bonds (distance) P-C4' energy: -30.072
flat angles C4'-P-C4' energy: -33.282
flat angles P-C4'-P energy: -18.054
tors. eta vs tors. theta energy: -30.560
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: 5, replica: 3
=====================================
Write number: 211
Temperature: 1.100000
Total energy: -370.297318 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.297318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.471468 (E_RNA)
where:
Base-Base interactions energy: -247.859
where: short stacking energy: -104.265
Base-Backbone interact. energy: -0.160
local terms energy: -135.452430
where:
bonds (distance) C4'-P energy: -26.270
bonds (distance) P-C4' energy: -32.784
flat angles C4'-P-C4' energy: -31.100
flat angles P-C4'-P energy: -16.567
tors. eta vs tors. theta energy: -28.732
Dist. restrs. and SS energy: 13.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 211
Temperature: 1.150000
Total energy: -279.803234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.803234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.398617 (E_RNA)
where:
Base-Base interactions energy: -188.120
where: short stacking energy: -93.612
Base-Backbone interact. energy: -0.924
local terms energy: -118.596138
where:
bonds (distance) C4'-P energy: -23.347
bonds (distance) P-C4' energy: -29.540
flat angles C4'-P-C4' energy: -31.746
flat angles P-C4'-P energy: -15.222
tors. eta vs tors. theta energy: -18.740
Dist. restrs. and SS energy: 26.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 211
Temperature: 1.200000
Total energy: -263.821322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.821322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.163392 (E_RNA)
where:
Base-Base interactions energy: -155.564
where: short stacking energy: -67.825
Base-Backbone interact. energy: -1.559
local terms energy: -123.040612
where:
bonds (distance) C4'-P energy: -34.545
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -20.564
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -17.480
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: 8, replica: 7
=====================================
Write number: 211
Temperature: 1.250000
Total energy: -222.878963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.878963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.345168 (E_RNA)
where:
Base-Base interactions energy: -132.828
where: short stacking energy: -72.843
Base-Backbone interact. energy: -1.450
local terms energy: -102.067483
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -25.422
flat angles C4'-P-C4' energy: -19.719
flat angles P-C4'-P energy: -16.190
tors. eta vs tors. theta energy: -12.061
Dist. restrs. and SS energy: 13.466 (S_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: 211
Temperature: 1.300000
Total energy: -171.193332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.193332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.436391 (E_RNA)
where:
Base-Base interactions energy: -87.374
where: short stacking energy: -50.718
Base-Backbone interact. energy: -2.091
local terms energy: -102.971766
where:
bonds (distance) C4'-P energy: -21.148
bonds (distance) P-C4' energy: -22.843
flat angles C4'-P-C4' energy: -32.031
flat angles P-C4'-P energy: -16.306
tors. eta vs tors. theta energy: -10.644
Dist. restrs. and SS energy: 21.243 (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: 6
=====================================
Write number: 211
Temperature: 1.350000
Total energy: -184.302293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.302293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.909344 (E_RNA)
where:
Base-Base interactions energy: -98.270
where: short stacking energy: -55.116
Base-Backbone interact. energy: -1.105
local terms energy: -98.618101
where:
bonds (distance) C4'-P energy: -29.362
bonds (distance) P-C4' energy: -24.625
flat angles C4'-P-C4' energy: -27.409
flat angles P-C4'-P energy: -14.400
tors. eta vs tors. theta energy: -2.822
Dist. restrs. and SS energy: 13.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.084 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 212
Temperature: 0.900000
Total energy: -508.870619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.870619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.632305 (E_RNA)
where:
Base-Base interactions energy: -358.899
where: short stacking energy: -149.693
Base-Backbone interact. energy: -0.156
local terms energy: -161.577108
where:
bonds (distance) C4'-P energy: -24.044
bonds (distance) P-C4' energy: -39.139
flat angles C4'-P-C4' energy: -34.417
flat angles P-C4'-P energy: -16.690
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 11.762 (S_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: 212
Temperature: 0.950000
Total energy: -518.852457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.852457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.857245 (E_RNA)
where:
Base-Base interactions energy: -365.069
where: short stacking energy: -159.349
Base-Backbone interact. energy: -0.663
local terms energy: -166.124690
where:
bonds (distance) C4'-P energy: -25.577
bonds (distance) P-C4' energy: -33.717
flat angles C4'-P-C4' energy: -36.469
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -50.668
Dist. restrs. and SS energy: 13.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 212
Temperature: 1.000000
Total energy: -494.630300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.630300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.941575 (E_RNA)
where:
Base-Base interactions energy: -346.796
where: short stacking energy: -135.490
Base-Backbone interact. energy: -0.627
local terms energy: -158.519115
where:
bonds (distance) C4'-P energy: -28.767
bonds (distance) P-C4' energy: -27.852
flat angles C4'-P-C4' energy: -37.742
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -42.905
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: 4, replica: 10
=====================================
Write number: 212
Temperature: 1.050000
Total energy: -428.362573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.362573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.206579 (E_RNA)
where:
Base-Base interactions energy: -298.493
where: short stacking energy: -112.717
Base-Backbone interact. energy: -0.686
local terms energy: -150.028047
where:
bonds (distance) C4'-P energy: -33.307
bonds (distance) P-C4' energy: -28.342
flat angles C4'-P-C4' energy: -36.745
flat angles P-C4'-P energy: -24.098
tors. eta vs tors. theta energy: -27.536
Dist. restrs. and SS energy: 20.844 (S_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: 212
Temperature: 1.100000
Total energy: -397.019078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.019078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.964744 (E_RNA)
where:
Base-Base interactions energy: -270.880
where: short stacking energy: -118.046
Base-Backbone interact. energy: -0.720
local terms energy: -139.365187
where:
bonds (distance) C4'-P energy: -26.702
bonds (distance) P-C4' energy: -33.132
flat angles C4'-P-C4' energy: -28.996
flat angles P-C4'-P energy: -18.021
tors. eta vs tors. theta energy: -32.515
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: 2
=====================================
Write number: 212
Temperature: 1.150000
Total energy: -326.459910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.459910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.738858 (E_RNA)
where:
Base-Base interactions energy: -206.945
where: short stacking energy: -108.703
Base-Backbone interact. energy: 0.082
local terms energy: -140.875828
where:
bonds (distance) C4'-P energy: -27.716
bonds (distance) P-C4' energy: -26.497
flat angles C4'-P-C4' energy: -38.144
flat angles P-C4'-P energy: -20.648
tors. eta vs tors. theta energy: -27.872
Dist. restrs. and SS energy: 21.279 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 212
Temperature: 1.200000
Total energy: -242.843808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.843808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.141512 (E_RNA)
where:
Base-Base interactions energy: -143.836
where: short stacking energy: -61.485
Base-Backbone interact. energy: -1.090
local terms energy: -114.215394
where:
bonds (distance) C4'-P energy: -27.258
bonds (distance) P-C4' energy: -22.424
flat angles C4'-P-C4' energy: -24.971
flat angles P-C4'-P energy: -25.106
tors. eta vs tors. theta energy: -14.457
Dist. restrs. and SS energy: 16.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 212
Temperature: 1.250000
Total energy: -249.346146 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.346146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.337322 (E_RNA)
where:
Base-Base interactions energy: -132.799
where: short stacking energy: -68.385
Base-Backbone interact. energy: 0.010
local terms energy: -127.548196
where:
bonds (distance) C4'-P energy: -32.499
bonds (distance) P-C4' energy: -36.913
flat angles C4'-P-C4' energy: -32.845
flat angles P-C4'-P energy: -10.947
tors. eta vs tors. theta energy: -14.343
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: 9, replica: 6
=====================================
Write number: 212
Temperature: 1.300000
Total energy: -224.599473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.599473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.249803 (E_RNA)
where:
Base-Base interactions energy: -122.733
where: short stacking energy: -56.508
Base-Backbone interact. energy: -0.822
local terms energy: -110.694586
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -33.560
flat angles C4'-P-C4' energy: -26.761
flat angles P-C4'-P energy: -17.112
tors. eta vs tors. theta energy: -3.741
Dist. restrs. and SS energy: 9.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 212
Temperature: 1.350000
Total energy: -147.672805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.672805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.111641 (E_RNA)
where:
Base-Base interactions energy: -82.613
where: short stacking energy: -41.545
Base-Backbone interact. energy: -0.502
local terms energy: -82.996639
where:
bonds (distance) C4'-P energy: -27.183
bonds (distance) P-C4' energy: -25.484
flat angles C4'-P-C4' energy: -25.904
flat angles P-C4'-P energy: -7.036
tors. eta vs tors. theta energy: 2.609
Dist. restrs. and SS energy: 18.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 213
Temperature: 0.900000
Total energy: -514.549992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.549992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.084379 (E_RNA)
where:
Base-Base interactions energy: -355.211
where: short stacking energy: -150.937
Base-Backbone interact. energy: -0.230
local terms energy: -173.643377
where:
bonds (distance) C4'-P energy: -30.005
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -37.463
flat angles P-C4'-P energy: -23.648
tors. eta vs tors. theta energy: -48.511
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: 2, replica: 1
=====================================
Write number: 213
Temperature: 0.950000
Total energy: -498.512745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.512745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.777370 (E_RNA)
where:
Base-Base interactions energy: -345.608
where: short stacking energy: -134.291
Base-Backbone interact. energy: -2.139
local terms energy: -163.029553
where:
bonds (distance) C4'-P energy: -28.282
bonds (distance) P-C4' energy: -39.890
flat angles C4'-P-C4' energy: -30.478
flat angles P-C4'-P energy: -25.013
tors. eta vs tors. theta energy: -39.368
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: 3, replica: 9
=====================================
Write number: 213
Temperature: 1.000000
Total energy: -535.146599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.146599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.240997 (E_RNA)
where:
Base-Base interactions energy: -373.362
where: short stacking energy: -146.777
Base-Backbone interact. energy: -1.105
local terms energy: -179.774330
where:
bonds (distance) C4'-P energy: -34.984
bonds (distance) P-C4' energy: -37.649
flat angles C4'-P-C4' energy: -36.242
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -49.870
Dist. restrs. and SS energy: 19.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 213
Temperature: 1.050000
Total energy: -416.256182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.256182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.363627 (E_RNA)
where:
Base-Base interactions energy: -281.802
where: short stacking energy: -118.867
Base-Backbone interact. energy: 0.210
local terms energy: -149.771193
where:
bonds (distance) C4'-P energy: -32.057
bonds (distance) P-C4' energy: -32.216
flat angles C4'-P-C4' energy: -34.211
flat angles P-C4'-P energy: -22.052
tors. eta vs tors. theta energy: -29.236
Dist. restrs. and SS energy: 15.107 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 213
Temperature: 1.100000
Total energy: -411.054024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.054024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.879433 (E_RNA)
where:
Base-Base interactions energy: -282.213
where: short stacking energy: -116.591
Base-Backbone interact. energy: -2.702
local terms energy: -145.964316
where:
bonds (distance) C4'-P energy: -29.329
bonds (distance) P-C4' energy: -29.785
flat angles C4'-P-C4' energy: -33.525
flat angles P-C4'-P energy: -19.338
tors. eta vs tors. theta energy: -33.987
Dist. restrs. and SS energy: 19.825 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 213
Temperature: 1.150000
Total energy: -314.357270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.357270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.860324 (E_RNA)
where:
Base-Base interactions energy: -195.423
where: short stacking energy: -98.953
Base-Backbone interact. energy: -0.355
local terms energy: -130.082682
where:
bonds (distance) C4'-P energy: -27.786
bonds (distance) P-C4' energy: -32.648
flat angles C4'-P-C4' energy: -34.599
flat angles P-C4'-P energy: -15.156
tors. eta vs tors. theta energy: -19.894
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: 7, replica: 7
=====================================
Write number: 213
Temperature: 1.200000
Total energy: -253.629530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.629530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.114590 (E_RNA)
where:
Base-Base interactions energy: -141.300
where: short stacking energy: -69.308
Base-Backbone interact. energy: -0.827
local terms energy: -122.987393
where:
bonds (distance) C4'-P energy: -34.314
bonds (distance) P-C4' energy: -32.387
flat angles C4'-P-C4' energy: -26.249
flat angles P-C4'-P energy: -17.936
tors. eta vs tors. theta energy: -12.101
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: 8, replica: 8
=====================================
Write number: 213
Temperature: 1.250000
Total energy: -223.499395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.499395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.271567 (E_RNA)
where:
Base-Base interactions energy: -146.871
where: short stacking energy: -76.568
Base-Backbone interact. energy: 0.937
local terms energy: -94.337401
where:
bonds (distance) C4'-P energy: -16.850
bonds (distance) P-C4' energy: -26.335
flat angles C4'-P-C4' energy: -24.642
flat angles P-C4'-P energy: -22.176
tors. eta vs tors. theta energy: -4.335
Dist. restrs. and SS energy: 16.772 (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: 6
=====================================
Write number: 213
Temperature: 1.300000
Total energy: -166.564797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.564797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.676915 (E_RNA)
where:
Base-Base interactions energy: -78.894
where: short stacking energy: -49.946
Base-Backbone interact. energy: -0.373
local terms energy: -106.409256
where:
bonds (distance) C4'-P energy: -27.400
bonds (distance) P-C4' energy: -30.067
flat angles C4'-P-C4' energy: -20.207
flat angles P-C4'-P energy: -18.761
tors. eta vs tors. theta energy: -9.975
Dist. restrs. and SS energy: 19.112 (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: 5
=====================================
Write number: 213
Temperature: 1.350000
Total energy: -130.411293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.411293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.974984 (E_RNA)
where:
Base-Base interactions energy: -47.256
where: short stacking energy: -25.005
Base-Backbone interact. energy: -0.050
local terms energy: -98.669102
where:
bonds (distance) C4'-P energy: -30.928
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -27.546
flat angles P-C4'-P energy: -9.391
tors. eta vs tors. theta energy: 2.825
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: 4
=====================================
Write number: 214
Temperature: 0.900000
Total energy: -541.348234 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.348234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.347188 (E_RNA)
where:
Base-Base interactions energy: -372.901
where: short stacking energy: -160.281
Base-Backbone interact. energy: -0.964
local terms energy: -179.482513
where:
bonds (distance) C4'-P energy: -34.390
bonds (distance) P-C4' energy: -36.633
flat angles C4'-P-C4' energy: -37.230
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -46.281
Dist. restrs. and SS energy: 11.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 214
Temperature: 0.950000
Total energy: -504.497472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.497472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.425121 (E_RNA)
where:
Base-Base interactions energy: -366.288
where: short stacking energy: -124.829
Base-Backbone interact. energy: 0.350
local terms energy: -152.716772
where:
bonds (distance) C4'-P energy: -29.530
bonds (distance) P-C4' energy: -30.874
flat angles C4'-P-C4' energy: -39.085
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -35.075
Dist. restrs. and SS energy: 11.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 214
Temperature: 1.000000
Total energy: -503.833613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.833613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.760649 (E_RNA)
where:
Base-Base interactions energy: -360.183
where: short stacking energy: -147.931
Base-Backbone interact. energy: -0.742
local terms energy: -164.835373
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -32.019
flat angles P-C4'-P energy: -20.960
tors. eta vs tors. theta energy: -49.811
Dist. restrs. and SS energy: 21.927 (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: 3
=====================================
Write number: 214
Temperature: 1.050000
Total energy: -410.276196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.276196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.824659 (E_RNA)
where:
Base-Base interactions energy: -284.686
where: short stacking energy: -112.486
Base-Backbone interact. energy: -0.244
local terms energy: -139.894258
where:
bonds (distance) C4'-P energy: -31.214
bonds (distance) P-C4' energy: -29.236
flat angles C4'-P-C4' energy: -28.929
flat angles P-C4'-P energy: -26.755
tors. eta vs tors. theta energy: -23.760
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: 10
=====================================
Write number: 214
Temperature: 1.100000
Total energy: -400.974377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.974377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.748667 (E_RNA)
where:
Base-Base interactions energy: -289.298
where: short stacking energy: -119.933
Base-Backbone interact. energy: -0.731
local terms energy: -126.719323
where:
bonds (distance) C4'-P energy: -25.624
bonds (distance) P-C4' energy: -25.439
flat angles C4'-P-C4' energy: -25.292
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -29.207
Dist. restrs. and SS energy: 15.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 214
Temperature: 1.150000
Total energy: -335.068207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.068207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.158897 (E_RNA)
where:
Base-Base interactions energy: -210.154
where: short stacking energy: -96.045
Base-Backbone interact. energy: 0.815
local terms energy: -134.820081
where:
bonds (distance) C4'-P energy: -34.243
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -27.848
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -27.073
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: 7
=====================================
Write number: 214
Temperature: 1.200000
Total energy: -245.950168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.950168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.972955 (E_RNA)
where:
Base-Base interactions energy: -126.484
where: short stacking energy: -74.030
Base-Backbone interact. energy: -0.316
local terms energy: -127.173049
where:
bonds (distance) C4'-P energy: -26.179
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -33.664
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: -15.283
Dist. restrs. and SS energy: 8.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 214
Temperature: 1.250000
Total energy: -219.535715 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.535715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.774558 (E_RNA)
where:
Base-Base interactions energy: -119.141
where: short stacking energy: -68.850
Base-Backbone interact. energy: -0.758
local terms energy: -118.876024
where:
bonds (distance) C4'-P energy: -35.472
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -21.851
flat angles P-C4'-P energy: -20.533
tors. eta vs tors. theta energy: -11.191
Dist. restrs. and SS energy: 19.239 (S_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: 214
Temperature: 1.300000
Total energy: -187.429884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.429884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.105515 (E_RNA)
where:
Base-Base interactions energy: -86.426
where: short stacking energy: -52.937
Base-Backbone interact. energy: 0.051
local terms energy: -115.730414
where:
bonds (distance) C4'-P energy: -29.626
bonds (distance) P-C4' energy: -29.733
flat angles C4'-P-C4' energy: -32.829
flat angles P-C4'-P energy: -23.067
tors. eta vs tors. theta energy: -0.476
Dist. restrs. and SS energy: 14.676 (S_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: 214
Temperature: 1.350000
Total energy: -146.370007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.370007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.526738 (E_RNA)
where:
Base-Base interactions energy: -79.819
where: short stacking energy: -39.705
Base-Backbone interact. energy: -0.152
local terms energy: -83.556150
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -15.659
flat angles C4'-P-C4' energy: -23.776
flat angles P-C4'-P energy: -21.269
tors. eta vs tors. theta energy: 3.967
Dist. restrs. and SS energy: 17.157 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 215
Temperature: 0.900000
Total energy: -530.366337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.366337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.354699 (E_RNA)
where:
Base-Base interactions energy: -370.019
where: short stacking energy: -163.307
Base-Backbone interact. energy: -0.975
local terms energy: -170.360298
where:
bonds (distance) C4'-P energy: -33.709
bonds (distance) P-C4' energy: -35.035
flat angles C4'-P-C4' energy: -31.847
flat angles P-C4'-P energy: -22.264
tors. eta vs tors. theta energy: -47.505
Dist. restrs. and SS energy: 10.988 (S_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: 215
Temperature: 0.950000
Total energy: -491.432541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.432541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.457351 (E_RNA)
where:
Base-Base interactions energy: -348.648
where: short stacking energy: -147.986
Base-Backbone interact. energy: -0.499
local terms energy: -162.310748
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -32.242
flat angles P-C4'-P energy: -29.322
tors. eta vs tors. theta energy: -40.619
Dist. restrs. and SS energy: 20.025 (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: 1
=====================================
Write number: 215
Temperature: 1.000000
Total energy: -502.515072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.515072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.869532 (E_RNA)
where:
Base-Base interactions energy: -358.123
where: short stacking energy: -134.359
Base-Backbone interact. energy: -2.913
local terms energy: -154.679600
where:
bonds (distance) C4'-P energy: -38.578
bonds (distance) P-C4' energy: -26.936
flat angles C4'-P-C4' energy: -28.899
flat angles P-C4'-P energy: -23.964
tors. eta vs tors. theta energy: -36.303
Dist. restrs. and SS energy: 11.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.846 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 215
Temperature: 1.050000
Total energy: -389.462923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.462923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.446621 (E_RNA)
where:
Base-Base interactions energy: -277.248
where: short stacking energy: -104.102
Base-Backbone interact. energy: 1.530
local terms energy: -128.728775
where:
bonds (distance) C4'-P energy: -32.703
bonds (distance) P-C4' energy: -29.327
flat angles C4'-P-C4' energy: -26.362
flat angles P-C4'-P energy: -18.694
tors. eta vs tors. theta energy: -21.642
Dist. restrs. and SS energy: 14.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 215
Temperature: 1.100000
Total energy: -421.504739 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.504739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.496745 (E_RNA)
where:
Base-Base interactions energy: -293.795
where: short stacking energy: -120.500
Base-Backbone interact. energy: -1.290
local terms energy: -140.411559
where:
bonds (distance) C4'-P energy: -27.034
bonds (distance) P-C4' energy: -30.198
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -32.435
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: 6, replica: 2
=====================================
Write number: 215
Temperature: 1.150000
Total energy: -316.533248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.533248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.825717 (E_RNA)
where:
Base-Base interactions energy: -196.775
where: short stacking energy: -99.279
Base-Backbone interact. energy: -0.229
local terms energy: -130.639748
where:
bonds (distance) C4'-P energy: -25.782
bonds (distance) P-C4' energy: -31.135
flat angles C4'-P-C4' energy: -29.061
flat angles P-C4'-P energy: -17.034
tors. eta vs tors. theta energy: -27.628
Dist. restrs. and SS energy: 9.292 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.818 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 215
Temperature: 1.200000
Total energy: -207.059774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.059774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.474771 (E_RNA)
where:
Base-Base interactions energy: -120.266
where: short stacking energy: -52.862
Base-Backbone interact. energy: -0.997
local terms energy: -97.211201
where:
bonds (distance) C4'-P energy: -26.629
bonds (distance) P-C4' energy: -30.388
flat angles C4'-P-C4' energy: -25.114
flat angles P-C4'-P energy: -16.865
tors. eta vs tors. theta energy: 1.785
Dist. restrs. and SS energy: 11.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 215
Temperature: 1.250000
Total energy: -254.652827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.652827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.110350 (E_RNA)
where:
Base-Base interactions energy: -171.362
where: short stacking energy: -70.954
Base-Backbone interact. energy: -0.656
local terms energy: -103.093076
where:
bonds (distance) C4'-P energy: -24.561
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -28.815
flat angles P-C4'-P energy: -17.028
tors. eta vs tors. theta energy: -6.211
Dist. restrs. and SS energy: 20.458 (S_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: 215
Temperature: 1.300000
Total energy: -201.043195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.043195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.025148 (E_RNA)
where:
Base-Base interactions energy: -96.955
where: short stacking energy: -54.956
Base-Backbone interact. energy: -0.794
local terms energy: -118.276191
where:
bonds (distance) C4'-P energy: -35.519
bonds (distance) P-C4' energy: -31.453
flat angles C4'-P-C4' energy: -24.873
flat angles P-C4'-P energy: -19.302
tors. eta vs tors. theta energy: -7.129
Dist. restrs. and SS energy: 14.982 (S_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: 215
Temperature: 1.350000
Total energy: -147.846967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.846967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.805580 (E_RNA)
where:
Base-Base interactions energy: -85.341
where: short stacking energy: -44.788
Base-Backbone interact. energy: -1.602
local terms energy: -75.862141
where:
bonds (distance) C4'-P energy: -16.388
bonds (distance) P-C4' energy: -24.281
flat angles C4'-P-C4' energy: -25.192
flat angles P-C4'-P energy: -14.480
tors. eta vs tors. theta energy: 4.479
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: 1, replica: 4
=====================================
Write number: 216
Temperature: 0.900000
Total energy: -551.305302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.305302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.749010 (E_RNA)
where:
Base-Base interactions energy: -389.470
where: short stacking energy: -162.302
Base-Backbone interact. energy: -1.194
local terms energy: -170.085042
where:
bonds (distance) C4'-P energy: -37.858
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -30.776
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -50.088
Dist. restrs. and SS energy: 9.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 216
Temperature: 0.950000
Total energy: -511.148708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.148708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.703460 (E_RNA)
where:
Base-Base interactions energy: -361.749
where: short stacking energy: -142.970
Base-Backbone interact. energy: 0.578
local terms energy: -160.532971
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -31.232
flat angles C4'-P-C4' energy: -35.338
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -39.494
Dist. restrs. and SS energy: 10.555 (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: 1
=====================================
Write number: 216
Temperature: 1.000000
Total energy: -491.919317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.919317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.777099 (E_RNA)
where:
Base-Base interactions energy: -354.203
where: short stacking energy: -132.288
Base-Backbone interact. energy: -2.911
local terms energy: -150.226706
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -33.654
flat angles C4'-P-C4' energy: -29.693
flat angles P-C4'-P energy: -18.121
tors. eta vs tors. theta energy: -39.473
Dist. restrs. and SS energy: 14.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 216
Temperature: 1.050000
Total energy: -421.998064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.998064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.474132 (E_RNA)
where:
Base-Base interactions energy: -286.946
where: short stacking energy: -108.498
Base-Backbone interact. energy: -0.333
local terms energy: -153.195230
where:
bonds (distance) C4'-P energy: -30.477
bonds (distance) P-C4' energy: -35.867
flat angles C4'-P-C4' energy: -30.652
flat angles P-C4'-P energy: -25.923
tors. eta vs tors. theta energy: -30.276
Dist. restrs. and SS energy: 18.476 (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: 3
=====================================
Write number: 216
Temperature: 1.100000
Total energy: -407.648760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.648760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.988997 (E_RNA)
where:
Base-Base interactions energy: -278.644
where: short stacking energy: -113.487
Base-Backbone interact. energy: -2.730
local terms energy: -140.753759
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -28.875
flat angles C4'-P-C4' energy: -36.968
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -29.708
Dist. restrs. and SS energy: 14.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 216
Temperature: 1.150000
Total energy: -328.171706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.171706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.953496 (E_RNA)
where:
Base-Base interactions energy: -216.182
where: short stacking energy: -102.566
Base-Backbone interact. energy: -1.664
local terms energy: -120.748377
where:
bonds (distance) C4'-P energy: -30.847
bonds (distance) P-C4' energy: -33.053
flat angles C4'-P-C4' energy: -23.598
flat angles P-C4'-P energy: -11.623
tors. eta vs tors. theta energy: -21.627
Dist. restrs. and SS energy: 8.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.641 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 216
Temperature: 1.200000
Total energy: -291.367329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.367329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.030167 (E_RNA)
where:
Base-Base interactions energy: -190.671
where: short stacking energy: -79.954
Base-Backbone interact. energy: -2.191
local terms energy: -114.167767
where:
bonds (distance) C4'-P energy: -26.198
bonds (distance) P-C4' energy: -26.769
flat angles C4'-P-C4' energy: -27.000
flat angles P-C4'-P energy: -22.668
tors. eta vs tors. theta energy: -11.533
Dist. restrs. and SS energy: 15.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 216
Temperature: 1.250000
Total energy: -198.035706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.035706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.197869 (E_RNA)
where:
Base-Base interactions energy: -109.383
where: short stacking energy: -63.568
Base-Backbone interact. energy: -0.888
local terms energy: -105.927067
where:
bonds (distance) C4'-P energy: -30.459
bonds (distance) P-C4' energy: -27.747
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -19.045
tors. eta vs tors. theta energy: -2.590
Dist. restrs. and SS energy: 18.162 (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: 216
Temperature: 1.300000
Total energy: -145.161763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.161763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.155772 (E_RNA)
where:
Base-Base interactions energy: -62.602
where: short stacking energy: -56.645
Base-Backbone interact. energy: -0.547
local terms energy: -97.006560
where:
bonds (distance) C4'-P energy: -23.460
bonds (distance) P-C4' energy: -29.023
flat angles C4'-P-C4' energy: -25.565
flat angles P-C4'-P energy: -19.317
tors. eta vs tors. theta energy: 0.358
Dist. restrs. and SS energy: 14.994 (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: 5
=====================================
Write number: 216
Temperature: 1.350000
Total energy: -140.520523 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.520523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.775953 (E_RNA)
where:
Base-Base interactions energy: -75.290
where: short stacking energy: -39.122
Base-Backbone interact. energy: -1.752
local terms energy: -86.733583
where:
bonds (distance) C4'-P energy: -24.341
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -26.289
flat angles P-C4'-P energy: -15.226
tors. eta vs tors. theta energy: 8.228
Dist. restrs. and SS energy: 23.255 (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: 4
=====================================
Write number: 217
Temperature: 0.900000
Total energy: -529.729821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.729821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.357790 (E_RNA)
where:
Base-Base interactions energy: -365.222
where: short stacking energy: -152.653
Base-Backbone interact. energy: -1.412
local terms energy: -175.724684
where:
bonds (distance) C4'-P energy: -36.383
bonds (distance) P-C4' energy: -33.621
flat angles C4'-P-C4' energy: -35.428
flat angles P-C4'-P energy: -20.244
tors. eta vs tors. theta energy: -50.049
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: 2, replica: 1
=====================================
Write number: 217
Temperature: 0.950000
Total energy: -520.508198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.508198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.454870 (E_RNA)
where:
Base-Base interactions energy: -355.710
where: short stacking energy: -147.405
Base-Backbone interact. energy: -1.647
local terms energy: -175.337993
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -37.535
flat angles C4'-P-C4' energy: -38.163
flat angles P-C4'-P energy: -25.435
tors. eta vs tors. theta energy: -44.925
Dist. restrs. and SS energy: 10.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.241 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 217
Temperature: 1.000000
Total energy: -491.893767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.893767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.988737 (E_RNA)
where:
Base-Base interactions energy: -340.378
where: short stacking energy: -134.922
Base-Backbone interact. energy: -2.105
local terms energy: -162.506246
where:
bonds (distance) C4'-P energy: -37.975
bonds (distance) P-C4' energy: -34.558
flat angles C4'-P-C4' energy: -28.439
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -42.074
Dist. restrs. and SS energy: 13.095 (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: 10
=====================================
Write number: 217
Temperature: 1.050000
Total energy: -442.921129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.921129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.664852 (E_RNA)
where:
Base-Base interactions energy: -319.565
where: short stacking energy: -139.820
Base-Backbone interact. energy: -0.855
local terms energy: -141.244416
where:
bonds (distance) C4'-P energy: -32.571
bonds (distance) P-C4' energy: -26.188
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -18.433
tors. eta vs tors. theta energy: -36.043
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: 5, replica: 3
=====================================
Write number: 217
Temperature: 1.100000
Total energy: -407.376250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.376250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.248729 (E_RNA)
where:
Base-Base interactions energy: -270.170
where: short stacking energy: -108.399
Base-Backbone interact. energy: -1.130
local terms energy: -160.948113
where:
bonds (distance) C4'-P energy: -32.022
bonds (distance) P-C4' energy: -37.250
flat angles C4'-P-C4' energy: -35.084
flat angles P-C4'-P energy: -18.597
tors. eta vs tors. theta energy: -37.995
Dist. restrs. and SS energy: 24.872 (S_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: 217
Temperature: 1.150000
Total energy: -330.218321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.218321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.993688 (E_RNA)
where:
Base-Base interactions energy: -220.150
where: short stacking energy: -86.331
Base-Backbone interact. energy: -0.089
local terms energy: -118.754753
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -31.890
flat angles C4'-P-C4' energy: -27.735
flat angles P-C4'-P energy: -13.942
tors. eta vs tors. theta energy: -16.459
Dist. restrs. and SS energy: 8.775 (S_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: 217
Temperature: 1.200000
Total energy: -306.684706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.684706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.954176 (E_RNA)
where:
Base-Base interactions energy: -212.429
where: short stacking energy: -96.319
Base-Backbone interact. energy: -0.085
local terms energy: -105.440034
where:
bonds (distance) C4'-P energy: -25.239
bonds (distance) P-C4' energy: -33.738
flat angles C4'-P-C4' energy: -20.527
flat angles P-C4'-P energy: -16.621
tors. eta vs tors. theta energy: -9.315
Dist. restrs. and SS energy: 11.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 217
Temperature: 1.250000
Total energy: -175.766493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.766493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.362962 (E_RNA)
where:
Base-Base interactions energy: -90.630
where: short stacking energy: -55.104
Base-Backbone interact. energy: 1.932
local terms energy: -97.664613
where:
bonds (distance) C4'-P energy: -36.288
bonds (distance) P-C4' energy: -31.822
flat angles C4'-P-C4' energy: -17.297
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: 3.762
Dist. restrs. and SS energy: 10.596 (S_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: 217
Temperature: 1.300000
Total energy: -152.726085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.726085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.748578 (E_RNA)
where:
Base-Base interactions energy: -56.916
where: short stacking energy: -30.800
Base-Backbone interact. energy: 2.156
local terms energy: -107.758512
where:
bonds (distance) C4'-P energy: -36.055
bonds (distance) P-C4' energy: -38.464
flat angles C4'-P-C4' energy: -21.547
flat angles P-C4'-P energy: -17.891
tors. eta vs tors. theta energy: 6.199
Dist. restrs. and SS energy: 9.022 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 217
Temperature: 1.350000
Total energy: -141.204546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.204546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.607902 (E_RNA)
where:
Base-Base interactions energy: -64.045
where: short stacking energy: -44.917
Base-Backbone interact. energy: 5.877
local terms energy: -94.440092
where:
bonds (distance) C4'-P energy: -28.928
bonds (distance) P-C4' energy: -23.837
flat angles C4'-P-C4' energy: -30.589
flat angles P-C4'-P energy: -13.956
tors. eta vs tors. theta energy: 2.869
Dist. restrs. and SS energy: 11.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 4
=====================================
Write number: 218
Temperature: 0.900000
Total energy: -553.972361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.972361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.448238 (E_RNA)
where:
Base-Base interactions energy: -398.399
where: short stacking energy: -164.795
Base-Backbone interact. energy: -0.574
local terms energy: -165.474619
where:
bonds (distance) C4'-P energy: -30.263
bonds (distance) P-C4' energy: -31.262
flat angles C4'-P-C4' energy: -31.846
flat angles P-C4'-P energy: -20.114
tors. eta vs tors. theta energy: -51.989
Dist. restrs. and SS energy: 10.476 (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: 218
Temperature: 0.950000
Total energy: -524.031823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.031823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.151728 (E_RNA)
where:
Base-Base interactions energy: -380.601
where: short stacking energy: -138.960
Base-Backbone interact. energy: -2.202
local terms energy: -155.548464
where:
bonds (distance) C4'-P energy: -35.936
bonds (distance) P-C4' energy: -24.808
flat angles C4'-P-C4' energy: -28.283
flat angles P-C4'-P energy: -22.711
tors. eta vs tors. theta energy: -43.810
Dist. restrs. and SS energy: 13.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 218
Temperature: 1.000000
Total energy: -492.091017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.091017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.922986 (E_RNA)
where:
Base-Base interactions energy: -349.395
where: short stacking energy: -140.709
Base-Backbone interact. energy: -0.503
local terms energy: -157.025581
where:
bonds (distance) C4'-P energy: -32.281
bonds (distance) P-C4' energy: -30.376
flat angles C4'-P-C4' energy: -35.364
flat angles P-C4'-P energy: -13.282
tors. eta vs tors. theta energy: -45.723
Dist. restrs. and SS energy: 14.832 (S_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: 218
Temperature: 1.050000
Total energy: -434.742690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.742690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.270759 (E_RNA)
where:
Base-Base interactions energy: -308.778
where: short stacking energy: -123.930
Base-Backbone interact. energy: -0.488
local terms energy: -146.004557
where:
bonds (distance) C4'-P energy: -29.288
bonds (distance) P-C4' energy: -28.462
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -20.988
tors. eta vs tors. theta energy: -32.836
Dist. restrs. and SS energy: 20.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 218
Temperature: 1.100000
Total energy: -403.468175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.468175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.680803 (E_RNA)
where:
Base-Base interactions energy: -282.564
where: short stacking energy: -124.481
Base-Backbone interact. energy: -1.333
local terms energy: -135.784004
where:
bonds (distance) C4'-P energy: -24.576
bonds (distance) P-C4' energy: -28.725
flat angles C4'-P-C4' energy: -30.650
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -33.355
Dist. restrs. and SS energy: 16.213 (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: 2
=====================================
Write number: 218
Temperature: 1.150000
Total energy: -353.109659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.109659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.499965 (E_RNA)
where:
Base-Base interactions energy: -228.411
where: short stacking energy: -87.651
Base-Backbone interact. energy: -1.608
local terms energy: -142.480731
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -39.633
flat angles C4'-P-C4' energy: -31.614
flat angles P-C4'-P energy: -14.537
tors. eta vs tors. theta energy: -25.728
Dist. restrs. and SS energy: 19.390 (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: 8
=====================================
Write number: 218
Temperature: 1.200000
Total energy: -298.798345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.798345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.385653 (E_RNA)
where:
Base-Base interactions energy: -205.703
where: short stacking energy: -95.488
Base-Backbone interact. energy: 3.247
local terms energy: -112.929241
where:
bonds (distance) C4'-P energy: -26.798
bonds (distance) P-C4' energy: -34.138
flat angles C4'-P-C4' energy: -23.459
flat angles P-C4'-P energy: -6.936
tors. eta vs tors. theta energy: -21.598
Dist. restrs. and SS energy: 16.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 218
Temperature: 1.250000
Total energy: -162.523210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.523210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.011052 (E_RNA)
where:
Base-Base interactions energy: -67.900
where: short stacking energy: -59.439
Base-Backbone interact. energy: -0.562
local terms energy: -108.549386
where:
bonds (distance) C4'-P energy: -22.268
bonds (distance) P-C4' energy: -26.865
flat angles C4'-P-C4' energy: -30.780
flat angles P-C4'-P energy: -20.490
tors. eta vs tors. theta energy: -8.146
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: 9, replica: 5
=====================================
Write number: 218
Temperature: 1.300000
Total energy: -162.801120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.801120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.392222 (E_RNA)
where:
Base-Base interactions energy: -75.098
where: short stacking energy: -45.076
Base-Backbone interact. energy: -0.957
local terms energy: -106.337506
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -20.752
flat angles P-C4'-P energy: -15.620
tors. eta vs tors. theta energy: -9.933
Dist. restrs. and SS energy: 19.591 (S_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: 218
Temperature: 1.350000
Total energy: -144.167492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.167492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.486049 (E_RNA)
where:
Base-Base interactions energy: -65.664
where: short stacking energy: -33.406
Base-Backbone interact. energy: 1.759
local terms energy: -97.580436
where:
bonds (distance) C4'-P energy: -31.348
bonds (distance) P-C4' energy: -32.840
flat angles C4'-P-C4' energy: -19.721
flat angles P-C4'-P energy: -14.411
tors. eta vs tors. theta energy: 0.739
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: 1, replica: 4
=====================================
Write number: 219
Temperature: 0.900000
Total energy: -542.715686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.715686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.035575 (E_RNA)
where:
Base-Base interactions energy: -368.480
where: short stacking energy: -161.031
Base-Backbone interact. energy: -1.427
local terms energy: -183.128238
where:
bonds (distance) C4'-P energy: -29.355
bonds (distance) P-C4' energy: -35.529
flat angles C4'-P-C4' energy: -39.593
flat angles P-C4'-P energy: -26.412
tors. eta vs tors. theta energy: -52.240
Dist. restrs. and SS energy: 10.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 219
Temperature: 0.950000
Total energy: -503.123330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.123330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.815419 (E_RNA)
where:
Base-Base interactions energy: -354.159
where: short stacking energy: -157.597
Base-Backbone interact. energy: -2.090
local terms energy: -167.567088
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -32.640
flat angles C4'-P-C4' energy: -36.705
flat angles P-C4'-P energy: -22.217
tors. eta vs tors. theta energy: -45.215
Dist. restrs. and SS energy: 20.692 (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: 219
Temperature: 1.000000
Total energy: -501.743414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.743414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.384130 (E_RNA)
where:
Base-Base interactions energy: -351.980
where: short stacking energy: -122.361
Base-Backbone interact. energy: -2.668
local terms energy: -165.015862
where:
bonds (distance) C4'-P energy: -29.255
bonds (distance) P-C4' energy: -32.230
flat angles C4'-P-C4' energy: -37.904
flat angles P-C4'-P energy: -21.112
tors. eta vs tors. theta energy: -44.515
Dist. restrs. and SS energy: 14.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.280 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 219
Temperature: 1.050000
Total energy: -426.997008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.997008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.818152 (E_RNA)
where:
Base-Base interactions energy: -297.107
where: short stacking energy: -120.021
Base-Backbone interact. energy: -1.871
local terms energy: -141.840573
where:
bonds (distance) C4'-P energy: -25.035
bonds (distance) P-C4' energy: -38.333
flat angles C4'-P-C4' energy: -30.327
flat angles P-C4'-P energy: -20.691
tors. eta vs tors. theta energy: -27.454
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: 3
=====================================
Write number: 219
Temperature: 1.100000
Total energy: -394.001290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.001290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.489947 (E_RNA)
where:
Base-Base interactions energy: -281.907
where: short stacking energy: -116.459
Base-Backbone interact. energy: -0.025
local terms energy: -129.557831
where:
bonds (distance) C4'-P energy: -18.853
bonds (distance) P-C4' energy: -28.633
flat angles C4'-P-C4' energy: -31.905
flat angles P-C4'-P energy: -22.353
tors. eta vs tors. theta energy: -27.815
Dist. restrs. and SS energy: 17.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 219
Temperature: 1.150000
Total energy: -335.729482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.729482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.728071 (E_RNA)
where:
Base-Base interactions energy: -228.796
where: short stacking energy: -101.844
Base-Backbone interact. energy: 2.092
local terms energy: -127.023638
where:
bonds (distance) C4'-P energy: -22.916
bonds (distance) P-C4' energy: -33.973
flat angles C4'-P-C4' energy: -25.214
flat angles P-C4'-P energy: -15.327
tors. eta vs tors. theta energy: -29.594
Dist. restrs. and SS energy: 17.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 219
Temperature: 1.200000
Total energy: -325.880584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.880584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.841446 (E_RNA)
where:
Base-Base interactions energy: -217.815
where: short stacking energy: -99.828
Base-Backbone interact. energy: -1.592
local terms energy: -118.434338
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -25.044
flat angles C4'-P-C4' energy: -22.978
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: -27.001
Dist. restrs. and SS energy: 11.961 (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: 5
=====================================
Write number: 219
Temperature: 1.250000
Total energy: -160.824687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.824687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.985272 (E_RNA)
where:
Base-Base interactions energy: -83.522
where: short stacking energy: -39.186
Base-Backbone interact. energy: 0.572
local terms energy: -97.035493
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -27.374
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -9.765
tors. eta vs tors. theta energy: 2.493
Dist. restrs. and SS energy: 19.161 (S_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: 219
Temperature: 1.300000
Total energy: -163.941532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.941532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.115603 (E_RNA)
where:
Base-Base interactions energy: -59.572
where: short stacking energy: -46.735
Base-Backbone interact. energy: -0.600
local terms energy: -115.942900
where:
bonds (distance) C4'-P energy: -32.135
bonds (distance) P-C4' energy: -32.930
flat angles C4'-P-C4' energy: -27.419
flat angles P-C4'-P energy: -15.712
tors. eta vs tors. theta energy: -7.747
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: 10, replica: 6
=====================================
Write number: 219
Temperature: 1.350000
Total energy: -127.786289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.786289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.204915 (E_RNA)
where:
Base-Base interactions energy: -58.579
where: short stacking energy: -32.521
Base-Backbone interact. energy: -0.900
local terms energy: -79.726376
where:
bonds (distance) C4'-P energy: -24.365
bonds (distance) P-C4' energy: -26.356
flat angles C4'-P-C4' energy: -20.014
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: 6.722
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: 1, replica: 9
=====================================
Write number: 220
Temperature: 0.900000
Total energy: -531.192153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.192153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.465875 (E_RNA)
where:
Base-Base interactions energy: -369.766
where: short stacking energy: -149.078
Base-Backbone interact. energy: -0.947
local terms energy: -176.753362
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -37.058
flat angles C4'-P-C4' energy: -36.586
flat angles P-C4'-P energy: -24.185
tors. eta vs tors. theta energy: -49.084
Dist. restrs. and SS energy: 16.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 220
Temperature: 0.950000
Total energy: -531.304767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.304767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.427483 (E_RNA)
where:
Base-Base interactions energy: -365.094
where: short stacking energy: -151.687
Base-Backbone interact. energy: 0.441
local terms energy: -175.774494
where:
bonds (distance) C4'-P energy: -31.508
bonds (distance) P-C4' energy: -36.931
flat angles C4'-P-C4' energy: -37.613
flat angles P-C4'-P energy: -19.350
tors. eta vs tors. theta energy: -50.373
Dist. restrs. and SS energy: 9.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 220
Temperature: 1.000000
Total energy: -526.665064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.665064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.149859 (E_RNA)
where:
Base-Base interactions energy: -361.858
where: short stacking energy: -163.525
Base-Backbone interact. energy: 3.977
local terms energy: -182.438116
where:
bonds (distance) C4'-P energy: -30.183
bonds (distance) P-C4' energy: -35.660
flat angles C4'-P-C4' energy: -38.153
flat angles P-C4'-P energy: -29.046
tors. eta vs tors. theta energy: -49.395
Dist. restrs. and SS energy: 13.485 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 220
Temperature: 1.050000
Total energy: -429.463766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.463766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.175152 (E_RNA)
where:
Base-Base interactions energy: -296.499
where: short stacking energy: -128.059
Base-Backbone interact. energy: -1.503
local terms energy: -148.172884
where:
bonds (distance) C4'-P energy: -31.545
bonds (distance) P-C4' energy: -26.316
flat angles C4'-P-C4' energy: -36.915
flat angles P-C4'-P energy: -19.645
tors. eta vs tors. theta energy: -33.751
Dist. restrs. and SS energy: 16.711 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 220
Temperature: 1.100000
Total energy: -361.144232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.144232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.809338 (E_RNA)
where:
Base-Base interactions energy: -240.023
where: short stacking energy: -106.276
Base-Backbone interact. energy: -0.802
local terms energy: -138.984668
where:
bonds (distance) C4'-P energy: -28.010
bonds (distance) P-C4' energy: -35.876
flat angles C4'-P-C4' energy: -33.181
flat angles P-C4'-P energy: -14.255
tors. eta vs tors. theta energy: -27.662
Dist. restrs. and SS energy: 18.665 (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: 3
=====================================
Write number: 220
Temperature: 1.150000
Total energy: -368.665371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.665371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.522320 (E_RNA)
where:
Base-Base interactions energy: -254.336
where: short stacking energy: -100.646
Base-Backbone interact. energy: -1.012
local terms energy: -127.174474
where:
bonds (distance) C4'-P energy: -32.592
bonds (distance) P-C4' energy: -21.163
flat angles C4'-P-C4' energy: -25.466
flat angles P-C4'-P energy: -17.123
tors. eta vs tors. theta energy: -30.830
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: 7, replica: 8
=====================================
Write number: 220
Temperature: 1.200000
Total energy: -268.675402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.675402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.892395 (E_RNA)
where:
Base-Base interactions energy: -177.988
where: short stacking energy: -60.422
Base-Backbone interact. energy: -1.080
local terms energy: -96.824996
where:
bonds (distance) C4'-P energy: -29.924
bonds (distance) P-C4' energy: -25.016
flat angles C4'-P-C4' energy: -25.298
flat angles P-C4'-P energy: -7.470
tors. eta vs tors. theta energy: -9.118
Dist. restrs. and SS energy: 7.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 220
Temperature: 1.250000
Total energy: -189.319545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.319545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.882778 (E_RNA)
where:
Base-Base interactions energy: -100.485
where: short stacking energy: -52.741
Base-Backbone interact. energy: -1.036
local terms energy: -97.361668
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -28.880
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -12.131
tors. eta vs tors. theta energy: -3.631
Dist. restrs. and SS energy: 9.563 (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: 7
=====================================
Write number: 220
Temperature: 1.300000
Total energy: -133.913114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.913114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.587091 (E_RNA)
where:
Base-Base interactions energy: -71.171
where: short stacking energy: -40.811
Base-Backbone interact. energy: -0.283
local terms energy: -86.133175
where:
bonds (distance) C4'-P energy: -22.879
bonds (distance) P-C4' energy: -33.667
flat angles C4'-P-C4' energy: -27.420
flat angles P-C4'-P energy: -7.794
tors. eta vs tors. theta energy: 5.627
Dist. restrs. and SS energy: 23.674 (S_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: 220
Temperature: 1.350000
Total energy: -139.320257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.320257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.608188 (E_RNA)
where:
Base-Base interactions energy: -50.056
where: short stacking energy: -40.847
Base-Backbone interact. energy: 1.942
local terms energy: -103.494495
where:
bonds (distance) C4'-P energy: -26.483
bonds (distance) P-C4' energy: -32.764
flat angles C4'-P-C4' energy: -24.060
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -6.380
Dist. restrs. and SS energy: 12.288 (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: 9
=====================================
Write number: 221
Temperature: 0.900000
Total energy: -526.288410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.288410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.163996 (E_RNA)
where:
Base-Base interactions energy: -385.057
where: short stacking energy: -169.492
Base-Backbone interact. energy: -0.208
local terms energy: -158.899510
where:
bonds (distance) C4'-P energy: -23.972
bonds (distance) P-C4' energy: -31.044
flat angles C4'-P-C4' energy: -30.551
flat angles P-C4'-P energy: -23.462
tors. eta vs tors. theta energy: -49.871
Dist. restrs. and SS energy: 17.876 (S_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: 221
Temperature: 0.950000
Total energy: -523.726895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.726895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.604354 (E_RNA)
where:
Base-Base interactions energy: -369.475
where: short stacking energy: -129.817
Base-Backbone interact. energy: -0.064
local terms energy: -167.065706
where:
bonds (distance) C4'-P energy: -38.499
bonds (distance) P-C4' energy: -34.943
flat angles C4'-P-C4' energy: -29.183
flat angles P-C4'-P energy: -23.994
tors. eta vs tors. theta energy: -40.446
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: 3, replica: 4
=====================================
Write number: 221
Temperature: 1.000000
Total energy: -505.134603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.134603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.950103 (E_RNA)
where:
Base-Base interactions energy: -352.341
where: short stacking energy: -141.642
Base-Backbone interact. energy: -0.833
local terms energy: -163.775613
where:
bonds (distance) C4'-P energy: -25.232
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -36.841
flat angles P-C4'-P energy: -19.132
tors. eta vs tors. theta energy: -49.204
Dist. restrs. and SS energy: 11.815 (S_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: 221
Temperature: 1.050000
Total energy: -428.449035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.449035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.615201 (E_RNA)
where:
Base-Base interactions energy: -291.526
where: short stacking energy: -119.170
Base-Backbone interact. energy: 0.146
local terms energy: -153.235320
where:
bonds (distance) C4'-P energy: -33.424
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -34.161
flat angles P-C4'-P energy: -23.594
tors. eta vs tors. theta energy: -32.523
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: 5, replica: 2
=====================================
Write number: 221
Temperature: 1.100000
Total energy: -369.023297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.023297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.754331 (E_RNA)
where:
Base-Base interactions energy: -257.148
where: short stacking energy: -114.610
Base-Backbone interact. energy: -0.607
local terms energy: -129.999708
where:
bonds (distance) C4'-P energy: -24.864
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -29.284
flat angles P-C4'-P energy: -16.783
tors. eta vs tors. theta energy: -30.516
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: 6, replica: 3
=====================================
Write number: 221
Temperature: 1.150000
Total energy: -403.064666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.064666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.553713 (E_RNA)
where:
Base-Base interactions energy: -285.179
where: short stacking energy: -112.441
Base-Backbone interact. energy: -0.254
local terms energy: -136.120133
where:
bonds (distance) C4'-P energy: -22.972
bonds (distance) P-C4' energy: -33.225
flat angles C4'-P-C4' energy: -28.227
flat angles P-C4'-P energy: -15.615
tors. eta vs tors. theta energy: -36.081
Dist. restrs. and SS energy: 18.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 221
Temperature: 1.200000
Total energy: -259.212215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.212215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.253035 (E_RNA)
where:
Base-Base interactions energy: -178.533
where: short stacking energy: -89.896
Base-Backbone interact. energy: 0.866
local terms energy: -107.585545
where:
bonds (distance) C4'-P energy: -26.292
bonds (distance) P-C4' energy: -30.641
flat angles C4'-P-C4' energy: -25.322
flat angles P-C4'-P energy: -9.381
tors. eta vs tors. theta energy: -15.949
Dist. restrs. and SS energy: 26.041 (S_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: 221
Temperature: 1.250000
Total energy: -159.036194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.036194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.962316 (E_RNA)
where:
Base-Base interactions energy: -71.459
where: short stacking energy: -43.057
Base-Backbone interact. energy: 0.090
local terms energy: -107.594139
where:
bonds (distance) C4'-P energy: -30.870
bonds (distance) P-C4' energy: -33.359
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -14.719
tors. eta vs tors. theta energy: 3.799
Dist. restrs. and SS energy: 19.926 (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: 7
=====================================
Write number: 221
Temperature: 1.300000
Total energy: -141.327960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.327960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.296032 (E_RNA)
where:
Base-Base interactions energy: -73.935
where: short stacking energy: -64.849
Base-Backbone interact. energy: -0.524
local terms energy: -86.054479
where:
bonds (distance) C4'-P energy: -19.559
bonds (distance) P-C4' energy: -28.616
flat angles C4'-P-C4' energy: -29.949
flat angles P-C4'-P energy: -13.434
tors. eta vs tors. theta energy: 5.504
Dist. restrs. and SS energy: 17.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.218 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 221
Temperature: 1.350000
Total energy: -154.466448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.466448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.333039 (E_RNA)
where:
Base-Base interactions energy: -58.914
where: short stacking energy: -44.760
Base-Backbone interact. energy: 0.136
local terms energy: -107.555237
where:
bonds (distance) C4'-P energy: -29.192
bonds (distance) P-C4' energy: -30.877
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -16.099
tors. eta vs tors. theta energy: -2.976
Dist. restrs. and SS energy: 11.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 222
Temperature: 0.900000
Total energy: -530.455679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.455679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.728980 (E_RNA)
where:
Base-Base interactions energy: -383.164
where: short stacking energy: -153.465
Base-Backbone interact. energy: -2.823
local terms energy: -156.741698
where:
bonds (distance) C4'-P energy: -28.624
bonds (distance) P-C4' energy: -24.451
flat angles C4'-P-C4' energy: -39.177
flat angles P-C4'-P energy: -16.912
tors. eta vs tors. theta energy: -47.578
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: 2, replica: 9
=====================================
Write number: 222
Temperature: 0.950000
Total energy: -501.535712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.535712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.841240 (E_RNA)
where:
Base-Base interactions energy: -349.312
where: short stacking energy: -159.073
Base-Backbone interact. energy: -0.407
local terms energy: -169.121899
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -30.798
flat angles C4'-P-C4' energy: -32.524
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -54.494
Dist. restrs. and SS energy: 17.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 222
Temperature: 1.000000
Total energy: -431.224539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.224539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.397941 (E_RNA)
where:
Base-Base interactions energy: -294.713
where: short stacking energy: -128.891
Base-Backbone interact. energy: -0.541
local terms energy: -150.144124
where:
bonds (distance) C4'-P energy: -29.203
bonds (distance) P-C4' energy: -30.269
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -23.405
tors. eta vs tors. theta energy: -35.723
Dist. restrs. and SS energy: 14.173 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 222
Temperature: 1.050000
Total energy: -469.549888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.549888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.686749 (E_RNA)
where:
Base-Base interactions energy: -338.444
where: short stacking energy: -139.957
Base-Backbone interact. energy: 2.476
local terms energy: -150.718670
where:
bonds (distance) C4'-P energy: -25.393
bonds (distance) P-C4' energy: -24.532
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -24.460
tors. eta vs tors. theta energy: -43.691
Dist. restrs. and SS energy: 17.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 222
Temperature: 1.100000
Total energy: -405.619951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.619951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.916050 (E_RNA)
where:
Base-Base interactions energy: -289.972
where: short stacking energy: -125.347
Base-Backbone interact. energy: -2.154
local terms energy: -132.789271
where:
bonds (distance) C4'-P energy: -27.807
bonds (distance) P-C4' energy: -26.724
flat angles C4'-P-C4' energy: -26.132
flat angles P-C4'-P energy: -21.871
tors. eta vs tors. theta energy: -30.255
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: 6, replica: 2
=====================================
Write number: 222
Temperature: 1.150000
Total energy: -406.093602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.093602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.713796 (E_RNA)
where:
Base-Base interactions energy: -258.473
where: short stacking energy: -122.469
Base-Backbone interact. energy: -1.254
local terms energy: -162.986687
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -40.565
flat angles C4'-P-C4' energy: -32.116
flat angles P-C4'-P energy: -21.628
tors. eta vs tors. theta energy: -40.542
Dist. restrs. and SS energy: 16.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 222
Temperature: 1.200000
Total energy: -249.565622 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.565622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.480431 (E_RNA)
where:
Base-Base interactions energy: -139.309
where: short stacking energy: -72.226
Base-Backbone interact. energy: -2.956
local terms energy: -121.215586
where:
bonds (distance) C4'-P energy: -30.943
bonds (distance) P-C4' energy: -30.372
flat angles C4'-P-C4' energy: -24.982
flat angles P-C4'-P energy: -20.252
tors. eta vs tors. theta energy: -14.666
Dist. restrs. and SS energy: 13.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 222
Temperature: 1.250000
Total energy: -187.355493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.355493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.106169 (E_RNA)
where:
Base-Base interactions energy: -99.386
where: short stacking energy: -48.486
Base-Backbone interact. energy: -1.394
local terms energy: -101.325832
where:
bonds (distance) C4'-P energy: -30.280
bonds (distance) P-C4' energy: -22.812
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -18.666
tors. eta vs tors. theta energy: 2.880
Dist. restrs. and SS energy: 14.751 (S_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: 222
Temperature: 1.300000
Total energy: -180.444470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.444470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.219204 (E_RNA)
where:
Base-Base interactions energy: -82.727
where: short stacking energy: -52.851
Base-Backbone interact. energy: -0.288
local terms energy: -110.203666
where:
bonds (distance) C4'-P energy: -34.092
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -25.011
flat angles P-C4'-P energy: -16.100
tors. eta vs tors. theta energy: -8.449
Dist. restrs. and SS energy: 12.775 (S_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: 222
Temperature: 1.350000
Total energy: -156.417325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.417325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.930836 (E_RNA)
where:
Base-Base interactions energy: -75.517
where: short stacking energy: -42.446
Base-Backbone interact. energy: -2.955
local terms energy: -94.458644
where:
bonds (distance) C4'-P energy: -30.067
bonds (distance) P-C4' energy: -28.540
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -17.110
tors. eta vs tors. theta energy: 3.024
Dist. restrs. and SS energy: 16.514 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 223
Temperature: 0.900000
Total energy: -531.569816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.569816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.716347 (E_RNA)
where:
Base-Base interactions energy: -370.026
where: short stacking energy: -150.258
Base-Backbone interact. energy: -0.706
local terms energy: -171.215889
where:
bonds (distance) C4'-P energy: -35.143
bonds (distance) P-C4' energy: -30.132
flat angles C4'-P-C4' energy: -37.172
flat angles P-C4'-P energy: -23.354
tors. eta vs tors. theta energy: -45.415
Dist. restrs. and SS energy: 10.147 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 223
Temperature: 0.950000
Total energy: -502.075665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.075665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.146768 (E_RNA)
where:
Base-Base interactions energy: -357.548
where: short stacking energy: -148.116
Base-Backbone interact. energy: -0.301
local terms energy: -161.297415
where:
bonds (distance) C4'-P energy: -31.055
bonds (distance) P-C4' energy: -36.784
flat angles C4'-P-C4' energy: -28.519
flat angles P-C4'-P energy: -15.141
tors. eta vs tors. theta energy: -49.798
Dist. restrs. and SS energy: 17.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 223
Temperature: 1.000000
Total energy: -457.808071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.808071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.328362 (E_RNA)
where:
Base-Base interactions energy: -314.987
where: short stacking energy: -124.361
Base-Backbone interact. energy: -0.055
local terms energy: -155.286392
where:
bonds (distance) C4'-P energy: -33.297
bonds (distance) P-C4' energy: -28.916
flat angles C4'-P-C4' energy: -34.607
flat angles P-C4'-P energy: -21.440
tors. eta vs tors. theta energy: -37.027
Dist. restrs. and SS energy: 12.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 223
Temperature: 1.050000
Total energy: -480.583236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.583236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.624185 (E_RNA)
where:
Base-Base interactions energy: -342.963
where: short stacking energy: -138.266
Base-Backbone interact. energy: -0.636
local terms energy: -154.025223
where:
bonds (distance) C4'-P energy: -30.932
bonds (distance) P-C4' energy: -29.404
flat angles C4'-P-C4' energy: -32.440
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -42.616
Dist. restrs. and SS energy: 17.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 223
Temperature: 1.100000
Total energy: -410.429978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.429978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.830266 (E_RNA)
where:
Base-Base interactions energy: -283.661
where: short stacking energy: -125.375
Base-Backbone interact. energy: -0.615
local terms energy: -143.553671
where:
bonds (distance) C4'-P energy: -27.556
bonds (distance) P-C4' energy: -30.669
flat angles C4'-P-C4' energy: -34.505
flat angles P-C4'-P energy: -11.782
tors. eta vs tors. theta energy: -39.042
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: 6, replica: 2
=====================================
Write number: 223
Temperature: 1.150000
Total energy: -402.454686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.454686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.178786 (E_RNA)
where:
Base-Base interactions energy: -275.713
where: short stacking energy: -119.557
Base-Backbone interact. energy: 1.067
local terms energy: -141.532074
where:
bonds (distance) C4'-P energy: -32.073
bonds (distance) P-C4' energy: -35.773
flat angles C4'-P-C4' energy: -28.415
flat angles P-C4'-P energy: -14.571
tors. eta vs tors. theta energy: -30.700
Dist. restrs. and SS energy: 13.724 (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: 8
=====================================
Write number: 223
Temperature: 1.200000
Total energy: -237.744127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.744127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.310323 (E_RNA)
where:
Base-Base interactions energy: -148.619
where: short stacking energy: -60.194
Base-Backbone interact. energy: -0.692
local terms energy: -104.338044
where:
bonds (distance) C4'-P energy: -34.779
bonds (distance) P-C4' energy: -30.305
flat angles C4'-P-C4' energy: -29.101
flat angles P-C4'-P energy: -5.640
tors. eta vs tors. theta energy: -4.512
Dist. restrs. and SS energy: 15.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 223
Temperature: 1.250000
Total energy: -189.208763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.208763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.467584 (E_RNA)
where:
Base-Base interactions energy: -101.367
where: short stacking energy: -50.803
Base-Backbone interact. energy: -1.638
local terms energy: -100.463391
where:
bonds (distance) C4'-P energy: -29.207
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -13.833
flat angles P-C4'-P energy: -19.303
tors. eta vs tors. theta energy: -10.215
Dist. restrs. and SS energy: 14.259 (S_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: 223
Temperature: 1.300000
Total energy: -163.880940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.880940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.340391 (E_RNA)
where:
Base-Base interactions energy: -77.644
where: short stacking energy: -45.763
Base-Backbone interact. energy: -0.434
local terms energy: -98.262308
where:
bonds (distance) C4'-P energy: -29.353
bonds (distance) P-C4' energy: -36.645
flat angles C4'-P-C4' energy: -22.864
flat angles P-C4'-P energy: -8.471
tors. eta vs tors. theta energy: -0.929
Dist. restrs. and SS energy: 12.459 (S_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: 223
Temperature: 1.350000
Total energy: -162.222753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.222753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.584547 (E_RNA)
where:
Base-Base interactions energy: -77.830
where: short stacking energy: -42.620
Base-Backbone interact. energy: -0.834
local terms energy: -95.920418
where:
bonds (distance) C4'-P energy: -25.298
bonds (distance) P-C4' energy: -31.255
flat angles C4'-P-C4' energy: -31.883
flat angles P-C4'-P energy: -12.767
tors. eta vs tors. theta energy: 5.282
Dist. restrs. and SS energy: 12.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 1, replica: 1
=====================================
Write number: 224
Temperature: 0.900000
Total energy: -527.912690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.912690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.358359 (E_RNA)
where:
Base-Base interactions energy: -370.081
where: short stacking energy: -140.457
Base-Backbone interact. energy: -2.624
local terms energy: -168.653026
where:
bonds (distance) C4'-P energy: -28.359
bonds (distance) P-C4' energy: -32.003
flat angles C4'-P-C4' energy: -36.144
flat angles P-C4'-P energy: -23.828
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 13.446 (S_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: 224
Temperature: 0.950000
Total energy: -502.803451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.803451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.077010 (E_RNA)
where:
Base-Base interactions energy: -353.776
where: short stacking energy: -147.520
Base-Backbone interact. energy: 0.712
local terms energy: -168.012824
where:
bonds (distance) C4'-P energy: -29.246
bonds (distance) P-C4' energy: -30.996
flat angles C4'-P-C4' energy: -34.838
flat angles P-C4'-P energy: -23.780
tors. eta vs tors. theta energy: -49.152
Dist. restrs. and SS energy: 18.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 224
Temperature: 1.000000
Total energy: -479.908591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.908591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.231384 (E_RNA)
where:
Base-Base interactions energy: -331.694
where: short stacking energy: -138.990
Base-Backbone interact. energy: 0.121
local terms energy: -165.658917
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -26.389
flat angles C4'-P-C4' energy: -34.225
flat angles P-C4'-P energy: -24.532
tors. eta vs tors. theta energy: -48.025
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: 4, replica: 10
=====================================
Write number: 224
Temperature: 1.050000
Total energy: -429.647485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.647485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.685303 (E_RNA)
where:
Base-Base interactions energy: -309.302
where: short stacking energy: -119.154
Base-Backbone interact. energy: -0.888
local terms energy: -134.495444
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -32.616
flat angles C4'-P-C4' energy: -34.098
flat angles P-C4'-P energy: -9.362
tors. eta vs tors. theta energy: -29.312
Dist. restrs. and SS energy: 15.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 224
Temperature: 1.100000
Total energy: -360.255919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.255919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.066610 (E_RNA)
where:
Base-Base interactions energy: -243.384
where: short stacking energy: -108.817
Base-Backbone interact. energy: -0.929
local terms energy: -138.754103
where:
bonds (distance) C4'-P energy: -25.416
bonds (distance) P-C4' energy: -34.131
flat angles C4'-P-C4' energy: -37.178
flat angles P-C4'-P energy: -11.887
tors. eta vs tors. theta energy: -30.142
Dist. restrs. and SS energy: 22.811 (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: 3
=====================================
Write number: 224
Temperature: 1.150000
Total energy: -355.588885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.588885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.293260 (E_RNA)
where:
Base-Base interactions energy: -237.167
where: short stacking energy: -89.905
Base-Backbone interact. energy: -1.497
local terms energy: -134.628624
where:
bonds (distance) C4'-P energy: -25.400
bonds (distance) P-C4' energy: -30.694
flat angles C4'-P-C4' energy: -31.619
flat angles P-C4'-P energy: -21.911
tors. eta vs tors. theta energy: -25.005
Dist. restrs. and SS energy: 17.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 224
Temperature: 1.200000
Total energy: -250.290481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.290481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.380408 (E_RNA)
where:
Base-Base interactions energy: -148.501
where: short stacking energy: -71.047
Base-Backbone interact. energy: 3.266
local terms energy: -122.271675
where:
bonds (distance) C4'-P energy: -30.748
bonds (distance) P-C4' energy: -31.930
flat angles C4'-P-C4' energy: -32.979
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -7.224
Dist. restrs. and SS energy: 16.090 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.126 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 224
Temperature: 1.250000
Total energy: -185.171005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.171005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.273210 (E_RNA)
where:
Base-Base interactions energy: -94.411
where: short stacking energy: -47.043
Base-Backbone interact. energy: -1.196
local terms energy: -100.141362
where:
bonds (distance) C4'-P energy: -28.734
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -23.580
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -0.361
Dist. restrs. and SS energy: 10.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 224
Temperature: 1.300000
Total energy: -167.366060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.366060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.050836 (E_RNA)
where:
Base-Base interactions energy: -79.964
where: short stacking energy: -48.129
Base-Backbone interact. energy: -0.122
local terms energy: -104.964821
where:
bonds (distance) C4'-P energy: -36.239
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -23.028
flat angles P-C4'-P energy: -19.512
tors. eta vs tors. theta energy: -0.578
Dist. restrs. and SS energy: 17.685 (S_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: 224
Temperature: 1.350000
Total energy: -118.863074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -118.863074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.918659 (E_RNA)
where:
Base-Base interactions energy: -38.802
where: short stacking energy: -33.387
Base-Backbone interact. energy: 1.630
local terms energy: -93.746853
where:
bonds (distance) C4'-P energy: -25.973
bonds (distance) P-C4' energy: -33.531
flat angles C4'-P-C4' energy: -26.756
flat angles P-C4'-P energy: -14.332
tors. eta vs tors. theta energy: 6.844
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)
out arg RESULTS//1/VP23-8290ad72_01
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 225
Temperature: 0.900000
Total energy: -545.823753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.823753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.713479 (E_RNA)
where:
Base-Base interactions energy: -387.365
where: short stacking energy: -152.573
Base-Backbone interact. energy: -1.434
local terms energy: -169.697622
where:
bonds (distance) C4'-P energy: -36.798
bonds (distance) P-C4' energy: -30.399
flat angles C4'-P-C4' energy: -29.903
flat angles P-C4'-P energy: -23.877
tors. eta vs tors. theta energy: -48.721
Dist. restrs. and SS energy: 11.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 225
Temperature: 0.950000
Total energy: -509.629653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.629653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.512655 (E_RNA)
where:
Base-Base interactions energy: -355.638
where: short stacking energy: -126.053
Base-Backbone interact. energy: -1.143
local terms energy: -172.078133
where:
bonds (distance) C4'-P energy: -31.332
bonds (distance) P-C4' energy: -34.098
flat angles C4'-P-C4' energy: -34.966
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -49.368
Dist. restrs. and SS energy: 17.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 225
Temperature: 1.000000
Total energy: -490.847945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.847945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.507140 (E_RNA)
where:
Base-Base interactions energy: -337.402
where: short stacking energy: -152.371
Base-Backbone interact. energy: 0.237
local terms energy: -168.538229
where:
bonds (distance) C4'-P energy: -25.951
bonds (distance) P-C4' energy: -32.250
flat angles C4'-P-C4' energy: -31.532
flat angles P-C4'-P energy: -25.746
tors. eta vs tors. theta energy: -53.059
Dist. restrs. and SS energy: 13.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.196 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 225
Temperature: 1.050000
Total energy: -417.309887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.309887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.060525 (E_RNA)
where:
Base-Base interactions energy: -295.136
where: short stacking energy: -114.987
Base-Backbone interact. energy: 1.017
local terms energy: -137.940979
where:
bonds (distance) C4'-P energy: -31.677
bonds (distance) P-C4' energy: -31.067
flat angles C4'-P-C4' energy: -28.291
flat angles P-C4'-P energy: -16.534
tors. eta vs tors. theta energy: -30.373
Dist. restrs. and SS energy: 14.751 (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: 2
=====================================
Write number: 225
Temperature: 1.100000
Total energy: -365.566765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.566765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.630421 (E_RNA)
where:
Base-Base interactions energy: -232.421
where: short stacking energy: -105.592
Base-Backbone interact. energy: -1.409
local terms energy: -146.799965
where:
bonds (distance) C4'-P energy: -33.027
bonds (distance) P-C4' energy: -25.455
flat angles C4'-P-C4' energy: -36.448
flat angles P-C4'-P energy: -26.105
tors. eta vs tors. theta energy: -25.765
Dist. restrs. and SS energy: 15.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 225
Temperature: 1.150000
Total energy: -354.136797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.136797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.297791 (E_RNA)
where:
Base-Base interactions energy: -229.841
where: short stacking energy: -99.204
Base-Backbone interact. energy: -0.398
local terms energy: -138.058869
where:
bonds (distance) C4'-P energy: -27.461
bonds (distance) P-C4' energy: -35.419
flat angles C4'-P-C4' energy: -24.008
flat angles P-C4'-P energy: -22.473
tors. eta vs tors. theta energy: -28.698
Dist. restrs. and SS energy: 14.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 225
Temperature: 1.200000
Total energy: -265.115477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.115477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.743851 (E_RNA)
where:
Base-Base interactions energy: -167.062
where: short stacking energy: -74.072
Base-Backbone interact. energy: -0.603
local terms energy: -115.078505
where:
bonds (distance) C4'-P energy: -29.484
bonds (distance) P-C4' energy: -22.700
flat angles C4'-P-C4' energy: -29.463
flat angles P-C4'-P energy: -21.129
tors. eta vs tors. theta energy: -12.303
Dist. restrs. and SS energy: 17.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 225
Temperature: 1.250000
Total energy: -206.574784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.574784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.558717 (E_RNA)
where:
Base-Base interactions energy: -120.447
where: short stacking energy: -64.543
Base-Backbone interact. energy: -0.664
local terms energy: -102.447407
where:
bonds (distance) C4'-P energy: -28.634
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -18.382
flat angles P-C4'-P energy: -15.095
tors. eta vs tors. theta energy: -11.122
Dist. restrs. and SS energy: 16.984 (S_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: 225
Temperature: 1.300000
Total energy: -149.403372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.403372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.013277 (E_RNA)
where:
Base-Base interactions energy: -78.956
where: short stacking energy: -55.686
Base-Backbone interact. energy: -1.486
local terms energy: -80.571246
where:
bonds (distance) C4'-P energy: -23.655
bonds (distance) P-C4' energy: -32.747
flat angles C4'-P-C4' energy: -18.331
flat angles P-C4'-P energy: -7.649
tors. eta vs tors. theta energy: 1.811
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: 7
=====================================
Write number: 225
Temperature: 1.350000
Total energy: -128.469219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -128.469219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -141.036313 (E_RNA)
where:
Base-Base interactions energy: -49.928
where: short stacking energy: -40.172
Base-Backbone interact. energy: 0.315
local terms energy: -91.423631
where:
bonds (distance) C4'-P energy: -28.328
bonds (distance) P-C4' energy: -21.808
flat angles C4'-P-C4' energy: -29.384
flat angles P-C4'-P energy: -12.621
tors. eta vs tors. theta energy: 0.717
Dist. restrs. and SS energy: 12.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 226
Temperature: 0.900000
Total energy: -531.835135 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.835135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.174475 (E_RNA)
where:
Base-Base interactions energy: -377.503
where: short stacking energy: -160.377
Base-Backbone interact. energy: -2.963
local terms energy: -163.708510
where:
bonds (distance) C4'-P energy: -31.525
bonds (distance) P-C4' energy: -33.441
flat angles C4'-P-C4' energy: -32.678
flat angles P-C4'-P energy: -20.563
tors. eta vs tors. theta energy: -45.501
Dist. restrs. and SS energy: 12.339 (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: 4
=====================================
Write number: 226
Temperature: 0.950000
Total energy: -501.224498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.224498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.555101 (E_RNA)
where:
Base-Base interactions energy: -354.250
where: short stacking energy: -144.632
Base-Backbone interact. energy: -1.392
local terms energy: -160.913620
where:
bonds (distance) C4'-P energy: -27.628
bonds (distance) P-C4' energy: -28.148
flat angles C4'-P-C4' energy: -34.832
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -47.738
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: 3, replica: 10
=====================================
Write number: 226
Temperature: 1.000000
Total energy: -430.119394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.119394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.020632 (E_RNA)
where:
Base-Base interactions energy: -293.245
where: short stacking energy: -119.643
Base-Backbone interact. energy: -1.859
local terms energy: -151.916321
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -38.345
flat angles C4'-P-C4' energy: -24.017
flat angles P-C4'-P energy: -25.054
tors. eta vs tors. theta energy: -31.962
Dist. restrs. and SS energy: 16.901 (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: 9
=====================================
Write number: 226
Temperature: 1.050000
Total energy: -469.120133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.120133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.430352 (E_RNA)
where:
Base-Base interactions energy: -337.569
where: short stacking energy: -133.423
Base-Backbone interact. energy: 1.339
local terms energy: -149.721040
where:
bonds (distance) C4'-P energy: -19.665
bonds (distance) P-C4' energy: -25.343
flat angles C4'-P-C4' energy: -35.336
flat angles P-C4'-P energy: -26.667
tors. eta vs tors. theta energy: -42.710
Dist. restrs. and SS energy: 15.310 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.521 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 226
Temperature: 1.100000
Total energy: -389.022011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.022011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.979405 (E_RNA)
where:
Base-Base interactions energy: -263.097
where: short stacking energy: -119.292
Base-Backbone interact. energy: -2.203
local terms energy: -137.679055
where:
bonds (distance) C4'-P energy: -29.691
bonds (distance) P-C4' energy: -26.402
flat angles C4'-P-C4' energy: -31.277
flat angles P-C4'-P energy: -26.707
tors. eta vs tors. theta energy: -23.603
Dist. restrs. and SS energy: 13.957 (S_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: 226
Temperature: 1.150000
Total energy: -316.019421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.019421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.777661 (E_RNA)
where:
Base-Base interactions energy: -194.452
where: short stacking energy: -98.117
Base-Backbone interact. energy: -1.884
local terms energy: -140.441360
where:
bonds (distance) C4'-P energy: -29.118
bonds (distance) P-C4' energy: -30.022
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -22.496
tors. eta vs tors. theta energy: -25.318
Dist. restrs. and SS energy: 20.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 226
Temperature: 1.200000
Total energy: -249.021493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.021493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.127832 (E_RNA)
where:
Base-Base interactions energy: -170.415
where: short stacking energy: -65.975
Base-Backbone interact. energy: -1.375
local terms energy: -90.338380
where:
bonds (distance) C4'-P energy: -29.912
bonds (distance) P-C4' energy: -22.979
flat angles C4'-P-C4' energy: -19.165
flat angles P-C4'-P energy: -10.413
tors. eta vs tors. theta energy: -7.868
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: 8, replica: 5
=====================================
Write number: 226
Temperature: 1.250000
Total energy: -185.833650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.833650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.201209 (E_RNA)
where:
Base-Base interactions energy: -112.100
where: short stacking energy: -66.033
Base-Backbone interact. energy: -0.001
local terms energy: -88.099577
where:
bonds (distance) C4'-P energy: -28.981
bonds (distance) P-C4' energy: -24.148
flat angles C4'-P-C4' energy: -21.932
flat angles P-C4'-P energy: -15.523
tors. eta vs tors. theta energy: 2.484
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: 9, replica: 7
=====================================
Write number: 226
Temperature: 1.300000
Total energy: -166.184710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.184710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.455311 (E_RNA)
where:
Base-Base interactions energy: -94.250
where: short stacking energy: -44.910
Base-Backbone interact. energy: 0.181
local terms energy: -86.386789
where:
bonds (distance) C4'-P energy: -19.990
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -20.634
flat angles P-C4'-P energy: -11.390
tors. eta vs tors. theta energy: -2.553
Dist. restrs. and SS energy: 14.271 (S_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: 226
Temperature: 1.350000
Total energy: -131.706681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.706681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.376117 (E_RNA)
where:
Base-Base interactions energy: -52.560
where: short stacking energy: -36.659
Base-Backbone interact. energy: -1.822
local terms energy: -95.994653
where:
bonds (distance) C4'-P energy: -28.492
bonds (distance) P-C4' energy: -33.154
flat angles C4'-P-C4' energy: -27.445
flat angles P-C4'-P energy: -11.947
tors. eta vs tors. theta energy: 5.045
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 227
Temperature: 0.900000
Total energy: -533.306729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.306729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.221400 (E_RNA)
where:
Base-Base interactions energy: -365.704
where: short stacking energy: -158.765
Base-Backbone interact. energy: -2.908
local terms energy: -177.240051
where:
bonds (distance) C4'-P energy: -35.217
bonds (distance) P-C4' energy: -32.228
flat angles C4'-P-C4' energy: -36.349
flat angles P-C4'-P energy: -25.369
tors. eta vs tors. theta energy: -48.077
Dist. restrs. and SS energy: 11.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.631 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 227
Temperature: 0.950000
Total energy: -505.377352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.377352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.276642 (E_RNA)
where:
Base-Base interactions energy: -352.134
where: short stacking energy: -143.806
Base-Backbone interact. energy: -2.611
local terms energy: -167.531494
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -36.219
flat angles C4'-P-C4' energy: -31.765
flat angles P-C4'-P energy: -23.102
tors. eta vs tors. theta energy: -44.248
Dist. restrs. and SS energy: 16.899 (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: 10
=====================================
Write number: 227
Temperature: 1.000000
Total energy: -428.152018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.152018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.925633 (E_RNA)
where:
Base-Base interactions energy: -280.336
where: short stacking energy: -118.422
Base-Backbone interact. energy: -2.156
local terms energy: -164.433622
where:
bonds (distance) C4'-P energy: -37.683
bonds (distance) P-C4' energy: -30.236
flat angles C4'-P-C4' energy: -33.431
flat angles P-C4'-P energy: -24.729
tors. eta vs tors. theta energy: -38.354
Dist. restrs. and SS energy: 18.774 (S_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: 227
Temperature: 1.050000
Total energy: -466.847702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.847702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.653383 (E_RNA)
where:
Base-Base interactions energy: -322.827
where: short stacking energy: -143.718
Base-Backbone interact. energy: -0.627
local terms energy: -165.199943
where:
bonds (distance) C4'-P energy: -24.373
bonds (distance) P-C4' energy: -36.544
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -28.022
tors. eta vs tors. theta energy: -44.108
Dist. restrs. and SS energy: 21.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 227
Temperature: 1.100000
Total energy: -375.661085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.661085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.039074 (E_RNA)
where:
Base-Base interactions energy: -264.538
where: short stacking energy: -107.337
Base-Backbone interact. energy: -1.317
local terms energy: -136.183235
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -34.160
flat angles P-C4'-P energy: -17.911
tors. eta vs tors. theta energy: -26.684
Dist. restrs. and SS energy: 26.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 227
Temperature: 1.150000
Total energy: -303.525516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.525516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.103025 (E_RNA)
where:
Base-Base interactions energy: -198.738
where: short stacking energy: -104.015
Base-Backbone interact. energy: -0.358
local terms energy: -129.007937
where:
bonds (distance) C4'-P energy: -21.906
bonds (distance) P-C4' energy: -34.254
flat angles C4'-P-C4' energy: -36.462
flat angles P-C4'-P energy: -16.634
tors. eta vs tors. theta energy: -19.752
Dist. restrs. and SS energy: 24.578 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 227
Temperature: 1.200000
Total energy: -257.373156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.373156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.264871 (E_RNA)
where:
Base-Base interactions energy: -148.672
where: short stacking energy: -80.545
Base-Backbone interact. energy: -1.645
local terms energy: -124.947364
where:
bonds (distance) C4'-P energy: -31.095
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -31.051
flat angles P-C4'-P energy: -19.970
tors. eta vs tors. theta energy: -12.320
Dist. restrs. and SS energy: 17.892 (S_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: 227
Temperature: 1.250000
Total energy: -247.800233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.800233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.078065 (E_RNA)
where:
Base-Base interactions energy: -154.441
where: short stacking energy: -67.928
Base-Backbone interact. energy: -1.465
local terms energy: -111.172328
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -25.602
flat angles P-C4'-P energy: -16.104
tors. eta vs tors. theta energy: -9.884
Dist. restrs. and SS energy: 19.278 (S_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: 227
Temperature: 1.300000
Total energy: -164.616952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.616952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.619157 (E_RNA)
where:
Base-Base interactions energy: -75.877
where: short stacking energy: -36.681
Base-Backbone interact. energy: -0.110
local terms energy: -99.632184
where:
bonds (distance) C4'-P energy: -34.459
bonds (distance) P-C4' energy: -30.204
flat angles C4'-P-C4' energy: -28.945
flat angles P-C4'-P energy: -7.435
tors. eta vs tors. theta energy: 1.412
Dist. restrs. and SS energy: 11.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 227
Temperature: 1.350000
Total energy: -135.027497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.027497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.933277 (E_RNA)
where:
Base-Base interactions energy: -51.914
where: short stacking energy: -26.539
Base-Backbone interact. energy: -0.206
local terms energy: -97.812349
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -27.350
flat angles C4'-P-C4' energy: -34.661
flat angles P-C4'-P energy: -11.467
tors. eta vs tors. theta energy: 5.346
Dist. restrs. and SS energy: 14.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 228
Temperature: 0.900000
Total energy: -541.049373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.049373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.400747 (E_RNA)
where:
Base-Base interactions energy: -373.580
where: short stacking energy: -142.328
Base-Backbone interact. energy: -1.685
local terms energy: -183.869877
where:
bonds (distance) C4'-P energy: -37.861
bonds (distance) P-C4' energy: -34.947
flat angles C4'-P-C4' energy: -38.269
flat angles P-C4'-P energy: -23.879
tors. eta vs tors. theta energy: -48.914
Dist. restrs. and SS energy: 17.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.735 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 228
Temperature: 0.950000
Total energy: -501.994585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.994585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.769989 (E_RNA)
where:
Base-Base interactions energy: -357.942
where: short stacking energy: -142.044
Base-Backbone interact. energy: -0.844
local terms energy: -154.984228
where:
bonds (distance) C4'-P energy: -29.060
bonds (distance) P-C4' energy: -32.030
flat angles C4'-P-C4' energy: -25.400
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -45.397
Dist. restrs. and SS energy: 11.775 (S_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: 228
Temperature: 1.000000
Total energy: -479.571223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.571223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.173773 (E_RNA)
where:
Base-Base interactions energy: -335.355
where: short stacking energy: -135.562
Base-Backbone interact. energy: -0.547
local terms energy: -164.271908
where:
bonds (distance) C4'-P energy: -27.399
bonds (distance) P-C4' energy: -36.282
flat angles C4'-P-C4' energy: -29.374
flat angles P-C4'-P energy: -25.633
tors. eta vs tors. theta energy: -45.585
Dist. restrs. and SS energy: 20.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 228
Temperature: 1.050000
Total energy: -422.904750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.904750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.871827 (E_RNA)
where:
Base-Base interactions energy: -306.893
where: short stacking energy: -124.000
Base-Backbone interact. energy: -0.555
local terms energy: -135.423621
where:
bonds (distance) C4'-P energy: -28.727
bonds (distance) P-C4' energy: -35.819
flat angles C4'-P-C4' energy: -30.032
flat angles P-C4'-P energy: -11.868
tors. eta vs tors. theta energy: -28.977
Dist. restrs. and SS energy: 19.967 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 228
Temperature: 1.100000
Total energy: -385.264047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.264047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.140870 (E_RNA)
where:
Base-Base interactions energy: -263.836
where: short stacking energy: -123.927
Base-Backbone interact. energy: -0.461
local terms energy: -136.843949
where:
bonds (distance) C4'-P energy: -29.125
bonds (distance) P-C4' energy: -30.004
flat angles C4'-P-C4' energy: -27.992
flat angles P-C4'-P energy: -23.572
tors. eta vs tors. theta energy: -26.150
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: 2
=====================================
Write number: 228
Temperature: 1.150000
Total energy: -325.447168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.447168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.242586 (E_RNA)
where:
Base-Base interactions energy: -211.528
where: short stacking energy: -95.371
Base-Backbone interact. energy: 1.113
local terms energy: -136.022686
where:
bonds (distance) C4'-P energy: -30.828
bonds (distance) P-C4' energy: -33.222
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -21.176
tors. eta vs tors. theta energy: -22.869
Dist. restrs. and SS energy: 20.795 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.195 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 228
Temperature: 1.200000
Total energy: -262.828462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.828462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.271749 (E_RNA)
where:
Base-Base interactions energy: -156.167
where: short stacking energy: -69.003
Base-Backbone interact. energy: -1.210
local terms energy: -121.894881
where:
bonds (distance) C4'-P energy: -31.028
bonds (distance) P-C4' energy: -32.142
flat angles C4'-P-C4' energy: -24.748
flat angles P-C4'-P energy: -22.016
tors. eta vs tors. theta energy: -11.960
Dist. restrs. and SS energy: 16.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 228
Temperature: 1.250000
Total energy: -229.566292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.566292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.290164 (E_RNA)
where:
Base-Base interactions energy: -136.418
where: short stacking energy: -66.383
Base-Backbone interact. energy: -0.455
local terms energy: -105.416921
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -24.723
flat angles C4'-P-C4' energy: -26.769
flat angles P-C4'-P energy: -20.676
tors. eta vs tors. theta energy: -6.499
Dist. restrs. and SS energy: 12.724 (S_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: 228
Temperature: 1.300000
Total energy: -152.471590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.471590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.539378 (E_RNA)
where:
Base-Base interactions energy: -65.959
where: short stacking energy: -54.005
Base-Backbone interact. energy: -1.047
local terms energy: -101.533237
where:
bonds (distance) C4'-P energy: -28.069
bonds (distance) P-C4' energy: -32.717
flat angles C4'-P-C4' energy: -21.649
flat angles P-C4'-P energy: -11.693
tors. eta vs tors. theta energy: -7.404
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: 10, replica: 6
=====================================
Write number: 228
Temperature: 1.350000
Total energy: -141.842664 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.842664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.461190 (E_RNA)
where:
Base-Base interactions energy: -69.404
where: short stacking energy: -47.610
Base-Backbone interact. energy: 0.850
local terms energy: -92.907256
where:
bonds (distance) C4'-P energy: -27.648
bonds (distance) P-C4' energy: -21.897
flat angles C4'-P-C4' energy: -16.997
flat angles P-C4'-P energy: -18.828
tors. eta vs tors. theta energy: -7.538
Dist. restrs. and SS energy: 19.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 229
Temperature: 0.900000
Total energy: -533.731211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.731211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.048603 (E_RNA)
where:
Base-Base interactions energy: -377.587
where: short stacking energy: -154.206
Base-Backbone interact. energy: -1.203
local terms energy: -173.589960
where:
bonds (distance) C4'-P energy: -37.714
bonds (distance) P-C4' energy: -32.154
flat angles C4'-P-C4' energy: -36.788
flat angles P-C4'-P energy: -20.102
tors. eta vs tors. theta energy: -46.832
Dist. restrs. and SS energy: 17.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.331 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 229
Temperature: 0.950000
Total energy: -518.588743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.588743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.511781 (E_RNA)
where:
Base-Base interactions energy: -361.173
where: short stacking energy: -152.099
Base-Backbone interact. energy: -2.358
local terms energy: -167.980526
where:
bonds (distance) C4'-P energy: -34.210
bonds (distance) P-C4' energy: -34.404
flat angles C4'-P-C4' energy: -29.565
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -46.435
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: 3, replica: 9
=====================================
Write number: 229
Temperature: 1.000000
Total energy: -470.810840 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.810840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.441957 (E_RNA)
where:
Base-Base interactions energy: -336.689
where: short stacking energy: -154.456
Base-Backbone interact. energy: -0.933
local terms energy: -149.820475
where:
bonds (distance) C4'-P energy: -28.352
bonds (distance) P-C4' energy: -36.644
flat angles C4'-P-C4' energy: -29.689
flat angles P-C4'-P energy: -14.360
tors. eta vs tors. theta energy: -40.775
Dist. restrs. and SS energy: 16.631 (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: 229
Temperature: 1.050000
Total energy: -430.585456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.585456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.560829 (E_RNA)
where:
Base-Base interactions energy: -303.052
where: short stacking energy: -119.930
Base-Backbone interact. energy: -0.885
local terms energy: -144.623234
where:
bonds (distance) C4'-P energy: -27.660
bonds (distance) P-C4' energy: -30.618
flat angles C4'-P-C4' energy: -29.562
flat angles P-C4'-P energy: -26.419
tors. eta vs tors. theta energy: -30.364
Dist. restrs. and SS energy: 17.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 229
Temperature: 1.100000
Total energy: -375.325871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.325871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.166119 (E_RNA)
where:
Base-Base interactions energy: -249.284
where: short stacking energy: -108.440
Base-Backbone interact. energy: -0.010
local terms energy: -148.871377
where:
bonds (distance) C4'-P energy: -31.219
bonds (distance) P-C4' energy: -34.710
flat angles C4'-P-C4' energy: -31.136
flat angles P-C4'-P energy: -26.001
tors. eta vs tors. theta energy: -25.805
Dist. restrs. and SS energy: 22.840 (S_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: 229
Temperature: 1.150000
Total energy: -289.831534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.831534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.025805 (E_RNA)
where:
Base-Base interactions energy: -197.998
where: short stacking energy: -78.269
Base-Backbone interact. energy: -1.229
local terms energy: -117.799451
where:
bonds (distance) C4'-P energy: -29.043
bonds (distance) P-C4' energy: -31.531
flat angles C4'-P-C4' energy: -31.367
flat angles P-C4'-P energy: -17.257
tors. eta vs tors. theta energy: -8.601
Dist. restrs. and SS energy: 27.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 229
Temperature: 1.200000
Total energy: -316.644193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.644193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.711362 (E_RNA)
where:
Base-Base interactions energy: -217.523
where: short stacking energy: -83.151
Base-Backbone interact. energy: -0.236
local terms energy: -115.952235
where:
bonds (distance) C4'-P energy: -24.077
bonds (distance) P-C4' energy: -28.651
flat angles C4'-P-C4' energy: -28.412
flat angles P-C4'-P energy: -17.849
tors. eta vs tors. theta energy: -16.964
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: 8, replica: 8
=====================================
Write number: 229
Temperature: 1.250000
Total energy: -212.045217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.045217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.618439 (E_RNA)
where:
Base-Base interactions energy: -107.292
where: short stacking energy: -56.641
Base-Backbone interact. energy: -1.978
local terms energy: -118.347579
where:
bonds (distance) C4'-P energy: -29.741
bonds (distance) P-C4' energy: -39.236
flat angles C4'-P-C4' energy: -20.483
flat angles P-C4'-P energy: -16.025
tors. eta vs tors. theta energy: -12.861
Dist. restrs. and SS energy: 15.573 (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: 5
=====================================
Write number: 229
Temperature: 1.300000
Total energy: -145.960913 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.960913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.096532 (E_RNA)
where:
Base-Base interactions energy: -58.003
where: short stacking energy: -40.830
Base-Backbone interact. energy: 1.445
local terms energy: -103.537873
where:
bonds (distance) C4'-P energy: -26.268
bonds (distance) P-C4' energy: -35.543
flat angles C4'-P-C4' energy: -23.226
flat angles P-C4'-P energy: -15.615
tors. eta vs tors. theta energy: -2.887
Dist. restrs. and SS energy: 14.136 (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: 6
=====================================
Write number: 229
Temperature: 1.350000
Total energy: -168.778242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.778242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.708487 (E_RNA)
where:
Base-Base interactions energy: -64.529
where: short stacking energy: -47.663
Base-Backbone interact. energy: 2.768
local terms energy: -115.947505
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -37.397
flat angles C4'-P-C4' energy: -28.370
flat angles P-C4'-P energy: -20.898
tors. eta vs tors. theta energy: -4.614
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 230
Temperature: 0.900000
Total energy: -540.023546 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.023546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.973455 (E_RNA)
where:
Base-Base interactions energy: -383.367
where: short stacking energy: -153.492
Base-Backbone interact. energy: -1.233
local terms energy: -174.510555
where:
bonds (distance) C4'-P energy: -32.832
bonds (distance) P-C4' energy: -37.898
flat angles C4'-P-C4' energy: -37.691
flat angles P-C4'-P energy: -17.178
tors. eta vs tors. theta energy: -48.912
Dist. restrs. and SS energy: 18.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 230
Temperature: 0.950000
Total energy: -523.560678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.560678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.290046 (E_RNA)
where:
Base-Base interactions energy: -368.506
where: short stacking energy: -143.873
Base-Backbone interact. energy: -1.132
local terms energy: -166.651810
where:
bonds (distance) C4'-P energy: -32.197
bonds (distance) P-C4' energy: -32.779
flat angles C4'-P-C4' energy: -36.857
flat angles P-C4'-P energy: -19.396
tors. eta vs tors. theta energy: -45.423
Dist. restrs. and SS energy: 12.729 (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: 9
=====================================
Write number: 230
Temperature: 1.000000
Total energy: -473.315674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.315674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.830536 (E_RNA)
where:
Base-Base interactions energy: -328.762
where: short stacking energy: -135.569
Base-Backbone interact. energy: -0.090
local terms energy: -166.246746
where:
bonds (distance) C4'-P energy: -31.367
bonds (distance) P-C4' energy: -36.828
flat angles C4'-P-C4' energy: -33.206
flat angles P-C4'-P energy: -18.479
tors. eta vs tors. theta energy: -46.366
Dist. restrs. and SS energy: 21.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 230
Temperature: 1.050000
Total energy: -430.275952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.275952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.857605 (E_RNA)
where:
Base-Base interactions energy: -303.035
where: short stacking energy: -120.602
Base-Backbone interact. energy: -0.478
local terms energy: -140.344917
where:
bonds (distance) C4'-P energy: -27.056
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -31.431
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -29.060
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: 230
Temperature: 1.100000
Total energy: -384.097871 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.097871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.102924 (E_RNA)
where:
Base-Base interactions energy: -259.588
where: short stacking energy: -111.232
Base-Backbone interact. energy: 0.423
local terms energy: -146.937601
where:
bonds (distance) C4'-P energy: -28.144
bonds (distance) P-C4' energy: -28.550
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -26.154
tors. eta vs tors. theta energy: -31.574
Dist. restrs. and SS energy: 22.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 230
Temperature: 1.150000
Total energy: -290.823621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.823621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.398994 (E_RNA)
where:
Base-Base interactions energy: -197.623
where: short stacking energy: -80.808
Base-Backbone interact. energy: -1.354
local terms energy: -111.421403
where:
bonds (distance) C4'-P energy: -25.417
bonds (distance) P-C4' energy: -29.536
flat angles C4'-P-C4' energy: -30.304
flat angles P-C4'-P energy: -14.320
tors. eta vs tors. theta energy: -11.844
Dist. restrs. and SS energy: 19.575 (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: 2
=====================================
Write number: 230
Temperature: 1.200000
Total energy: -322.349532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.349532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.105334 (E_RNA)
where:
Base-Base interactions energy: -223.375
where: short stacking energy: -85.906
Base-Backbone interact. energy: 0.808
local terms energy: -115.538583
where:
bonds (distance) C4'-P energy: -26.575
bonds (distance) P-C4' energy: -29.377
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -19.435
tors. eta vs tors. theta energy: -21.402
Dist. restrs. and SS energy: 15.756 (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: 8
=====================================
Write number: 230
Temperature: 1.250000
Total energy: -243.774050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.774050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.919580 (E_RNA)
where:
Base-Base interactions energy: -156.638
where: short stacking energy: -83.976
Base-Backbone interact. energy: -1.199
local terms energy: -101.082586
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -27.705
flat angles C4'-P-C4' energy: -17.566
flat angles P-C4'-P energy: -16.553
tors. eta vs tors. theta energy: -14.920
Dist. restrs. and SS energy: 15.146 (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: 230
Temperature: 1.300000
Total energy: -166.378642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.378642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.378064 (E_RNA)
where:
Base-Base interactions energy: -87.159
where: short stacking energy: -55.313
Base-Backbone interact. energy: -0.805
local terms energy: -91.413437
where:
bonds (distance) C4'-P energy: -19.748
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -22.775
flat angles P-C4'-P energy: -21.079
tors. eta vs tors. theta energy: 1.497
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: 10, replica: 5
=====================================
Write number: 230
Temperature: 1.350000
Total energy: -157.243941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.243941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.466327 (E_RNA)
where:
Base-Base interactions energy: -77.067
where: short stacking energy: -35.765
Base-Backbone interact. energy: 2.131
local terms energy: -95.530654
where:
bonds (distance) C4'-P energy: -23.648
bonds (distance) P-C4' energy: -28.757
flat angles C4'-P-C4' energy: -29.410
flat angles P-C4'-P energy: -21.603
tors. eta vs tors. theta energy: 7.886
Dist. restrs. and SS energy: 13.222 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 231
Temperature: 0.900000
Total energy: -533.621742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.621742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.939789 (E_RNA)
where:
Base-Base interactions energy: -377.478
where: short stacking energy: -151.420
Base-Backbone interact. energy: -0.622
local terms energy: -173.980727
where:
bonds (distance) C4'-P energy: -30.336
bonds (distance) P-C4' energy: -32.688
flat angles C4'-P-C4' energy: -38.017
flat angles P-C4'-P energy: -25.271
tors. eta vs tors. theta energy: -47.670
Dist. restrs. and SS energy: 18.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.141 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 231
Temperature: 0.950000
Total energy: -523.145779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.145779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.758826 (E_RNA)
where:
Base-Base interactions energy: -366.142
where: short stacking energy: -149.935
Base-Backbone interact. energy: -1.370
local terms energy: -168.246761
where:
bonds (distance) C4'-P energy: -31.891
bonds (distance) P-C4' energy: -32.913
flat angles C4'-P-C4' energy: -35.658
flat angles P-C4'-P energy: -21.228
tors. eta vs tors. theta energy: -46.558
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: 9
=====================================
Write number: 231
Temperature: 1.000000
Total energy: -475.229654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.229654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.492026 (E_RNA)
where:
Base-Base interactions energy: -335.059
where: short stacking energy: -142.241
Base-Backbone interact. energy: -0.421
local terms energy: -153.012129
where:
bonds (distance) C4'-P energy: -29.774
bonds (distance) P-C4' energy: -29.793
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -21.116
tors. eta vs tors. theta energy: -40.743
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: 4, replica: 10
=====================================
Write number: 231
Temperature: 1.050000
Total energy: -409.197382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.197382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.820861 (E_RNA)
where:
Base-Base interactions energy: -273.202
where: short stacking energy: -121.000
Base-Backbone interact. energy: -0.947
local terms energy: -154.671246
where:
bonds (distance) C4'-P energy: -36.788
bonds (distance) P-C4' energy: -27.906
flat angles C4'-P-C4' energy: -31.044
flat angles P-C4'-P energy: -20.388
tors. eta vs tors. theta energy: -38.545
Dist. restrs. and SS energy: 19.623 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 231
Temperature: 1.100000
Total energy: -375.395265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.395265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.734944 (E_RNA)
where:
Base-Base interactions energy: -254.173
where: short stacking energy: -91.739
Base-Backbone interact. energy: 0.510
local terms energy: -137.072764
where:
bonds (distance) C4'-P energy: -34.332
bonds (distance) P-C4' energy: -35.445
flat angles C4'-P-C4' energy: -33.774
flat angles P-C4'-P energy: -9.594
tors. eta vs tors. theta energy: -23.928
Dist. restrs. and SS energy: 15.340 (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: 7
=====================================
Write number: 231
Temperature: 1.150000
Total energy: -281.249742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.249742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.430955 (E_RNA)
where:
Base-Base interactions energy: -165.425
where: short stacking energy: -86.772
Base-Backbone interact. energy: -0.667
local terms energy: -133.338757
where:
bonds (distance) C4'-P energy: -28.892
bonds (distance) P-C4' energy: -37.392
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -15.074
Dist. restrs. and SS energy: 18.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 231
Temperature: 1.200000
Total energy: -310.566214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.566214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.456088 (E_RNA)
where:
Base-Base interactions energy: -197.582
where: short stacking energy: -79.979
Base-Backbone interact. energy: 0.868
local terms energy: -135.741585
where:
bonds (distance) C4'-P energy: -21.059
bonds (distance) P-C4' energy: -34.182
flat angles C4'-P-C4' energy: -29.828
flat angles P-C4'-P energy: -26.899
tors. eta vs tors. theta energy: -23.774
Dist. restrs. and SS energy: 21.890 (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: 8
=====================================
Write number: 231
Temperature: 1.250000
Total energy: -238.473172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.473172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.299282 (E_RNA)
where:
Base-Base interactions energy: -142.576
where: short stacking energy: -68.358
Base-Backbone interact. energy: -0.789
local terms energy: -106.934124
where:
bonds (distance) C4'-P energy: -30.976
bonds (distance) P-C4' energy: -31.317
flat angles C4'-P-C4' energy: -26.377
flat angles P-C4'-P energy: -16.517
tors. eta vs tors. theta energy: -1.747
Dist. restrs. and SS energy: 11.826 (S_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: -142.850381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.850381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.748887 (E_RNA)
where:
Base-Base interactions energy: -58.889
where: short stacking energy: -41.721
Base-Backbone interact. energy: -0.481
local terms energy: -98.378265
where:
bonds (distance) C4'-P energy: -25.235
bonds (distance) P-C4' energy: -32.393
flat angles C4'-P-C4' energy: -37.123
flat angles P-C4'-P energy: -11.496
tors. eta vs tors. theta energy: 7.869
Dist. restrs. and SS energy: 14.899 (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: 5
=====================================
Write number: 231
Temperature: 1.350000
Total energy: -156.275057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.275057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.589516 (E_RNA)
where:
Base-Base interactions energy: -77.092
where: short stacking energy: -56.619
Base-Backbone interact. energy: -0.885
local terms energy: -94.612964
where:
bonds (distance) C4'-P energy: -20.495
bonds (distance) P-C4' energy: -31.664
flat angles C4'-P-C4' energy: -28.281
flat angles P-C4'-P energy: -2.793
tors. eta vs tors. theta energy: -11.380
Dist. restrs. and SS energy: 16.314 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 232
Temperature: 0.900000
Total energy: -528.500362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.500362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.364918 (E_RNA)
where:
Base-Base interactions energy: -376.962
where: short stacking energy: -150.322
Base-Backbone interact. energy: -2.361
local terms energy: -168.764352
where:
bonds (distance) C4'-P energy: -27.313
bonds (distance) P-C4' energy: -25.923
flat angles C4'-P-C4' energy: -37.851
flat angles P-C4'-P energy: -28.632
tors. eta vs tors. theta energy: -49.047
Dist. restrs. and SS energy: 18.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 232
Temperature: 0.950000
Total energy: -530.688978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.688978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.812964 (E_RNA)
where:
Base-Base interactions energy: -371.767
where: short stacking energy: -158.760
Base-Backbone interact. energy: -3.370
local terms energy: -167.747100
where:
bonds (distance) C4'-P energy: -32.735
bonds (distance) P-C4' energy: -31.953
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -24.695
tors. eta vs tors. theta energy: -44.310
Dist. restrs. and SS energy: 11.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.071 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 232
Temperature: 1.000000
Total energy: -464.776365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.776365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.352900 (E_RNA)
where:
Base-Base interactions energy: -324.244
where: short stacking energy: -136.726
Base-Backbone interact. energy: 0.374
local terms energy: -160.976045
where:
bonds (distance) C4'-P energy: -31.639
bonds (distance) P-C4' energy: -31.919
flat angles C4'-P-C4' energy: -30.020
flat angles P-C4'-P energy: -25.627
tors. eta vs tors. theta energy: -41.771
Dist. restrs. and SS energy: 19.577 (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: 10
=====================================
Write number: 232
Temperature: 1.050000
Total energy: -408.232728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.232728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.232619 (E_RNA)
where:
Base-Base interactions energy: -276.873
where: short stacking energy: -119.636
Base-Backbone interact. energy: -0.005
local terms energy: -146.353827
where:
bonds (distance) C4'-P energy: -27.260
bonds (distance) P-C4' energy: -31.678
flat angles C4'-P-C4' energy: -31.693
flat angles P-C4'-P energy: -21.350
tors. eta vs tors. theta energy: -34.373
Dist. restrs. and SS energy: 15.000 (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: 3
=====================================
Write number: 232
Temperature: 1.100000
Total energy: -383.484079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.484079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.149957 (E_RNA)
where:
Base-Base interactions energy: -253.544
where: short stacking energy: -119.065
Base-Backbone interact. energy: -2.382
local terms energy: -140.224778
where:
bonds (distance) C4'-P energy: -31.282
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -31.330
flat angles P-C4'-P energy: -22.739
tors. eta vs tors. theta energy: -27.376
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: 6, replica: 7
=====================================
Write number: 232
Temperature: 1.150000
Total energy: -328.195269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.195269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.494117 (E_RNA)
where:
Base-Base interactions energy: -205.165
where: short stacking energy: -88.749
Base-Backbone interact. energy: 1.766
local terms energy: -142.095350
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -32.536
flat angles C4'-P-C4' energy: -32.769
flat angles P-C4'-P energy: -25.854
tors. eta vs tors. theta energy: -20.731
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: 7, replica: 2
=====================================
Write number: 232
Temperature: 1.200000
Total energy: -302.812562 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.812562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.194662 (E_RNA)
where:
Base-Base interactions energy: -183.783
where: short stacking energy: -88.299
Base-Backbone interact. energy: 0.063
local terms energy: -140.474894
where:
bonds (distance) C4'-P energy: -33.462
bonds (distance) P-C4' energy: -34.606
flat angles C4'-P-C4' energy: -25.255
flat angles P-C4'-P energy: -18.193
tors. eta vs tors. theta energy: -28.959
Dist. restrs. and SS energy: 21.382 (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: 232
Temperature: 1.250000
Total energy: -264.448012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.448012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.199419 (E_RNA)
where:
Base-Base interactions energy: -165.482
where: short stacking energy: -76.263
Base-Backbone interact. energy: -0.674
local terms energy: -114.042731
where:
bonds (distance) C4'-P energy: -31.723
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -30.836
flat angles P-C4'-P energy: -21.185
tors. eta vs tors. theta energy: -4.114
Dist. restrs. and SS energy: 15.751 (S_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: 232
Temperature: 1.300000
Total energy: -208.474313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.474313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.734150 (E_RNA)
where:
Base-Base interactions energy: -124.807
where: short stacking energy: -58.973
Base-Backbone interact. energy: -1.473
local terms energy: -97.454219
where:
bonds (distance) C4'-P energy: -26.309
bonds (distance) P-C4' energy: -31.511
flat angles C4'-P-C4' energy: -25.567
flat angles P-C4'-P energy: -10.241
tors. eta vs tors. theta energy: -3.826
Dist. restrs. and SS energy: 15.260 (S_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: -182.965820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.965820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.763563 (E_RNA)
where:
Base-Base interactions energy: -112.752
where: short stacking energy: -60.455
Base-Backbone interact. energy: 1.008
local terms energy: -86.019989
where:
bonds (distance) C4'-P energy: -30.117
bonds (distance) P-C4' energy: -20.896
flat angles C4'-P-C4' energy: -18.922
flat angles P-C4'-P energy: -8.776
tors. eta vs tors. theta energy: -7.309
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 233
Temperature: 0.900000
Total energy: -535.462324 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.462324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.192677 (E_RNA)
where:
Base-Base interactions energy: -381.018
where: short stacking energy: -154.320
Base-Backbone interact. energy: -1.809
local terms energy: -172.365520
where:
bonds (distance) C4'-P energy: -27.471
bonds (distance) P-C4' energy: -38.559
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -48.405
Dist. restrs. and SS energy: 19.730 (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: 9
=====================================
Write number: 233
Temperature: 0.950000
Total energy: -481.269617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.269617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.107638 (E_RNA)
where:
Base-Base interactions energy: -350.936
where: short stacking energy: -141.342
Base-Backbone interact. energy: -0.019
local terms energy: -145.153316
where:
bonds (distance) C4'-P energy: -31.149
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -27.022
flat angles P-C4'-P energy: -15.266
tors. eta vs tors. theta energy: -43.792
Dist. restrs. and SS energy: 14.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 233
Temperature: 1.000000
Total energy: -507.766028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.766028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.540394 (E_RNA)
where:
Base-Base interactions energy: -354.668
where: short stacking energy: -144.703
Base-Backbone interact. energy: -1.020
local terms energy: -165.271566
where:
bonds (distance) C4'-P energy: -30.326
bonds (distance) P-C4' energy: -39.540
flat angles C4'-P-C4' energy: -32.214
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -42.012
Dist. restrs. and SS energy: 11.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.419 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 233
Temperature: 1.050000
Total energy: -409.864942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.864942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.463941 (E_RNA)
where:
Base-Base interactions energy: -277.273
where: short stacking energy: -122.918
Base-Backbone interact. energy: -2.238
local terms energy: -144.952756
where:
bonds (distance) C4'-P energy: -34.012
bonds (distance) P-C4' energy: -30.606
flat angles C4'-P-C4' energy: -29.545
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -31.954
Dist. restrs. and SS energy: 14.599 (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: 3
=====================================
Write number: 233
Temperature: 1.100000
Total energy: -369.512079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.512079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.619389 (E_RNA)
where:
Base-Base interactions energy: -253.629
where: short stacking energy: -100.487
Base-Backbone interact. energy: 1.390
local terms energy: -129.380533
where:
bonds (distance) C4'-P energy: -24.076
bonds (distance) P-C4' energy: -36.306
flat angles C4'-P-C4' energy: -24.505
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -23.874
Dist. restrs. and SS energy: 12.107 (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: 7
=====================================
Write number: 233
Temperature: 1.150000
Total energy: -370.566970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.566970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -383.988404 (E_RNA)
where:
Base-Base interactions energy: -236.860
where: short stacking energy: -92.367
Base-Backbone interact. energy: -0.197
local terms energy: -146.931545
where:
bonds (distance) C4'-P energy: -33.109
bonds (distance) P-C4' energy: -32.733
flat angles C4'-P-C4' energy: -29.514
flat angles P-C4'-P energy: -19.582
tors. eta vs tors. theta energy: -31.994
Dist. restrs. and SS energy: 13.421 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 233
Temperature: 1.200000
Total energy: -305.783068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.783068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.883302 (E_RNA)
where:
Base-Base interactions energy: -221.027
where: short stacking energy: -90.983
Base-Backbone interact. energy: -0.870
local terms energy: -111.986733
where:
bonds (distance) C4'-P energy: -20.913
bonds (distance) P-C4' energy: -34.948
flat angles C4'-P-C4' energy: -28.555
flat angles P-C4'-P energy: -10.300
tors. eta vs tors. theta energy: -17.270
Dist. restrs. and SS energy: 28.100 (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: 8
=====================================
Write number: 233
Temperature: 1.250000
Total energy: -206.220771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.220771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.248030 (E_RNA)
where:
Base-Base interactions energy: -134.220
where: short stacking energy: -61.058
Base-Backbone interact. energy: 0.973
local terms energy: -95.300859
where:
bonds (distance) C4'-P energy: -30.736
bonds (distance) P-C4' energy: -29.662
flat angles C4'-P-C4' energy: -24.942
flat angles P-C4'-P energy: -9.690
tors. eta vs tors. theta energy: -0.271
Dist. restrs. and SS energy: 22.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 233
Temperature: 1.300000
Total energy: -187.736175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.736175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.123884 (E_RNA)
where:
Base-Base interactions energy: -99.754
where: short stacking energy: -64.576
Base-Backbone interact. energy: -1.682
local terms energy: -101.687252
where:
bonds (distance) C4'-P energy: -31.196
bonds (distance) P-C4' energy: -26.676
flat angles C4'-P-C4' energy: -22.214
flat angles P-C4'-P energy: -17.950
tors. eta vs tors. theta energy: -3.652
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: 6
=====================================
Write number: 233
Temperature: 1.350000
Total energy: -133.671966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.671966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.355049 (E_RNA)
where:
Base-Base interactions energy: -62.765
where: short stacking energy: -51.323
Base-Backbone interact. energy: -1.268
local terms energy: -91.322563
where:
bonds (distance) C4'-P energy: -16.110
bonds (distance) P-C4' energy: -25.747
flat angles C4'-P-C4' energy: -29.787
flat angles P-C4'-P energy: -17.636
tors. eta vs tors. theta energy: -2.042
Dist. restrs. and SS energy: 21.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 234
Temperature: 0.900000
Total energy: -482.238868 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.238868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.639490 (E_RNA)
where:
Base-Base interactions energy: -337.160
where: short stacking energy: -143.134
Base-Backbone interact. energy: -1.365
local terms energy: -154.571564
where:
bonds (distance) C4'-P energy: -33.933
bonds (distance) P-C4' energy: -26.301
flat angles C4'-P-C4' energy: -28.807
flat angles P-C4'-P energy: -22.250
tors. eta vs tors. theta energy: -43.281
Dist. restrs. and SS energy: 10.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 234
Temperature: 0.950000
Total energy: -526.670722 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.670722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.686249 (E_RNA)
where:
Base-Base interactions energy: -381.379
where: short stacking energy: -132.115
Base-Backbone interact. energy: -1.549
local terms energy: -160.317105
where:
bonds (distance) C4'-P energy: -32.538
bonds (distance) P-C4' energy: -34.400
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -22.230
tors. eta vs tors. theta energy: -44.262
Dist. restrs. and SS energy: 16.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 234
Temperature: 1.000000
Total energy: -508.771877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.771877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.330087 (E_RNA)
where:
Base-Base interactions energy: -364.819
where: short stacking energy: -139.185
Base-Backbone interact. energy: -1.030
local terms energy: -153.481289
where:
bonds (distance) C4'-P energy: -31.142
bonds (distance) P-C4' energy: -32.367
flat angles C4'-P-C4' energy: -31.811
flat angles P-C4'-P energy: -17.155
tors. eta vs tors. theta energy: -41.007
Dist. restrs. and SS energy: 10.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 234
Temperature: 1.050000
Total energy: -416.739582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.739582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.482337 (E_RNA)
where:
Base-Base interactions energy: -288.342
where: short stacking energy: -113.919
Base-Backbone interact. energy: 1.049
local terms energy: -151.189883
where:
bonds (distance) C4'-P energy: -34.467
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -30.239
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -31.953
Dist. restrs. and SS energy: 21.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 234
Temperature: 1.100000
Total energy: -440.505826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.505826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.370867 (E_RNA)
where:
Base-Base interactions energy: -307.683
where: short stacking energy: -112.112
Base-Backbone interact. energy: -0.698
local terms energy: -141.989942
where:
bonds (distance) C4'-P energy: -27.594
bonds (distance) P-C4' energy: -25.725
flat angles C4'-P-C4' energy: -34.463
flat angles P-C4'-P energy: -26.246
tors. eta vs tors. theta energy: -27.963
Dist. restrs. and SS energy: 9.865 (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: 7
=====================================
Write number: 234
Temperature: 1.150000
Total energy: -346.141018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.141018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.969904 (E_RNA)
where:
Base-Base interactions energy: -225.290
where: short stacking energy: -103.879
Base-Backbone interact. energy: -1.299
local terms energy: -136.380853
where:
bonds (distance) C4'-P energy: -25.171
bonds (distance) P-C4' energy: -31.818
flat angles C4'-P-C4' energy: -27.757
flat angles P-C4'-P energy: -17.133
tors. eta vs tors. theta energy: -34.503
Dist. restrs. and SS energy: 16.829 (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: 2
=====================================
Write number: 234
Temperature: 1.200000
Total energy: -291.785344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.785344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -312.797060 (E_RNA)
where:
Base-Base interactions energy: -193.008
where: short stacking energy: -96.330
Base-Backbone interact. energy: 0.280
local terms energy: -120.069155
where:
bonds (distance) C4'-P energy: -28.221
bonds (distance) P-C4' energy: -33.159
flat angles C4'-P-C4' energy: -28.619
flat angles P-C4'-P energy: -11.519
tors. eta vs tors. theta energy: -18.551
Dist. restrs. and SS energy: 21.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 234
Temperature: 1.250000
Total energy: -248.026634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.026634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.346122 (E_RNA)
where:
Base-Base interactions energy: -149.142
where: short stacking energy: -59.176
Base-Backbone interact. energy: 0.581
local terms energy: -115.785603
where:
bonds (distance) C4'-P energy: -24.784
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -24.157
flat angles P-C4'-P energy: -29.032
tors. eta vs tors. theta energy: -8.402
Dist. restrs. and SS energy: 16.319 (S_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: -144.514111 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.514111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.880955 (E_RNA)
where:
Base-Base interactions energy: -59.894
where: short stacking energy: -41.730
Base-Backbone interact. energy: -1.349
local terms energy: -94.638190
where:
bonds (distance) C4'-P energy: -25.081
bonds (distance) P-C4' energy: -33.004
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -11.605
tors. eta vs tors. theta energy: 2.842
Dist. restrs. and SS energy: 11.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 234
Temperature: 1.350000
Total energy: -140.580458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.580458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.430138 (E_RNA)
where:
Base-Base interactions energy: -82.171
where: short stacking energy: -51.668
Base-Backbone interact. energy: -1.080
local terms energy: -83.179213
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -26.304
flat angles C4'-P-C4' energy: -21.220
flat angles P-C4'-P energy: -18.408
tors. eta vs tors. theta energy: 6.156
Dist. restrs. and SS energy: 25.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 235
Temperature: 0.900000
Total energy: -473.968971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.968971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.847474 (E_RNA)
where:
Base-Base interactions energy: -326.830
where: short stacking energy: -137.866
Base-Backbone interact. energy: -0.751
local terms energy: -155.265899
where:
bonds (distance) C4'-P energy: -31.678
bonds (distance) P-C4' energy: -29.397
flat angles C4'-P-C4' energy: -30.362
flat angles P-C4'-P energy: -22.041
tors. eta vs tors. theta energy: -41.787
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: 2, replica: 4
=====================================
Write number: 235
Temperature: 0.950000
Total energy: -513.971511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.971511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.775409 (E_RNA)
where:
Base-Base interactions energy: -370.240
where: short stacking energy: -131.174
Base-Backbone interact. energy: -2.054
local terms energy: -164.747413
where:
bonds (distance) C4'-P energy: -34.339
bonds (distance) P-C4' energy: -33.544
flat angles C4'-P-C4' energy: -31.055
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -45.116
Dist. restrs. and SS energy: 22.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 235
Temperature: 1.000000
Total energy: -499.307665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.307665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.486062 (E_RNA)
where:
Base-Base interactions energy: -361.800
where: short stacking energy: -149.295
Base-Backbone interact. energy: 1.848
local terms energy: -155.548428
where:
bonds (distance) C4'-P energy: -25.600
bonds (distance) P-C4' energy: -31.074
flat angles C4'-P-C4' energy: -36.924
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -44.780
Dist. restrs. and SS energy: 16.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 235
Temperature: 1.050000
Total energy: -430.865988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.865988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.895990 (E_RNA)
where:
Base-Base interactions energy: -307.560
where: short stacking energy: -120.439
Base-Backbone interact. energy: 1.739
local terms energy: -134.075412
where:
bonds (distance) C4'-P energy: -25.190
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -31.046
flat angles P-C4'-P energy: -19.236
tors. eta vs tors. theta energy: -28.324
Dist. restrs. and SS energy: 9.030 (S_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: 235
Temperature: 1.100000
Total energy: -429.015359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.015359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.680203 (E_RNA)
where:
Base-Base interactions energy: -304.206
where: short stacking energy: -128.336
Base-Backbone interact. energy: -0.692
local terms energy: -142.782071
where:
bonds (distance) C4'-P energy: -25.483
bonds (distance) P-C4' energy: -30.471
flat angles C4'-P-C4' energy: -29.707
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -34.239
Dist. restrs. and SS energy: 18.665 (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: 7
=====================================
Write number: 235
Temperature: 1.150000
Total energy: -333.076905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.076905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.405362 (E_RNA)
where:
Base-Base interactions energy: -204.473
where: short stacking energy: -76.986
Base-Backbone interact. energy: -0.358
local terms energy: -142.574440
where:
bonds (distance) C4'-P energy: -28.722
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -31.589
flat angles P-C4'-P energy: -20.921
tors. eta vs tors. theta energy: -25.852
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: 2
=====================================
Write number: 235
Temperature: 1.200000
Total energy: -258.839919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.839919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.209882 (E_RNA)
where:
Base-Base interactions energy: -152.501
where: short stacking energy: -76.932
Base-Backbone interact. energy: -0.477
local terms energy: -123.231690
where:
bonds (distance) C4'-P energy: -32.011
bonds (distance) P-C4' energy: -28.500
flat angles C4'-P-C4' energy: -25.862
flat angles P-C4'-P energy: -18.724
tors. eta vs tors. theta energy: -18.134
Dist. restrs. and SS energy: 17.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 235
Temperature: 1.250000
Total energy: -286.021906 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.021906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.131421 (E_RNA)
where:
Base-Base interactions energy: -186.106
where: short stacking energy: -80.531
Base-Backbone interact. energy: -0.313
local terms energy: -117.712674
where:
bonds (distance) C4'-P energy: -33.748
bonds (distance) P-C4' energy: -26.256
flat angles C4'-P-C4' energy: -27.881
flat angles P-C4'-P energy: -12.101
tors. eta vs tors. theta energy: -17.727
Dist. restrs. and SS energy: 18.110 (S_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: -138.688362 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.688362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.931208 (E_RNA)
where:
Base-Base interactions energy: -57.470
where: short stacking energy: -25.098
Base-Backbone interact. energy: -0.794
local terms energy: -92.667781
where:
bonds (distance) C4'-P energy: -24.287
bonds (distance) P-C4' energy: -35.093
flat angles C4'-P-C4' energy: -23.570
flat angles P-C4'-P energy: -11.916
tors. eta vs tors. theta energy: 2.199
Dist. restrs. and SS energy: 12.243 (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: 235
Temperature: 1.350000
Total energy: -138.210371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.210371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.862131 (E_RNA)
where:
Base-Base interactions energy: -62.635
where: short stacking energy: -50.713
Base-Backbone interact. energy: 0.210
local terms energy: -98.437378
where:
bonds (distance) C4'-P energy: -28.287
bonds (distance) P-C4' energy: -25.229
flat angles C4'-P-C4' energy: -21.973
flat angles P-C4'-P energy: -22.336
tors. eta vs tors. theta energy: -0.612
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 236
Temperature: 0.900000
Total energy: -527.002340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.002340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.410391 (E_RNA)
where:
Base-Base interactions energy: -385.594
where: short stacking energy: -155.409
Base-Backbone interact. energy: 0.186
local terms energy: -159.002422
where:
bonds (distance) C4'-P energy: -27.863
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -33.384
flat angles P-C4'-P energy: -23.345
tors. eta vs tors. theta energy: -42.657
Dist. restrs. and SS energy: 17.408 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 236
Temperature: 0.950000
Total energy: -476.444112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.444112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.325372 (E_RNA)
where:
Base-Base interactions energy: -324.862
where: short stacking energy: -151.861
Base-Backbone interact. energy: 0.607
local terms energy: -163.070181
where:
bonds (distance) C4'-P energy: -35.436
bonds (distance) P-C4' energy: -32.293
flat angles C4'-P-C4' energy: -33.223
flat angles P-C4'-P energy: -25.400
tors. eta vs tors. theta energy: -36.718
Dist. restrs. and SS energy: 10.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 236
Temperature: 1.000000
Total energy: -508.068919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.068919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.622764 (E_RNA)
where:
Base-Base interactions energy: -360.645
where: short stacking energy: -146.012
Base-Backbone interact. energy: -1.662
local terms energy: -160.315480
where:
bonds (distance) C4'-P energy: -32.620
bonds (distance) P-C4' energy: -31.480
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -18.720
tors. eta vs tors. theta energy: -44.418
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: 4, replica: 3
=====================================
Write number: 236
Temperature: 1.050000
Total energy: -445.879641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.879641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.361068 (E_RNA)
where:
Base-Base interactions energy: -308.915
where: short stacking energy: -129.085
Base-Backbone interact. energy: -0.549
local terms energy: -146.896761
where:
bonds (distance) C4'-P energy: -30.872
bonds (distance) P-C4' energy: -30.165
flat angles C4'-P-C4' energy: -32.331
flat angles P-C4'-P energy: -19.131
tors. eta vs tors. theta energy: -34.398
Dist. restrs. and SS energy: 10.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 236
Temperature: 1.100000
Total energy: -404.845778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.845778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.661151 (E_RNA)
where:
Base-Base interactions energy: -288.764
where: short stacking energy: -123.067
Base-Backbone interact. energy: 0.042
local terms energy: -134.938456
where:
bonds (distance) C4'-P energy: -24.568
bonds (distance) P-C4' energy: -30.653
flat angles C4'-P-C4' energy: -28.831
flat angles P-C4'-P energy: -17.688
tors. eta vs tors. theta energy: -33.198
Dist. restrs. and SS energy: 18.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 236
Temperature: 1.150000
Total energy: -354.977699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.977699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.072961 (E_RNA)
where:
Base-Base interactions energy: -226.971
where: short stacking energy: -108.804
Base-Backbone interact. energy: 0.086
local terms energy: -143.187671
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -33.067
flat angles C4'-P-C4' energy: -26.264
flat angles P-C4'-P energy: -21.006
tors. eta vs tors. theta energy: -32.238
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: 7, replica: 8
=====================================
Write number: 236
Temperature: 1.200000
Total energy: -258.354750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.354750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.148647 (E_RNA)
where:
Base-Base interactions energy: -169.049
where: short stacking energy: -64.393
Base-Backbone interact. energy: -0.640
local terms energy: -109.459341
where:
bonds (distance) C4'-P energy: -31.171
bonds (distance) P-C4' energy: -32.342
flat angles C4'-P-C4' energy: -18.274
flat angles P-C4'-P energy: -15.235
tors. eta vs tors. theta energy: -12.437
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: 8, replica: 2
=====================================
Write number: 236
Temperature: 1.250000
Total energy: -261.326394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.326394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.459245 (E_RNA)
where:
Base-Base interactions energy: -168.962
where: short stacking energy: -61.522
Base-Backbone interact. energy: -0.752
local terms energy: -116.744516
where:
bonds (distance) C4'-P energy: -27.383
bonds (distance) P-C4' energy: -26.157
flat angles C4'-P-C4' energy: -31.549
flat angles P-C4'-P energy: -17.279
tors. eta vs tors. theta energy: -14.377
Dist. restrs. and SS energy: 25.133 (S_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: 236
Temperature: 1.300000
Total energy: -142.457838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.457838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.255226 (E_RNA)
where:
Base-Base interactions energy: -56.795
where: short stacking energy: -48.508
Base-Backbone interact. energy: -0.037
local terms energy: -109.423257
where:
bonds (distance) C4'-P energy: -30.112
bonds (distance) P-C4' energy: -33.511
flat angles C4'-P-C4' energy: -27.730
flat angles P-C4'-P energy: -17.417
tors. eta vs tors. theta energy: -0.653
Dist. restrs. and SS energy: 23.797 (S_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: 236
Temperature: 1.350000
Total energy: -161.505896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.505896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.817056 (E_RNA)
where:
Base-Base interactions energy: -84.761
where: short stacking energy: -42.305
Base-Backbone interact. energy: -0.490
local terms energy: -89.565887
where:
bonds (distance) C4'-P energy: -25.084
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -16.900
flat angles P-C4'-P energy: -12.625
tors. eta vs tors. theta energy: -3.833
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 237
Temperature: 0.900000
Total energy: -526.091167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.091167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.134471 (E_RNA)
where:
Base-Base interactions energy: -374.095
where: short stacking energy: -143.228
Base-Backbone interact. energy: -0.036
local terms energy: -170.143375
where:
bonds (distance) C4'-P energy: -28.708
bonds (distance) P-C4' energy: -36.617
flat angles C4'-P-C4' energy: -39.714
flat angles P-C4'-P energy: -20.289
tors. eta vs tors. theta energy: -44.815
Dist. restrs. and SS energy: 17.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 237
Temperature: 0.950000
Total energy: -524.616860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.616860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.093585 (E_RNA)
where:
Base-Base interactions energy: -355.202
where: short stacking energy: -161.348
Base-Backbone interact. energy: -1.088
local terms energy: -183.294121
where:
bonds (distance) C4'-P energy: -34.989
bonds (distance) P-C4' energy: -38.865
flat angles C4'-P-C4' energy: -33.690
flat angles P-C4'-P energy: -28.098
tors. eta vs tors. theta energy: -47.652
Dist. restrs. and SS energy: 13.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.491 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 237
Temperature: 1.000000
Total energy: -470.227085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.227085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.362961 (E_RNA)
where:
Base-Base interactions energy: -327.107
where: short stacking energy: -144.581
Base-Backbone interact. energy: -0.967
local terms energy: -150.287982
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -29.901
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -27.497
tors. eta vs tors. theta energy: -40.106
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: 4, replica: 3
=====================================
Write number: 237
Temperature: 1.050000
Total energy: -414.129270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.129270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.142475 (E_RNA)
where:
Base-Base interactions energy: -284.768
where: short stacking energy: -104.986
Base-Backbone interact. energy: -1.343
local terms energy: -140.031141
where:
bonds (distance) C4'-P energy: -24.210
bonds (distance) P-C4' energy: -31.597
flat angles C4'-P-C4' energy: -37.743
flat angles P-C4'-P energy: -18.602
tors. eta vs tors. theta energy: -27.879
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: 5, replica: 10
=====================================
Write number: 237
Temperature: 1.100000
Total energy: -399.404162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.404162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.328551 (E_RNA)
where:
Base-Base interactions energy: -268.766
where: short stacking energy: -115.862
Base-Backbone interact. energy: -1.033
local terms energy: -144.530141
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -33.707
flat angles C4'-P-C4' energy: -36.383
flat angles P-C4'-P energy: -19.842
tors. eta vs tors. theta energy: -25.803
Dist. restrs. and SS energy: 14.924 (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: 7
=====================================
Write number: 237
Temperature: 1.150000
Total energy: -353.041169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.041169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.796711 (E_RNA)
where:
Base-Base interactions energy: -234.995
where: short stacking energy: -100.644
Base-Backbone interact. energy: -0.519
local terms energy: -130.282629
where:
bonds (distance) C4'-P energy: -24.738
bonds (distance) P-C4' energy: -36.737
flat angles C4'-P-C4' energy: -26.685
flat angles P-C4'-P energy: -15.964
tors. eta vs tors. theta energy: -26.158
Dist. restrs. and SS energy: 12.756 (S_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: -301.497515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.497515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.991380 (E_RNA)
where:
Base-Base interactions energy: -183.930
where: short stacking energy: -82.602
Base-Backbone interact. energy: -0.957
local terms energy: -136.104277
where:
bonds (distance) C4'-P energy: -34.655
bonds (distance) P-C4' energy: -34.897
flat angles C4'-P-C4' energy: -28.247
flat angles P-C4'-P energy: -18.852
tors. eta vs tors. theta energy: -19.453
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: 2
=====================================
Write number: 237
Temperature: 1.250000
Total energy: -223.009181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.009181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.651557 (E_RNA)
where:
Base-Base interactions energy: -125.357
where: short stacking energy: -57.160
Base-Backbone interact. energy: -0.885
local terms energy: -112.409840
where:
bonds (distance) C4'-P energy: -19.719
bonds (distance) P-C4' energy: -37.331
flat angles C4'-P-C4' energy: -21.541
flat angles P-C4'-P energy: -16.485
tors. eta vs tors. theta energy: -17.334
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: 9, replica: 5
=====================================
Write number: 237
Temperature: 1.300000
Total energy: -166.646212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.646212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.556661 (E_RNA)
where:
Base-Base interactions energy: -81.634
where: short stacking energy: -46.402
Base-Backbone interact. energy: -1.436
local terms energy: -95.486759
where:
bonds (distance) C4'-P energy: -32.339
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -12.462
flat angles P-C4'-P energy: -12.602
tors. eta vs tors. theta energy: -7.037
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: 10, replica: 6
=====================================
Write number: 237
Temperature: 1.350000
Total energy: -144.740185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.740185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.651534 (E_RNA)
where:
Base-Base interactions energy: -70.290
where: short stacking energy: -33.294
Base-Backbone interact. energy: -0.281
local terms energy: -92.079797
where:
bonds (distance) C4'-P energy: -24.216
bonds (distance) P-C4' energy: -34.329
flat angles C4'-P-C4' energy: -18.363
flat angles P-C4'-P energy: -19.010
tors. eta vs tors. theta energy: 3.839
Dist. restrs. and SS energy: 17.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 238
Temperature: 0.900000
Total energy: -529.278295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.278295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.828574 (E_RNA)
where:
Base-Base interactions energy: -366.660
where: short stacking energy: -158.721
Base-Backbone interact. energy: -1.622
local terms energy: -176.546574
where:
bonds (distance) C4'-P energy: -33.456
bonds (distance) P-C4' energy: -34.923
flat angles C4'-P-C4' energy: -35.808
flat angles P-C4'-P energy: -26.273
tors. eta vs tors. theta energy: -46.087
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: 2, replica: 4
=====================================
Write number: 238
Temperature: 0.950000
Total energy: -500.653753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.653753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.862830 (E_RNA)
where:
Base-Base interactions energy: -351.359
where: short stacking energy: -128.878
Base-Backbone interact. energy: -1.885
local terms energy: -163.618768
where:
bonds (distance) C4'-P energy: -34.309
bonds (distance) P-C4' energy: -36.156
flat angles C4'-P-C4' energy: -33.720
flat angles P-C4'-P energy: -20.510
tors. eta vs tors. theta energy: -38.924
Dist. restrs. and SS energy: 16.209 (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: 9
=====================================
Write number: 238
Temperature: 1.000000
Total energy: -473.260079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.260079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.664051 (E_RNA)
where:
Base-Base interactions energy: -320.621
where: short stacking energy: -131.672
Base-Backbone interact. energy: -1.184
local terms energy: -161.859143
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -26.353
tors. eta vs tors. theta energy: -38.362
Dist. restrs. and SS energy: 10.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 238
Temperature: 1.050000
Total energy: -423.516173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.516173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.852382 (E_RNA)
where:
Base-Base interactions energy: -305.637
where: short stacking energy: -127.293
Base-Backbone interact. energy: 0.200
local terms energy: -139.416179
where:
bonds (distance) C4'-P energy: -23.286
bonds (distance) P-C4' energy: -27.346
flat angles C4'-P-C4' energy: -32.904
flat angles P-C4'-P energy: -24.790
tors. eta vs tors. theta energy: -31.090
Dist. restrs. and SS energy: 21.336 (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: 10
=====================================
Write number: 238
Temperature: 1.100000
Total energy: -379.951606 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.951606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.958584 (E_RNA)
where:
Base-Base interactions energy: -259.763
where: short stacking energy: -110.473
Base-Backbone interact. energy: 1.699
local terms energy: -138.893953
where:
bonds (distance) C4'-P energy: -32.956
bonds (distance) P-C4' energy: -25.076
flat angles C4'-P-C4' energy: -34.174
flat angles P-C4'-P energy: -16.238
tors. eta vs tors. theta energy: -30.449
Dist. restrs. and SS energy: 17.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 238
Temperature: 1.150000
Total energy: -330.349484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.349484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.556985 (E_RNA)
where:
Base-Base interactions energy: -205.332
where: short stacking energy: -97.093
Base-Backbone interact. energy: -0.219
local terms energy: -142.005383
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -35.423
flat angles C4'-P-C4' energy: -30.089
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -28.434
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: 7, replica: 8
=====================================
Write number: 238
Temperature: 1.200000
Total energy: -307.768458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.768458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.211268 (E_RNA)
where:
Base-Base interactions energy: -197.317
where: short stacking energy: -94.987
Base-Backbone interact. energy: 3.409
local terms energy: -130.303224
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -24.783
flat angles C4'-P-C4' energy: -31.891
flat angles P-C4'-P energy: -15.016
tors. eta vs tors. theta energy: -29.126
Dist. restrs. and SS energy: 16.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 238
Temperature: 1.250000
Total energy: -186.423398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.423398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.692467 (E_RNA)
where:
Base-Base interactions energy: -102.362
where: short stacking energy: -54.613
Base-Backbone interact. energy: -0.176
local terms energy: -105.174910
where:
bonds (distance) C4'-P energy: -26.082
bonds (distance) P-C4' energy: -23.916
flat angles C4'-P-C4' energy: -24.700
flat angles P-C4'-P energy: -21.454
tors. eta vs tors. theta energy: -9.024
Dist. restrs. and SS energy: 21.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 238
Temperature: 1.300000
Total energy: -163.381064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.381064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.500441 (E_RNA)
where:
Base-Base interactions energy: -78.830
where: short stacking energy: -58.413
Base-Backbone interact. energy: -0.519
local terms energy: -108.150834
where:
bonds (distance) C4'-P energy: -26.080
bonds (distance) P-C4' energy: -28.002
flat angles C4'-P-C4' energy: -22.979
flat angles P-C4'-P energy: -24.945
tors. eta vs tors. theta energy: -6.145
Dist. restrs. and SS energy: 24.119 (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: 5
=====================================
Write number: 238
Temperature: 1.350000
Total energy: -195.317446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.317446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.385736 (E_RNA)
where:
Base-Base interactions energy: -109.827
where: short stacking energy: -68.765
Base-Backbone interact. energy: -2.444
local terms energy: -102.115235
where:
bonds (distance) C4'-P energy: -31.789
bonds (distance) P-C4' energy: -17.059
flat angles C4'-P-C4' energy: -24.357
flat angles P-C4'-P energy: -14.941
tors. eta vs tors. theta energy: -13.970
Dist. restrs. and SS energy: 19.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 239
Temperature: 0.900000
Total energy: -541.131504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.131504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.977978 (E_RNA)
where:
Base-Base interactions energy: -379.671
where: short stacking energy: -158.306
Base-Backbone interact. energy: -1.132
local terms energy: -174.476954
where:
bonds (distance) C4'-P energy: -32.925
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -37.580
flat angles P-C4'-P energy: -28.352
tors. eta vs tors. theta energy: -47.403
Dist. restrs. and SS energy: 13.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 239
Temperature: 0.950000
Total energy: -507.203763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.203763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.314418 (E_RNA)
where:
Base-Base interactions energy: -357.856
where: short stacking energy: -142.821
Base-Backbone interact. energy: -2.142
local terms energy: -161.316934
where:
bonds (distance) C4'-P energy: -36.148
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -32.574
flat angles P-C4'-P energy: -24.300
tors. eta vs tors. theta energy: -38.713
Dist. restrs. and SS energy: 14.111 (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: 9
=====================================
Write number: 239
Temperature: 1.000000
Total energy: -478.078356 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.078356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.120189 (E_RNA)
where:
Base-Base interactions energy: -328.460
where: short stacking energy: -143.036
Base-Backbone interact. energy: -0.649
local terms energy: -160.011958
where:
bonds (distance) C4'-P energy: -25.562
bonds (distance) P-C4' energy: -38.365
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -19.947
tors. eta vs tors. theta energy: -43.548
Dist. restrs. and SS energy: 11.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 239
Temperature: 1.050000
Total energy: -407.035934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.372721 (E_RNA)
where:
Base-Base interactions energy: -279.773
where: short stacking energy: -111.942
Base-Backbone interact. energy: -1.902
local terms energy: -139.697744
where:
bonds (distance) C4'-P energy: -26.643
bonds (distance) P-C4' energy: -36.153
flat angles C4'-P-C4' energy: -32.439
flat angles P-C4'-P energy: -16.253
tors. eta vs tors. theta energy: -28.210
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: 5, replica: 10
=====================================
Write number: 239
Temperature: 1.100000
Total energy: -390.427300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.427300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.759718 (E_RNA)
where:
Base-Base interactions energy: -274.057
where: short stacking energy: -111.313
Base-Backbone interact. energy: -0.890
local terms energy: -132.812867
where:
bonds (distance) C4'-P energy: -22.881
bonds (distance) P-C4' energy: -21.493
flat angles C4'-P-C4' energy: -33.859
flat angles P-C4'-P energy: -18.357
tors. eta vs tors. theta energy: -36.222
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: 6, replica: 7
=====================================
Write number: 239
Temperature: 1.150000
Total energy: -318.131479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.131479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.664160 (E_RNA)
where:
Base-Base interactions energy: -196.342
where: short stacking energy: -87.473
Base-Backbone interact. energy: -0.818
local terms energy: -136.504371
where:
bonds (distance) C4'-P energy: -24.527
bonds (distance) P-C4' energy: -31.797
flat angles C4'-P-C4' energy: -35.866
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -23.510
Dist. restrs. and SS energy: 15.533 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 239
Temperature: 1.200000
Total energy: -260.085307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.085307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.909324 (E_RNA)
where:
Base-Base interactions energy: -151.510
where: short stacking energy: -81.638
Base-Backbone interact. energy: -0.525
local terms energy: -124.874651
where:
bonds (distance) C4'-P energy: -31.859
bonds (distance) P-C4' energy: -26.190
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -16.164
tors. eta vs tors. theta energy: -19.807
Dist. restrs. and SS energy: 16.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 239
Temperature: 1.250000
Total energy: -156.181593 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.181593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.106227 (E_RNA)
where:
Base-Base interactions energy: -75.675
where: short stacking energy: -67.305
Base-Backbone interact. energy: 0.283
local terms energy: -97.714963
where:
bonds (distance) C4'-P energy: -33.662
bonds (distance) P-C4' energy: -26.285
flat angles C4'-P-C4' energy: -20.125
flat angles P-C4'-P energy: -17.025
tors. eta vs tors. theta energy: -0.617
Dist. restrs. and SS energy: 16.925 (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: 2
=====================================
Write number: 239
Temperature: 1.300000
Total energy: -192.690085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.690085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.005386 (E_RNA)
where:
Base-Base interactions energy: -116.060
where: short stacking energy: -52.323
Base-Backbone interact. energy: -0.419
local terms energy: -90.526790
where:
bonds (distance) C4'-P energy: -29.838
bonds (distance) P-C4' energy: -23.734
flat angles C4'-P-C4' energy: -23.210
flat angles P-C4'-P energy: -10.842
tors. eta vs tors. theta energy: -2.903
Dist. restrs. and SS energy: 14.315 (S_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: 239
Temperature: 1.350000
Total energy: -174.417716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.417716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.178748 (E_RNA)
where:
Base-Base interactions energy: -90.250
where: short stacking energy: -59.798
Base-Backbone interact. energy: -1.613
local terms energy: -99.316068
where:
bonds (distance) C4'-P energy: -27.001
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -16.732
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -6.673
Dist. restrs. and SS energy: 16.761 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 240
Temperature: 0.900000
Total energy: -541.747002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.747002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.927658 (E_RNA)
where:
Base-Base interactions energy: -377.307
where: short stacking energy: -158.349
Base-Backbone interact. energy: -3.262
local terms energy: -176.511332
where:
bonds (distance) C4'-P energy: -35.842
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -39.937
flat angles P-C4'-P energy: -23.350
tors. eta vs tors. theta energy: -47.404
Dist. restrs. and SS energy: 15.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 240
Temperature: 0.950000
Total energy: -502.833849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.833849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.050180 (E_RNA)
where:
Base-Base interactions energy: -347.600
where: short stacking energy: -129.343
Base-Backbone interact. energy: -0.697
local terms energy: -171.752636
where:
bonds (distance) C4'-P energy: -32.228
bonds (distance) P-C4' energy: -36.416
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -25.130
tors. eta vs tors. theta energy: -42.225
Dist. restrs. and SS energy: 17.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 240
Temperature: 1.000000
Total energy: -475.191216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.191216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.011495 (E_RNA)
where:
Base-Base interactions energy: -333.005
where: short stacking energy: -142.757
Base-Backbone interact. energy: 3.698
local terms energy: -155.704343
where:
bonds (distance) C4'-P energy: -25.365
bonds (distance) P-C4' energy: -34.726
flat angles C4'-P-C4' energy: -34.561
flat angles P-C4'-P energy: -20.461
tors. eta vs tors. theta energy: -40.592
Dist. restrs. and SS energy: 9.820 (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: 3
=====================================
Write number: 240
Temperature: 1.050000
Total energy: -415.609460 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.609460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.907207 (E_RNA)
where:
Base-Base interactions energy: -271.936
where: short stacking energy: -112.593
Base-Backbone interact. energy: -0.821
local terms energy: -154.150297
where:
bonds (distance) C4'-P energy: -33.980
bonds (distance) P-C4' energy: -29.273
flat angles C4'-P-C4' energy: -38.947
flat angles P-C4'-P energy: -24.600
tors. eta vs tors. theta energy: -27.350
Dist. restrs. and SS energy: 11.298 (S_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: 240
Temperature: 1.100000
Total energy: -391.714357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.714357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.395000 (E_RNA)
where:
Base-Base interactions energy: -267.680
where: short stacking energy: -115.845
Base-Backbone interact. energy: -0.665
local terms energy: -148.050095
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -34.130
flat angles C4'-P-C4' energy: -29.610
flat angles P-C4'-P energy: -25.575
tors. eta vs tors. theta energy: -33.100
Dist. restrs. and SS energy: 24.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 240
Temperature: 1.150000
Total energy: -334.893971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.893971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.884566 (E_RNA)
where:
Base-Base interactions energy: -209.325
where: short stacking energy: -97.729
Base-Backbone interact. energy: -0.299
local terms energy: -140.043776
where:
bonds (distance) C4'-P energy: -27.852
bonds (distance) P-C4' energy: -34.813
flat angles C4'-P-C4' energy: -29.133
flat angles P-C4'-P energy: -19.135
tors. eta vs tors. theta energy: -29.112
Dist. restrs. and SS energy: 13.991 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.783 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 240
Temperature: 1.200000
Total energy: -260.380010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.380010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.701905 (E_RNA)
where:
Base-Base interactions energy: -172.857
where: short stacking energy: -75.939
Base-Backbone interact. energy: -0.833
local terms energy: -107.011273
where:
bonds (distance) C4'-P energy: -22.198
bonds (distance) P-C4' energy: -21.887
flat angles C4'-P-C4' energy: -34.178
flat angles P-C4'-P energy: -20.497
tors. eta vs tors. theta energy: -8.252
Dist. restrs. and SS energy: 20.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 240
Temperature: 1.250000
Total energy: -181.242123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.242123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.245245 (E_RNA)
where:
Base-Base interactions energy: -92.698
where: short stacking energy: -61.766
Base-Backbone interact. energy: -2.155
local terms energy: -103.391943
where:
bonds (distance) C4'-P energy: -31.499
bonds (distance) P-C4' energy: -25.652
flat angles C4'-P-C4' energy: -27.062
flat angles P-C4'-P energy: -17.294
tors. eta vs tors. theta energy: -1.885
Dist. restrs. and SS energy: 17.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 240
Temperature: 1.300000
Total energy: -161.590870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.590870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.014289 (E_RNA)
where:
Base-Base interactions energy: -68.999
where: short stacking energy: -43.168
Base-Backbone interact. energy: -0.207
local terms energy: -101.808294
where:
bonds (distance) C4'-P energy: -28.816
bonds (distance) P-C4' energy: -26.723
flat angles C4'-P-C4' energy: -22.777
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -3.262
Dist. restrs. and SS energy: 9.423 (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: 240
Temperature: 1.350000
Total energy: -152.659949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.659949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.586931 (E_RNA)
where:
Base-Base interactions energy: -64.790
where: short stacking energy: -48.960
Base-Backbone interact. energy: -1.528
local terms energy: -102.269433
where:
bonds (distance) C4'-P energy: -32.712
bonds (distance) P-C4' energy: -29.059
flat angles C4'-P-C4' energy: -30.271
flat angles P-C4'-P energy: -10.030
tors. eta vs tors. theta energy: -0.197
Dist. restrs. and SS energy: 15.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 241
Temperature: 0.900000
Total energy: -544.730694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.730694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.104901 (E_RNA)
where:
Base-Base interactions energy: -375.499
where: short stacking energy: -156.195
Base-Backbone interact. energy: -2.399
local terms energy: -180.206889
where:
bonds (distance) C4'-P energy: -36.731
bonds (distance) P-C4' energy: -36.432
flat angles C4'-P-C4' energy: -36.290
flat angles P-C4'-P energy: -21.625
tors. eta vs tors. theta energy: -49.128
Dist. restrs. and SS energy: 13.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 241
Temperature: 0.950000
Total energy: -496.359586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.359586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.699095 (E_RNA)
where:
Base-Base interactions energy: -357.469
where: short stacking energy: -142.791
Base-Backbone interact. energy: -2.181
local terms energy: -156.036987
where:
bonds (distance) C4'-P energy: -29.242
bonds (distance) P-C4' energy: -33.270
flat angles C4'-P-C4' energy: -32.873
flat angles P-C4'-P energy: -22.010
tors. eta vs tors. theta energy: -38.642
Dist. restrs. and SS energy: 18.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 241
Temperature: 1.000000
Total energy: -476.628806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.628806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.724132 (E_RNA)
where:
Base-Base interactions energy: -324.713
where: short stacking energy: -140.105
Base-Backbone interact. energy: 0.177
local terms energy: -162.188817
where:
bonds (distance) C4'-P energy: -27.685
bonds (distance) P-C4' energy: -27.924
flat angles C4'-P-C4' energy: -33.501
flat angles P-C4'-P energy: -30.983
tors. eta vs tors. theta energy: -42.096
Dist. restrs. and SS energy: 10.095 (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: 10
=====================================
Write number: 241
Temperature: 1.050000
Total energy: -411.679311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.679311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.927361 (E_RNA)
where:
Base-Base interactions energy: -292.760
where: short stacking energy: -112.983
Base-Backbone interact. energy: -1.679
local terms energy: -138.488702
where:
bonds (distance) C4'-P energy: -32.426
bonds (distance) P-C4' energy: -27.303
flat angles C4'-P-C4' energy: -31.944
flat angles P-C4'-P energy: -22.281
tors. eta vs tors. theta energy: -24.536
Dist. restrs. and SS energy: 21.248 (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: 3
=====================================
Write number: 241
Temperature: 1.100000
Total energy: -385.402780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.402780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.665703 (E_RNA)
where:
Base-Base interactions energy: -264.942
where: short stacking energy: -105.436
Base-Backbone interact. energy: 1.650
local terms energy: -134.374054
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -31.300
flat angles C4'-P-C4' energy: -32.289
flat angles P-C4'-P energy: -17.104
tors. eta vs tors. theta energy: -29.573
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: 6, replica: 7
=====================================
Write number: 241
Temperature: 1.150000
Total energy: -335.527506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.527506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.153185 (E_RNA)
where:
Base-Base interactions energy: -212.647
where: short stacking energy: -111.648
Base-Backbone interact. energy: -0.908
local terms energy: -137.598219
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -17.647
flat angles C4'-P-C4' energy: -37.181
flat angles P-C4'-P energy: -23.541
tors. eta vs tors. theta energy: -30.289
Dist. restrs. and SS energy: 15.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 241
Temperature: 1.200000
Total energy: -247.531785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.531785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.873160 (E_RNA)
where:
Base-Base interactions energy: -158.137
where: short stacking energy: -78.619
Base-Backbone interact. energy: -1.439
local terms energy: -106.029814
where:
bonds (distance) C4'-P energy: -31.359
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -23.683
flat angles P-C4'-P energy: -16.447
tors. eta vs tors. theta energy: -6.476
Dist. restrs. and SS energy: 17.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 241
Temperature: 1.250000
Total energy: -180.467369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.467369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.275374 (E_RNA)
where:
Base-Base interactions energy: -87.474
where: short stacking energy: -38.953
Base-Backbone interact. energy: -0.226
local terms energy: -112.955921
where:
bonds (distance) C4'-P energy: -28.571
bonds (distance) P-C4' energy: -36.034
flat angles C4'-P-C4' energy: -27.246
flat angles P-C4'-P energy: -19.103
tors. eta vs tors. theta energy: -2.002
Dist. restrs. and SS energy: 19.808 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 241
Temperature: 1.300000
Total energy: -144.080094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.080094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.929028 (E_RNA)
where:
Base-Base interactions energy: -74.524
where: short stacking energy: -36.406
Base-Backbone interact. energy: -0.307
local terms energy: -82.097664
where:
bonds (distance) C4'-P energy: -24.837
bonds (distance) P-C4' energy: -26.525
flat angles C4'-P-C4' energy: -24.202
flat angles P-C4'-P energy: -11.561
tors. eta vs tors. theta energy: 5.027
Dist. restrs. and SS energy: 12.849 (S_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: 241
Temperature: 1.350000
Total energy: -139.152380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.152380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.012298 (E_RNA)
where:
Base-Base interactions energy: -50.032
where: short stacking energy: -42.793
Base-Backbone interact. energy: -1.977
local terms energy: -100.003246
where:
bonds (distance) C4'-P energy: -23.416
bonds (distance) P-C4' energy: -35.918
flat angles C4'-P-C4' energy: -27.388
flat angles P-C4'-P energy: -15.698
tors. eta vs tors. theta energy: 2.417
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 242
Temperature: 0.900000
Total energy: -531.212205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.212205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.598389 (E_RNA)
where:
Base-Base interactions energy: -385.411
where: short stacking energy: -138.007
Base-Backbone interact. energy: -3.023
local terms energy: -156.681928
where:
bonds (distance) C4'-P energy: -28.570
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -29.926
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -40.672
Dist. restrs. and SS energy: 11.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.517 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 242
Temperature: 0.950000
Total energy: -469.340204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.340204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.382710 (E_RNA)
where:
Base-Base interactions energy: -333.708
where: short stacking energy: -143.025
Base-Backbone interact. energy: 0.010
local terms energy: -152.028845
where:
bonds (distance) C4'-P energy: -29.276
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -32.087
flat angles P-C4'-P energy: -25.031
tors. eta vs tors. theta energy: -41.359
Dist. restrs. and SS energy: 16.043 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 242
Temperature: 1.000000
Total energy: -497.171544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.171544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.395581 (E_RNA)
where:
Base-Base interactions energy: -343.122
where: short stacking energy: -141.590
Base-Backbone interact. energy: -0.799
local terms energy: -162.474974
where:
bonds (distance) C4'-P energy: -23.755
bonds (distance) P-C4' energy: -34.062
flat angles C4'-P-C4' energy: -36.519
flat angles P-C4'-P energy: -27.029
tors. eta vs tors. theta energy: -41.111
Dist. restrs. and SS energy: 9.224 (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: 10
=====================================
Write number: 242
Temperature: 1.050000
Total energy: -414.626922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.626922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.675188 (E_RNA)
where:
Base-Base interactions energy: -287.672
where: short stacking energy: -131.678
Base-Backbone interact. energy: 1.523
local terms energy: -147.526388
where:
bonds (distance) C4'-P energy: -22.793
bonds (distance) P-C4' energy: -36.151
flat angles C4'-P-C4' energy: -32.884
flat angles P-C4'-P energy: -20.832
tors. eta vs tors. theta energy: -34.866
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: 5, replica: 3
=====================================
Write number: 242
Temperature: 1.100000
Total energy: -377.533662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.533662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.444711 (E_RNA)
where:
Base-Base interactions energy: -262.938
where: short stacking energy: -102.514
Base-Backbone interact. energy: -0.466
local terms energy: -125.040565
where:
bonds (distance) C4'-P energy: -35.330
bonds (distance) P-C4' energy: -28.044
flat angles C4'-P-C4' energy: -25.845
flat angles P-C4'-P energy: -19.124
tors. eta vs tors. theta energy: -16.697
Dist. restrs. and SS energy: 10.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 242
Temperature: 1.150000
Total energy: -320.506623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.506623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.936747 (E_RNA)
where:
Base-Base interactions energy: -219.666
where: short stacking energy: -95.776
Base-Backbone interact. energy: -0.969
local terms energy: -112.300921
where:
bonds (distance) C4'-P energy: -30.917
bonds (distance) P-C4' energy: -26.844
flat angles C4'-P-C4' energy: -21.900
flat angles P-C4'-P energy: -11.515
tors. eta vs tors. theta energy: -21.125
Dist. restrs. and SS energy: 12.430 (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: 8
=====================================
Write number: 242
Temperature: 1.200000
Total energy: -317.462284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.462284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.468820 (E_RNA)
where:
Base-Base interactions energy: -195.011
where: short stacking energy: -87.047
Base-Backbone interact. energy: 0.601
local terms energy: -133.299655
where:
bonds (distance) C4'-P energy: -33.972
bonds (distance) P-C4' energy: -30.364
flat angles C4'-P-C4' energy: -28.671
flat angles P-C4'-P energy: -14.054
tors. eta vs tors. theta energy: -26.238
Dist. restrs. and SS energy: 10.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 242
Temperature: 1.250000
Total energy: -193.920925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.920925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.249348 (E_RNA)
where:
Base-Base interactions energy: -97.343
where: short stacking energy: -44.920
Base-Backbone interact. energy: -0.380
local terms energy: -109.526870
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -30.191
flat angles C4'-P-C4' energy: -26.000
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -14.156
Dist. restrs. and SS energy: 13.328 (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: 5
=====================================
Write number: 242
Temperature: 1.300000
Total energy: -143.379203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.379203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.048998 (E_RNA)
where:
Base-Base interactions energy: -58.407
where: short stacking energy: -43.492
Base-Backbone interact. energy: 1.032
local terms energy: -102.673153
where:
bonds (distance) C4'-P energy: -27.428
bonds (distance) P-C4' energy: -25.346
flat angles C4'-P-C4' energy: -26.702
flat angles P-C4'-P energy: -18.938
tors. eta vs tors. theta energy: -4.259
Dist. restrs. and SS energy: 16.670 (S_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: 242
Temperature: 1.350000
Total energy: -141.454322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.454322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.196491 (E_RNA)
where:
Base-Base interactions energy: -60.760
where: short stacking energy: -43.272
Base-Backbone interact. energy: -1.115
local terms energy: -96.321545
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -30.785
flat angles C4'-P-C4' energy: -18.410
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: 2.150
Dist. restrs. and SS energy: 16.742 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 243
Temperature: 0.900000
Total energy: -545.946254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.946254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.875832 (E_RNA)
where:
Base-Base interactions energy: -406.164
where: short stacking energy: -136.273
Base-Backbone interact. energy: 1.307
local terms energy: -155.189040
where:
bonds (distance) C4'-P energy: -31.962
bonds (distance) P-C4' energy: -34.488
flat angles C4'-P-C4' energy: -30.714
flat angles P-C4'-P energy: -20.535
tors. eta vs tors. theta energy: -37.490
Dist. restrs. and SS energy: 12.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 243
Temperature: 0.950000
Total energy: -495.261943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.261943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.916542 (E_RNA)
where:
Base-Base interactions energy: -357.195
where: short stacking energy: -142.865
Base-Backbone interact. energy: -2.324
local terms energy: -151.397781
where:
bonds (distance) C4'-P energy: -27.725
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -31.838
flat angles P-C4'-P energy: -20.858
tors. eta vs tors. theta energy: -38.031
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: 3, replica: 9
=====================================
Write number: 243
Temperature: 1.000000
Total energy: -469.070257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.070257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.924322 (E_RNA)
where:
Base-Base interactions energy: -324.326
where: short stacking energy: -140.333
Base-Backbone interact. energy: -0.531
local terms energy: -161.067263
where:
bonds (distance) C4'-P energy: -24.560
bonds (distance) P-C4' energy: -38.283
flat angles C4'-P-C4' energy: -32.405
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -43.627
Dist. restrs. and SS energy: 16.854 (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: 3
=====================================
Write number: 243
Temperature: 1.050000
Total energy: -403.395950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.395950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.962198 (E_RNA)
where:
Base-Base interactions energy: -291.627
where: short stacking energy: -117.300
Base-Backbone interact. energy: -0.628
local terms energy: -121.707293
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -11.319
tors. eta vs tors. theta energy: -19.591
Dist. restrs. and SS energy: 10.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 243
Temperature: 1.100000
Total energy: -423.191377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.191377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.596692 (E_RNA)
where:
Base-Base interactions energy: -300.338
where: short stacking energy: -120.454
Base-Backbone interact. energy: 0.565
local terms energy: -142.823721
where:
bonds (distance) C4'-P energy: -20.345
bonds (distance) P-C4' energy: -35.326
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -25.813
tors. eta vs tors. theta energy: -30.803
Dist. restrs. and SS energy: 19.405 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 243
Temperature: 1.150000
Total energy: -321.887585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -321.887585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.635623 (E_RNA)
where:
Base-Base interactions energy: -205.269
where: short stacking energy: -79.515
Base-Backbone interact. energy: -1.335
local terms energy: -123.032006
where:
bonds (distance) C4'-P energy: -28.601
bonds (distance) P-C4' energy: -34.240
flat angles C4'-P-C4' energy: -27.356
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -15.577
Dist. restrs. and SS energy: 7.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 243
Temperature: 1.200000
Total energy: -296.763499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.763499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.151484 (E_RNA)
where:
Base-Base interactions energy: -186.797
where: short stacking energy: -91.778
Base-Backbone interact. energy: -0.303
local terms energy: -122.394010
where:
bonds (distance) C4'-P energy: -29.442
bonds (distance) P-C4' energy: -25.893
flat angles C4'-P-C4' energy: -28.194
flat angles P-C4'-P energy: -14.039
tors. eta vs tors. theta energy: -24.826
Dist. restrs. and SS energy: 12.388 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 243
Temperature: 1.250000
Total energy: -173.011807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.011807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.972595 (E_RNA)
where:
Base-Base interactions energy: -97.409
where: short stacking energy: -48.339
Base-Backbone interact. energy: 0.033
local terms energy: -94.687177
where:
bonds (distance) C4'-P energy: -23.999
bonds (distance) P-C4' energy: -32.628
flat angles C4'-P-C4' energy: -20.511
flat angles P-C4'-P energy: -18.335
tors. eta vs tors. theta energy: 0.786
Dist. restrs. and SS energy: 18.961 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 243
Temperature: 1.300000
Total energy: -154.291919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.291919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.760266 (E_RNA)
where:
Base-Base interactions energy: -64.282
where: short stacking energy: -45.573
Base-Backbone interact. energy: 1.100
local terms energy: -112.578665
where:
bonds (distance) C4'-P energy: -26.006
bonds (distance) P-C4' energy: -35.846
flat angles C4'-P-C4' energy: -32.216
flat angles P-C4'-P energy: -21.933
tors. eta vs tors. theta energy: 3.422
Dist. restrs. and SS energy: 21.468 (S_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: 243
Temperature: 1.350000
Total energy: -169.745311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.745311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.845137 (E_RNA)
where:
Base-Base interactions energy: -71.836
where: short stacking energy: -48.635
Base-Backbone interact. energy: -0.114
local terms energy: -112.894776
where:
bonds (distance) C4'-P energy: -26.322
bonds (distance) P-C4' energy: -40.599
flat angles C4'-P-C4' energy: -18.690
flat angles P-C4'-P energy: -18.561
tors. eta vs tors. theta energy: -8.722
Dist. restrs. and SS energy: 15.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 244
Temperature: 0.900000
Total energy: -531.778364 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.778364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.467332 (E_RNA)
where:
Base-Base interactions energy: -376.121
where: short stacking energy: -146.313
Base-Backbone interact. energy: -0.894
local terms energy: -168.451579
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -35.720
flat angles C4'-P-C4' energy: -33.049
flat angles P-C4'-P energy: -22.486
tors. eta vs tors. theta energy: -44.927
Dist. restrs. and SS energy: 13.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 244
Temperature: 0.950000
Total energy: -486.585846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.585846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.091451 (E_RNA)
where:
Base-Base interactions energy: -341.414
where: short stacking energy: -129.037
Base-Backbone interact. energy: 0.309
local terms energy: -162.739263
where:
bonds (distance) C4'-P energy: -32.617
bonds (distance) P-C4' energy: -34.664
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -24.439
tors. eta vs tors. theta energy: -37.198
Dist. restrs. and SS energy: 16.506 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 244
Temperature: 1.000000
Total energy: -502.124790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.124790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.105056 (E_RNA)
where:
Base-Base interactions energy: -355.260
where: short stacking energy: -153.357
Base-Backbone interact. energy: -1.582
local terms energy: -162.468275
where:
bonds (distance) C4'-P energy: -31.943
bonds (distance) P-C4' energy: -35.234
flat angles C4'-P-C4' energy: -34.203
flat angles P-C4'-P energy: -18.537
tors. eta vs tors. theta energy: -42.552
Dist. restrs. and SS energy: 15.980 (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: 3
=====================================
Write number: 244
Temperature: 1.050000
Total energy: -435.917837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.917837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.182063 (E_RNA)
where:
Base-Base interactions energy: -300.377
where: short stacking energy: -122.252
Base-Backbone interact. energy: -0.119
local terms energy: -144.686690
where:
bonds (distance) C4'-P energy: -28.937
bonds (distance) P-C4' energy: -33.243
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -27.049
tors. eta vs tors. theta energy: -28.255
Dist. restrs. and SS energy: 9.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 244
Temperature: 1.100000
Total energy: -426.695492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.695492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.321943 (E_RNA)
where:
Base-Base interactions energy: -289.580
where: short stacking energy: -125.010
Base-Backbone interact. energy: 0.051
local terms energy: -152.792517
where:
bonds (distance) C4'-P energy: -24.411
bonds (distance) P-C4' energy: -30.512
flat angles C4'-P-C4' energy: -33.867
flat angles P-C4'-P energy: -25.083
tors. eta vs tors. theta energy: -38.920
Dist. restrs. and SS energy: 15.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 244
Temperature: 1.150000
Total energy: -334.680195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.680195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.300104 (E_RNA)
where:
Base-Base interactions energy: -207.707
where: short stacking energy: -80.202
Base-Backbone interact. energy: 1.009
local terms energy: -140.602350
where:
bonds (distance) C4'-P energy: -32.363
bonds (distance) P-C4' energy: -34.801
flat angles C4'-P-C4' energy: -36.373
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -23.178
Dist. restrs. and SS energy: 12.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 244
Temperature: 1.200000
Total energy: -305.692561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.692561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.651488 (E_RNA)
where:
Base-Base interactions energy: -194.068
where: short stacking energy: -85.217
Base-Backbone interact. energy: 0.744
local terms energy: -130.326986
where:
bonds (distance) C4'-P energy: -28.394
bonds (distance) P-C4' energy: -30.550
flat angles C4'-P-C4' energy: -38.127
flat angles P-C4'-P energy: -13.462
tors. eta vs tors. theta energy: -19.794
Dist. restrs. and SS energy: 17.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 244
Temperature: 1.250000
Total energy: -175.183690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.183690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.511050 (E_RNA)
where:
Base-Base interactions energy: -101.016
where: short stacking energy: -44.647
Base-Backbone interact. energy: 4.468
local terms energy: -96.849461
where:
bonds (distance) C4'-P energy: -26.685
bonds (distance) P-C4' energy: -28.644
flat angles C4'-P-C4' energy: -27.109
flat angles P-C4'-P energy: -14.753
tors. eta vs tors. theta energy: 0.342
Dist. restrs. and SS energy: 17.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.887 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 244
Temperature: 1.300000
Total energy: -171.322536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.322536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.859745 (E_RNA)
where:
Base-Base interactions energy: -97.010
where: short stacking energy: -61.514
Base-Backbone interact. energy: 0.909
local terms energy: -90.758527
where:
bonds (distance) C4'-P energy: -18.602
bonds (distance) P-C4' energy: -33.977
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -15.806
tors. eta vs tors. theta energy: -2.586
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: 2
=====================================
Write number: 244
Temperature: 1.350000
Total energy: -162.528596 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.528596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.211448 (E_RNA)
where:
Base-Base interactions energy: -88.493
where: short stacking energy: -50.381
Base-Backbone interact. energy: 3.128
local terms energy: -86.845852
where:
bonds (distance) C4'-P energy: -21.215
bonds (distance) P-C4' energy: -26.368
flat angles C4'-P-C4' energy: -27.209
flat angles P-C4'-P energy: -11.477
tors. eta vs tors. theta energy: -0.577
Dist. restrs. and SS energy: 9.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 245
Temperature: 0.900000
Total energy: -535.810890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.810890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.087849 (E_RNA)
where:
Base-Base interactions energy: -378.116
where: short stacking energy: -132.337
Base-Backbone interact. energy: -3.813
local terms energy: -167.158815
where:
bonds (distance) C4'-P energy: -30.593
bonds (distance) P-C4' energy: -36.861
flat angles C4'-P-C4' energy: -31.872
flat angles P-C4'-P energy: -23.087
tors. eta vs tors. theta energy: -44.745
Dist. restrs. and SS energy: 13.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 245
Temperature: 0.950000
Total energy: -525.517759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.517759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.627557 (E_RNA)
where:
Base-Base interactions energy: -367.596
where: short stacking energy: -157.609
Base-Backbone interact. energy: -0.104
local terms energy: -168.451338
where:
bonds (distance) C4'-P energy: -30.079
bonds (distance) P-C4' energy: -31.748
flat angles C4'-P-C4' energy: -34.285
flat angles P-C4'-P energy: -26.482
tors. eta vs tors. theta energy: -45.857
Dist. restrs. and SS energy: 10.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 245
Temperature: 1.000000
Total energy: -496.100696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.100696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.715862 (E_RNA)
where:
Base-Base interactions energy: -369.109
where: short stacking energy: -151.547
Base-Backbone interact. energy: -0.982
local terms energy: -145.062588
where:
bonds (distance) C4'-P energy: -28.869
bonds (distance) P-C4' energy: -25.306
flat angles C4'-P-C4' energy: -26.470
flat angles P-C4'-P energy: -19.733
tors. eta vs tors. theta energy: -44.684
Dist. restrs. and SS energy: 18.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 245
Temperature: 1.050000
Total energy: -435.589975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.589975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.128255 (E_RNA)
where:
Base-Base interactions energy: -301.952
where: short stacking energy: -131.091
Base-Backbone interact. energy: 0.890
local terms energy: -154.065581
where:
bonds (distance) C4'-P energy: -36.055
bonds (distance) P-C4' energy: -25.976
flat angles C4'-P-C4' energy: -32.135
flat angles P-C4'-P energy: -19.619
tors. eta vs tors. theta energy: -40.281
Dist. restrs. and SS energy: 19.538 (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: 3
=====================================
Write number: 245
Temperature: 1.100000
Total energy: -404.734097 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.734097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.598549 (E_RNA)
where:
Base-Base interactions energy: -279.313
where: short stacking energy: -121.057
Base-Backbone interact. energy: -0.462
local terms energy: -137.823468
where:
bonds (distance) C4'-P energy: -30.243
bonds (distance) P-C4' energy: -31.296
flat angles C4'-P-C4' energy: -24.658
flat angles P-C4'-P energy: -23.268
tors. eta vs tors. theta energy: -28.359
Dist. restrs. and SS energy: 12.864 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 245
Temperature: 1.150000
Total energy: -355.481528 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.481528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.971548 (E_RNA)
where:
Base-Base interactions energy: -230.443
where: short stacking energy: -106.266
Base-Backbone interact. energy: -1.734
local terms energy: -138.795193
where:
bonds (distance) C4'-P energy: -21.829
bonds (distance) P-C4' energy: -35.921
flat angles C4'-P-C4' energy: -32.765
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -27.362
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: 7, replica: 8
=====================================
Write number: 245
Temperature: 1.200000
Total energy: -345.368010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.368010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.728286 (E_RNA)
where:
Base-Base interactions energy: -222.468
where: short stacking energy: -105.858
Base-Backbone interact. energy: -1.204
local terms energy: -131.056023
where:
bonds (distance) C4'-P energy: -30.173
bonds (distance) P-C4' energy: -33.482
flat angles C4'-P-C4' energy: -27.655
flat angles P-C4'-P energy: -22.940
tors. eta vs tors. theta energy: -16.808
Dist. restrs. and SS energy: 9.360 (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: 5
=====================================
Write number: 245
Temperature: 1.250000
Total energy: -166.883421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.883421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.750232 (E_RNA)
where:
Base-Base interactions energy: -91.787
where: short stacking energy: -46.469
Base-Backbone interact. energy: -3.748
local terms energy: -83.215846
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -31.104
flat angles C4'-P-C4' energy: -14.967
flat angles P-C4'-P energy: -9.061
tors. eta vs tors. theta energy: -1.505
Dist. restrs. and SS energy: 11.867 (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: 6
=====================================
Write number: 245
Temperature: 1.300000
Total energy: -184.125110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.125110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.003460 (E_RNA)
where:
Base-Base interactions energy: -97.314
where: short stacking energy: -62.174
Base-Backbone interact. energy: 0.546
local terms energy: -103.081800
where:
bonds (distance) C4'-P energy: -21.488
bonds (distance) P-C4' energy: -34.513
flat angles C4'-P-C4' energy: -27.983
flat angles P-C4'-P energy: -10.988
tors. eta vs tors. theta energy: -8.110
Dist. restrs. and SS energy: 14.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 245
Temperature: 1.350000
Total energy: -130.710771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.710771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.034789 (E_RNA)
where:
Base-Base interactions energy: -58.584
where: short stacking energy: -34.028
Base-Backbone interact. energy: -1.139
local terms energy: -87.311676
where:
bonds (distance) C4'-P energy: -26.071
bonds (distance) P-C4' energy: -31.056
flat angles C4'-P-C4' energy: -23.074
flat angles P-C4'-P energy: -15.026
tors. eta vs tors. theta energy: 7.916
Dist. restrs. and SS energy: 16.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 246
Temperature: 0.900000
Total energy: -537.622354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.622354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.426225 (E_RNA)
where:
Base-Base interactions energy: -365.765
where: short stacking energy: -155.140
Base-Backbone interact. energy: -1.014
local terms energy: -180.647504
where:
bonds (distance) C4'-P energy: -33.987
bonds (distance) P-C4' energy: -36.887
flat angles C4'-P-C4' energy: -40.156
flat angles P-C4'-P energy: -22.729
tors. eta vs tors. theta energy: -46.888
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: 2, replica: 1
=====================================
Write number: 246
Temperature: 0.950000
Total energy: -518.063155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.063155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.929374 (E_RNA)
where:
Base-Base interactions energy: -372.306
where: short stacking energy: -140.409
Base-Backbone interact. energy: -2.172
local terms energy: -157.451533
where:
bonds (distance) C4'-P energy: -19.343
bonds (distance) P-C4' energy: -32.633
flat angles C4'-P-C4' energy: -37.126
flat angles P-C4'-P energy: -24.004
tors. eta vs tors. theta energy: -44.346
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: 3, replica: 4
=====================================
Write number: 246
Temperature: 1.000000
Total energy: -485.246032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.246032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.501727 (E_RNA)
where:
Base-Base interactions energy: -338.155
where: short stacking energy: -143.794
Base-Backbone interact. energy: -2.914
local terms energy: -158.432308
where:
bonds (distance) C4'-P energy: -18.705
bonds (distance) P-C4' energy: -28.901
flat angles C4'-P-C4' energy: -37.735
flat angles P-C4'-P energy: -25.591
tors. eta vs tors. theta energy: -47.500
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: 4, replica: 10
=====================================
Write number: 246
Temperature: 1.050000
Total energy: -438.292689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.292689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.774112 (E_RNA)
where:
Base-Base interactions energy: -312.586
where: short stacking energy: -121.422
Base-Backbone interact. energy: -0.793
local terms energy: -143.395414
where:
bonds (distance) C4'-P energy: -34.208
bonds (distance) P-C4' energy: -26.670
flat angles C4'-P-C4' energy: -32.489
flat angles P-C4'-P energy: -21.642
tors. eta vs tors. theta energy: -28.386
Dist. restrs. and SS energy: 18.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 246
Temperature: 1.100000
Total energy: -401.505196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.505196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.795347 (E_RNA)
where:
Base-Base interactions energy: -281.193
where: short stacking energy: -113.806
Base-Backbone interact. energy: 1.635
local terms energy: -131.237604
where:
bonds (distance) C4'-P energy: -19.546
bonds (distance) P-C4' energy: -31.727
flat angles C4'-P-C4' energy: -23.179
flat angles P-C4'-P energy: -20.836
tors. eta vs tors. theta energy: -35.949
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: 6, replica: 7
=====================================
Write number: 246
Temperature: 1.150000
Total energy: -352.963145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.963145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.831387 (E_RNA)
where:
Base-Base interactions energy: -215.506
where: short stacking energy: -97.018
Base-Backbone interact. energy: -1.043
local terms energy: -149.282686
where:
bonds (distance) C4'-P energy: -32.918
bonds (distance) P-C4' energy: -37.874
flat angles C4'-P-C4' energy: -26.914
flat angles P-C4'-P energy: -13.807
tors. eta vs tors. theta energy: -37.770
Dist. restrs. and SS energy: 12.868 (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: 8
=====================================
Write number: 246
Temperature: 1.200000
Total energy: -336.022731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.022731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.081100 (E_RNA)
where:
Base-Base interactions energy: -230.356
where: short stacking energy: -95.741
Base-Backbone interact. energy: 0.462
local terms energy: -123.186513
where:
bonds (distance) C4'-P energy: -29.673
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -19.334
flat angles P-C4'-P energy: -14.557
tors. eta vs tors. theta energy: -31.185
Dist. restrs. and SS energy: 17.058 (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: 5
=====================================
Write number: 246
Temperature: 1.250000
Total energy: -187.517245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.517245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.267807 (E_RNA)
where:
Base-Base interactions energy: -95.095
where: short stacking energy: -63.224
Base-Backbone interact. energy: 0.090
local terms energy: -109.262351
where:
bonds (distance) C4'-P energy: -32.918
bonds (distance) P-C4' energy: -31.223
flat angles C4'-P-C4' energy: -26.381
flat angles P-C4'-P energy: -12.502
tors. eta vs tors. theta energy: -6.239
Dist. restrs. and SS energy: 16.751 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 246
Temperature: 1.300000
Total energy: -154.411031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.411031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.918239 (E_RNA)
where:
Base-Base interactions energy: -73.999
where: short stacking energy: -46.104
Base-Backbone interact. energy: 0.976
local terms energy: -94.895136
where:
bonds (distance) C4'-P energy: -24.144
bonds (distance) P-C4' energy: -30.090
flat angles C4'-P-C4' energy: -29.332
flat angles P-C4'-P energy: -7.134
tors. eta vs tors. theta energy: -4.195
Dist. restrs. and SS energy: 13.507 (S_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: 246
Temperature: 1.350000
Total energy: -140.204373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.204373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.042272 (E_RNA)
where:
Base-Base interactions energy: -74.284
where: short stacking energy: -39.514
Base-Backbone interact. energy: -1.166
local terms energy: -80.591983
where:
bonds (distance) C4'-P energy: -24.606
bonds (distance) P-C4' energy: -26.991
flat angles C4'-P-C4' energy: -21.680
flat angles P-C4'-P energy: -7.390
tors. eta vs tors. theta energy: 0.075
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 247
Temperature: 0.900000
Total energy: -541.799263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.799263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.612109 (E_RNA)
where:
Base-Base interactions energy: -379.454
where: short stacking energy: -159.702
Base-Backbone interact. energy: 0.204
local terms energy: -172.362741
where:
bonds (distance) C4'-P energy: -31.054
bonds (distance) P-C4' energy: -31.086
flat angles C4'-P-C4' energy: -35.961
flat angles P-C4'-P energy: -28.936
tors. eta vs tors. theta energy: -45.325
Dist. restrs. and SS energy: 9.813 (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: 1
=====================================
Write number: 247
Temperature: 0.950000
Total energy: -509.846083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.846083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.978883 (E_RNA)
where:
Base-Base interactions energy: -365.192
where: short stacking energy: -125.460
Base-Backbone interact. energy: -1.803
local terms energy: -154.984258
where:
bonds (distance) C4'-P energy: -32.327
bonds (distance) P-C4' energy: -36.258
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -18.365
tors. eta vs tors. theta energy: -32.248
Dist. restrs. and SS energy: 12.133 (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: 4
=====================================
Write number: 247
Temperature: 1.000000
Total energy: -469.646628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.646628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.207288 (E_RNA)
where:
Base-Base interactions energy: -329.211
where: short stacking energy: -151.286
Base-Backbone interact. energy: -0.812
local terms energy: -155.183950
where:
bonds (distance) C4'-P energy: -26.463
bonds (distance) P-C4' energy: -34.272
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -20.031
tors. eta vs tors. theta energy: -41.607
Dist. restrs. and SS energy: 15.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 247
Temperature: 1.050000
Total energy: -438.392942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.392942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.355816 (E_RNA)
where:
Base-Base interactions energy: -311.631
where: short stacking energy: -116.736
Base-Backbone interact. energy: 2.053
local terms energy: -146.777778
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -32.394
flat angles P-C4'-P energy: -22.461
tors. eta vs tors. theta energy: -34.754
Dist. restrs. and SS energy: 17.963 (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: 3
=====================================
Write number: 247
Temperature: 1.100000
Total energy: -401.210698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.210698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.370512 (E_RNA)
where:
Base-Base interactions energy: -271.404
where: short stacking energy: -100.305
Base-Backbone interact. energy: 2.126
local terms energy: -143.092770
where:
bonds (distance) C4'-P energy: -33.108
bonds (distance) P-C4' energy: -31.694
flat angles C4'-P-C4' energy: -30.927
flat angles P-C4'-P energy: -22.613
tors. eta vs tors. theta energy: -24.751
Dist. restrs. and SS energy: 11.160 (S_DIST_RNA)
chem. 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: -338.755200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.755200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.447100 (E_RNA)
where:
Base-Base interactions energy: -245.193
where: short stacking energy: -87.596
Base-Backbone interact. energy: -0.818
local terms energy: -111.645903
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -27.979
flat angles P-C4'-P energy: -14.708
tors. eta vs tors. theta energy: -11.787
Dist. restrs. and SS energy: 18.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 247
Temperature: 1.200000
Total energy: -315.593843 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.593843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.303551 (E_RNA)
where:
Base-Base interactions energy: -206.521
where: short stacking energy: -91.136
Base-Backbone interact. energy: -1.684
local terms energy: -124.098142
where:
bonds (distance) C4'-P energy: -29.189
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -24.105
flat angles P-C4'-P energy: -13.184
tors. eta vs tors. theta energy: -26.963
Dist. restrs. and SS energy: 16.710 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 247
Temperature: 1.250000
Total energy: -174.579445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.579445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.412742 (E_RNA)
where:
Base-Base interactions energy: -79.201
where: short stacking energy: -44.173
Base-Backbone interact. energy: 2.188
local terms energy: -109.400361
where:
bonds (distance) C4'-P energy: -25.628
bonds (distance) P-C4' energy: -30.750
flat angles C4'-P-C4' energy: -21.663
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -8.458
Dist. restrs. and SS energy: 11.833 (S_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: 247
Temperature: 1.300000
Total energy: -150.712815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.199403 (E_RNA)
where:
Base-Base interactions energy: -69.172
where: short stacking energy: -46.501
Base-Backbone interact. energy: 2.645
local terms energy: -95.672233
where:
bonds (distance) C4'-P energy: -38.551
bonds (distance) P-C4' energy: -23.023
flat angles C4'-P-C4' energy: -28.072
flat angles P-C4'-P energy: -5.897
tors. eta vs tors. theta energy: -0.129
Dist. restrs. and SS energy: 11.487 (S_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: 247
Temperature: 1.350000
Total energy: -148.693483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.693483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.390818 (E_RNA)
where:
Base-Base interactions energy: -68.615
where: short stacking energy: -52.617
Base-Backbone interact. energy: -0.435
local terms energy: -92.341201
where:
bonds (distance) C4'-P energy: -20.785
bonds (distance) P-C4' energy: -25.124
flat angles C4'-P-C4' energy: -27.018
flat angles P-C4'-P energy: -17.719
tors. eta vs tors. theta energy: -1.695
Dist. restrs. and SS energy: 12.697 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 248
Temperature: 0.900000
Total energy: -525.689518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.689518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.181135 (E_RNA)
where:
Base-Base interactions energy: -379.765
where: short stacking energy: -141.545
Base-Backbone interact. energy: -1.708
local terms energy: -159.090153
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -34.548
flat angles C4'-P-C4' energy: -35.398
flat angles P-C4'-P energy: -22.158
tors. eta vs tors. theta energy: -39.300
Dist. restrs. and SS energy: 14.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 248
Temperature: 0.950000
Total energy: -527.320693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.320693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.365837 (E_RNA)
where:
Base-Base interactions energy: -373.683
where: short stacking energy: -155.612
Base-Backbone interact. energy: 0.850
local terms energy: -166.533127
where:
bonds (distance) C4'-P energy: -26.845
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -37.857
flat angles P-C4'-P energy: -21.309
tors. eta vs tors. theta energy: -48.923
Dist. restrs. and SS energy: 12.045 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 248
Temperature: 1.000000
Total energy: -476.369894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.369894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.206426 (E_RNA)
where:
Base-Base interactions energy: -336.069
where: short stacking energy: -127.412
Base-Backbone interact. energy: -0.967
local terms energy: -154.169864
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -35.859
flat angles C4'-P-C4' energy: -34.336
flat angles P-C4'-P energy: -21.329
tors. eta vs tors. theta energy: -35.567
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: 4, replica: 10
=====================================
Write number: 248
Temperature: 1.050000
Total energy: -422.285306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.285306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.336198 (E_RNA)
where:
Base-Base interactions energy: -283.223
where: short stacking energy: -128.600
Base-Backbone interact. energy: -0.388
local terms energy: -154.724880
where:
bonds (distance) C4'-P energy: -27.610
bonds (distance) P-C4' energy: -37.493
flat angles C4'-P-C4' energy: -36.921
flat angles P-C4'-P energy: -24.734
tors. eta vs tors. theta energy: -27.968
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: 5, replica: 8
=====================================
Write number: 248
Temperature: 1.100000
Total energy: -405.197497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.197497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.678493 (E_RNA)
where:
Base-Base interactions energy: -267.822
where: short stacking energy: -114.131
Base-Backbone interact. energy: 0.270
local terms energy: -152.126329
where:
bonds (distance) C4'-P energy: -34.145
bonds (distance) P-C4' energy: -34.433
flat angles C4'-P-C4' energy: -26.989
flat angles P-C4'-P energy: -26.478
tors. eta vs tors. theta energy: -30.082
Dist. restrs. and SS energy: 14.481 (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: 3
=====================================
Write number: 248
Temperature: 1.150000
Total energy: -386.673486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.673486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.864315 (E_RNA)
where:
Base-Base interactions energy: -276.318
where: short stacking energy: -103.100
Base-Backbone interact. energy: -0.330
local terms energy: -121.216838
where:
bonds (distance) C4'-P energy: -27.354
bonds (distance) P-C4' energy: -31.623
flat angles C4'-P-C4' energy: -20.542
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -23.029
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: 7, replica: 7
=====================================
Write number: 248
Temperature: 1.200000
Total energy: -344.396646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.396646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.597459 (E_RNA)
where:
Base-Base interactions energy: -221.328
where: short stacking energy: -100.047
Base-Backbone interact. energy: -1.220
local terms energy: -139.049627
where:
bonds (distance) C4'-P energy: -31.244
bonds (distance) P-C4' energy: -33.281
flat angles C4'-P-C4' energy: -32.264
flat angles P-C4'-P energy: -19.408
tors. eta vs tors. theta energy: -22.852
Dist. restrs. and SS energy: 17.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 248
Temperature: 1.250000
Total energy: -190.080669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.080669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.451118 (E_RNA)
where:
Base-Base interactions energy: -98.791
where: short stacking energy: -41.566
Base-Backbone interact. energy: 0.137
local terms energy: -111.797521
where:
bonds (distance) C4'-P energy: -33.536
bonds (distance) P-C4' energy: -23.943
flat angles C4'-P-C4' energy: -25.460
flat angles P-C4'-P energy: -18.464
tors. eta vs tors. theta energy: -10.394
Dist. restrs. and SS energy: 20.370 (S_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: 248
Temperature: 1.300000
Total energy: -155.190380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.190380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.426400 (E_RNA)
where:
Base-Base interactions energy: -63.263
where: short stacking energy: -47.088
Base-Backbone interact. energy: 0.526
local terms energy: -109.690292
where:
bonds (distance) C4'-P energy: -28.875
bonds (distance) P-C4' energy: -32.186
flat angles C4'-P-C4' energy: -33.010
flat angles P-C4'-P energy: -8.298
tors. eta vs tors. theta energy: -7.321
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: 10, replica: 5
=====================================
Write number: 248
Temperature: 1.350000
Total energy: -132.668216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.668216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.380416 (E_RNA)
where:
Base-Base interactions energy: -53.147
where: short stacking energy: -27.117
Base-Backbone interact. energy: 2.230
local terms energy: -101.463178
where:
bonds (distance) C4'-P energy: -26.066
bonds (distance) P-C4' energy: -34.015
flat angles C4'-P-C4' energy: -28.347
flat angles P-C4'-P energy: -15.854
tors. eta vs tors. theta energy: 2.819
Dist. restrs. and SS energy: 19.712 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 249
Temperature: 0.900000
Total energy: -540.915699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.915699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.648862 (E_RNA)
where:
Base-Base interactions energy: -385.664
where: short stacking energy: -133.542
Base-Backbone interact. energy: -0.812
local terms energy: -167.172868
where:
bonds (distance) C4'-P energy: -32.683
bonds (distance) P-C4' energy: -34.904
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -19.159
tors. eta vs tors. theta energy: -45.923
Dist. restrs. and SS energy: 12.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 249
Temperature: 0.950000
Total energy: -485.577846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.577846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.884540 (E_RNA)
where:
Base-Base interactions energy: -337.728
where: short stacking energy: -154.725
Base-Backbone interact. energy: -0.688
local terms energy: -164.468764
where:
bonds (distance) C4'-P energy: -24.218
bonds (distance) P-C4' energy: -33.480
flat angles C4'-P-C4' energy: -32.676
flat angles P-C4'-P energy: -29.074
tors. eta vs tors. theta energy: -45.021
Dist. restrs. and SS energy: 17.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 249
Temperature: 1.000000
Total energy: -503.302938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.302938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.325376 (E_RNA)
where:
Base-Base interactions energy: -359.101
where: short stacking energy: -144.325
Base-Backbone interact. energy: 1.843
local terms energy: -157.067802
where:
bonds (distance) C4'-P energy: -25.285
bonds (distance) P-C4' energy: -27.387
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -23.378
tors. eta vs tors. theta energy: -47.794
Dist. restrs. and SS energy: 11.022 (S_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: 249
Temperature: 1.050000
Total energy: -428.576251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.576251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.638237 (E_RNA)
where:
Base-Base interactions energy: -290.323
where: short stacking energy: -125.388
Base-Backbone interact. energy: 2.577
local terms energy: -155.892173
where:
bonds (distance) C4'-P energy: -26.150
bonds (distance) P-C4' energy: -39.093
flat angles C4'-P-C4' energy: -28.299
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -38.185
Dist. restrs. and SS energy: 15.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 249
Temperature: 1.100000
Total energy: -400.269584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.269584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.391547 (E_RNA)
where:
Base-Base interactions energy: -273.144
where: short stacking energy: -107.260
Base-Backbone interact. energy: -0.279
local terms energy: -145.967983
where:
bonds (distance) C4'-P energy: -31.113
bonds (distance) P-C4' energy: -30.500
flat angles C4'-P-C4' energy: -30.039
flat angles P-C4'-P energy: -22.746
tors. eta vs tors. theta energy: -31.570
Dist. restrs. and SS energy: 19.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 249
Temperature: 1.150000
Total energy: -354.929009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.929009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.533401 (E_RNA)
where:
Base-Base interactions energy: -231.416
where: short stacking energy: -96.959
Base-Backbone interact. energy: 2.431
local terms energy: -135.548264
where:
bonds (distance) C4'-P energy: -25.229
bonds (distance) P-C4' energy: -40.351
flat angles C4'-P-C4' energy: -25.426
flat angles P-C4'-P energy: -24.697
tors. eta vs tors. theta energy: -19.845
Dist. restrs. and SS energy: 9.604 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 249
Temperature: 1.200000
Total energy: -283.728575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.728575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.534374 (E_RNA)
where:
Base-Base interactions energy: -173.507
where: short stacking energy: -65.033
Base-Backbone interact. energy: 2.256
local terms energy: -125.283109
where:
bonds (distance) C4'-P energy: -30.968
bonds (distance) P-C4' energy: -29.299
flat angles C4'-P-C4' energy: -31.384
flat angles P-C4'-P energy: -11.492
tors. eta vs tors. theta energy: -22.140
Dist. restrs. and SS energy: 12.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 249
Temperature: 1.250000
Total energy: -163.049073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.049073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.204612 (E_RNA)
where:
Base-Base interactions energy: -55.040
where: short stacking energy: -40.547
Base-Backbone interact. energy: 0.469
local terms energy: -118.633262
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -33.045
flat angles C4'-P-C4' energy: -33.922
flat angles P-C4'-P energy: -20.444
tors. eta vs tors. theta energy: -5.141
Dist. restrs. and SS energy: 10.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 249
Temperature: 1.300000
Total energy: -161.699007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.699007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.238172 (E_RNA)
where:
Base-Base interactions energy: -95.156
where: short stacking energy: -57.845
Base-Backbone interact. energy: 2.324
local terms energy: -92.406169
where:
bonds (distance) C4'-P energy: -29.732
bonds (distance) P-C4' energy: -31.131
flat angles C4'-P-C4' energy: -18.274
flat angles P-C4'-P energy: -7.801
tors. eta vs tors. theta energy: -5.470
Dist. restrs. and SS energy: 23.539 (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: 5
=====================================
Write number: 249
Temperature: 1.350000
Total energy: -156.409703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.409703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.844111 (E_RNA)
where:
Base-Base interactions energy: -71.391
where: short stacking energy: -51.196
Base-Backbone interact. energy: 0.984
local terms energy: -105.436792
where:
bonds (distance) C4'-P energy: -31.612
bonds (distance) P-C4' energy: -34.449
flat angles C4'-P-C4' energy: -26.101
flat angles P-C4'-P energy: -12.853
tors. eta vs tors. theta energy: -0.422
Dist. restrs. and SS energy: 19.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 250
Temperature: 0.900000
Total energy: -507.417108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.417108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.006384 (E_RNA)
where:
Base-Base interactions energy: -365.560
where: short stacking energy: -137.149
Base-Backbone interact. energy: -0.854
local terms energy: -156.591710
where:
bonds (distance) C4'-P energy: -31.673
bonds (distance) P-C4' energy: -37.047
flat angles C4'-P-C4' energy: -32.201
flat angles P-C4'-P energy: -18.411
tors. eta vs tors. theta energy: -37.259
Dist. restrs. and SS energy: 15.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 250
Temperature: 0.950000
Total energy: -490.550391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.550391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.614529 (E_RNA)
where:
Base-Base interactions energy: -337.784
where: short stacking energy: -142.230
Base-Backbone interact. energy: -0.578
local terms energy: -169.252800
where:
bonds (distance) C4'-P energy: -37.232
bonds (distance) P-C4' energy: -33.206
flat angles C4'-P-C4' energy: -32.338
flat angles P-C4'-P energy: -21.139
tors. eta vs tors. theta energy: -45.337
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: 3, replica: 8
=====================================
Write number: 250
Temperature: 1.000000
Total energy: -419.848911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.848911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.976987 (E_RNA)
where:
Base-Base interactions energy: -269.776
where: short stacking energy: -121.551
Base-Backbone interact. energy: 0.428
local terms energy: -162.629914
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -41.270
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -23.267
tors. eta vs tors. theta energy: -34.746
Dist. restrs. and SS energy: 12.128 (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: 9
=====================================
Write number: 250
Temperature: 1.050000
Total energy: -500.093997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.093997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.166444 (E_RNA)
where:
Base-Base interactions energy: -353.719
where: short stacking energy: -149.813
Base-Backbone interact. energy: 3.786
local terms energy: -161.320018
where:
bonds (distance) C4'-P energy: -29.006
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -38.943
flat angles P-C4'-P energy: -16.785
tors. eta vs tors. theta energy: -46.615
Dist. restrs. and SS energy: 11.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 250
Temperature: 1.100000
Total energy: -406.082287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.082287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.078531 (E_RNA)
where:
Base-Base interactions energy: -279.844
where: short stacking energy: -127.218
Base-Backbone interact. energy: -0.768
local terms energy: -140.465937
where:
bonds (distance) C4'-P energy: -19.533
bonds (distance) P-C4' energy: -28.490
flat angles C4'-P-C4' energy: -32.890
flat angles P-C4'-P energy: -24.452
tors. eta vs tors. theta energy: -35.101
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: 6, replica: 3
=====================================
Write number: 250
Temperature: 1.150000
Total energy: -353.911981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.911981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.037332 (E_RNA)
where:
Base-Base interactions energy: -238.415
where: short stacking energy: -77.194
Base-Backbone interact. energy: 2.432
local terms energy: -127.053983
where:
bonds (distance) C4'-P energy: -29.131
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -33.677
flat angles P-C4'-P energy: -19.881
tors. eta vs tors. theta energy: -15.521
Dist. restrs. and SS energy: 9.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 250
Temperature: 1.200000
Total energy: -296.231884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.231884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.355423 (E_RNA)
where:
Base-Base interactions energy: -197.622
where: short stacking energy: -89.635
Base-Backbone interact. energy: -1.689
local terms energy: -118.044560
where:
bonds (distance) C4'-P energy: -23.534
bonds (distance) P-C4' energy: -25.154
flat angles C4'-P-C4' energy: -23.330
flat angles P-C4'-P energy: -20.220
tors. eta vs tors. theta energy: -25.807
Dist. restrs. and SS energy: 21.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 250
Temperature: 1.250000
Total energy: -171.612163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.612163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.896520 (E_RNA)
where:
Base-Base interactions energy: -84.837
where: short stacking energy: -48.419
Base-Backbone interact. energy: -1.244
local terms energy: -98.887993
where:
bonds (distance) C4'-P energy: -26.390
bonds (distance) P-C4' energy: -36.145
flat angles C4'-P-C4' energy: -28.613
flat angles P-C4'-P energy: -4.376
tors. eta vs tors. theta energy: -3.364
Dist. restrs. and SS energy: 11.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.073 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 250
Temperature: 1.300000
Total energy: -164.151222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.151222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.772837 (E_RNA)
where:
Base-Base interactions energy: -73.860
where: short stacking energy: -47.036
Base-Backbone interact. energy: 0.311
local terms energy: -106.223608
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -28.846
flat angles P-C4'-P energy: -20.191
tors. eta vs tors. theta energy: 1.038
Dist. restrs. and SS energy: 15.622 (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: 2
=====================================
Write number: 250
Temperature: 1.350000
Total energy: -143.636403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.636403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.489339 (E_RNA)
where:
Base-Base interactions energy: -66.350
where: short stacking energy: -38.533
Base-Backbone interact. energy: 1.380
local terms energy: -92.519011
where:
bonds (distance) C4'-P energy: -29.279
bonds (distance) P-C4' energy: -25.669
flat angles C4'-P-C4' energy: -24.208
flat angles P-C4'-P energy: -14.969
tors. eta vs tors. theta energy: 1.606
Dist. restrs. and SS energy: 13.853 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 251
Temperature: 0.900000
Total energy: -524.415422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.415422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.705919 (E_RNA)
where:
Base-Base interactions energy: -367.234
where: short stacking energy: -146.558
Base-Backbone interact. energy: -2.262
local terms energy: -167.210243
where:
bonds (distance) C4'-P energy: -36.591
bonds (distance) P-C4' energy: -34.507
flat angles C4'-P-C4' energy: -33.444
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -41.774
Dist. restrs. and SS energy: 12.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 251
Temperature: 0.950000
Total energy: -515.860908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.860908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.843736 (E_RNA)
where:
Base-Base interactions energy: -359.826
where: short stacking energy: -155.268
Base-Backbone interact. energy: -1.094
local terms energy: -177.923729
where:
bonds (distance) C4'-P energy: -31.578
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -38.683
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -51.387
Dist. restrs. and SS energy: 22.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 251
Temperature: 1.000000
Total energy: -439.562340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.562340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.170337 (E_RNA)
where:
Base-Base interactions energy: -298.554
where: short stacking energy: -134.592
Base-Backbone interact. energy: -0.359
local terms energy: -158.257568
where:
bonds (distance) C4'-P energy: -29.851
bonds (distance) P-C4' energy: -35.429
flat angles C4'-P-C4' energy: -32.149
flat angles P-C4'-P energy: -24.590
tors. eta vs tors. theta energy: -36.238
Dist. restrs. and SS energy: 17.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 251
Temperature: 1.050000
Total energy: -496.691592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.691592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.923095 (E_RNA)
where:
Base-Base interactions energy: -350.621
where: short stacking energy: -152.983
Base-Backbone interact. energy: 0.243
local terms energy: -157.545339
where:
bonds (distance) C4'-P energy: -29.267
bonds (distance) P-C4' energy: -35.213
flat angles C4'-P-C4' energy: -29.346
flat angles P-C4'-P energy: -20.894
tors. eta vs tors. theta energy: -42.826
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: 251
Temperature: 1.100000
Total energy: -419.755464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.755464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.250263 (E_RNA)
where:
Base-Base interactions energy: -280.750
where: short stacking energy: -107.158
Base-Backbone interact. energy: 0.199
local terms energy: -151.699582
where:
bonds (distance) C4'-P energy: -24.370
bonds (distance) P-C4' energy: -29.421
flat angles C4'-P-C4' energy: -33.457
flat angles P-C4'-P energy: -30.506
tors. eta vs tors. theta energy: -33.946
Dist. restrs. and SS energy: 12.495 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 251
Temperature: 1.150000
Total energy: -361.541493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.541493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.091869 (E_RNA)
where:
Base-Base interactions energy: -240.400
where: short stacking energy: -88.221
Base-Backbone interact. energy: -1.411
local terms energy: -130.280514
where:
bonds (distance) C4'-P energy: -31.705
bonds (distance) P-C4' energy: -37.729
flat angles C4'-P-C4' energy: -22.464
flat angles P-C4'-P energy: -17.822
tors. eta vs tors. theta energy: -20.561
Dist. restrs. and SS energy: 10.550 (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: 7
=====================================
Write number: 251
Temperature: 1.200000
Total energy: -324.940154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.940154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.547781 (E_RNA)
where:
Base-Base interactions energy: -212.644
where: short stacking energy: -92.304
Base-Backbone interact. energy: -0.579
local terms energy: -133.325116
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -28.681
flat angles C4'-P-C4' energy: -32.692
flat angles P-C4'-P energy: -20.107
tors. eta vs tors. theta energy: -23.105
Dist. restrs. and SS energy: 21.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 251
Temperature: 1.250000
Total energy: -160.608093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.608093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.857208 (E_RNA)
where:
Base-Base interactions energy: -70.881
where: short stacking energy: -38.608
Base-Backbone interact. energy: -1.583
local terms energy: -102.393299
where:
bonds (distance) C4'-P energy: -34.637
bonds (distance) P-C4' energy: -33.446
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -7.053
tors. eta vs tors. theta energy: -1.053
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: 9, replica: 6
=====================================
Write number: 251
Temperature: 1.300000
Total energy: -166.177015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.177015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.785785 (E_RNA)
where:
Base-Base interactions energy: -77.361
where: short stacking energy: -29.302
Base-Backbone interact. energy: -2.626
local terms energy: -94.798877
where:
bonds (distance) C4'-P energy: -24.642
bonds (distance) P-C4' energy: -37.256
flat angles C4'-P-C4' energy: -24.359
flat angles P-C4'-P energy: -9.069
tors. eta vs tors. theta energy: 0.528
Dist. restrs. and SS energy: 8.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 251
Temperature: 1.350000
Total energy: -130.967211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.967211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.794048 (E_RNA)
where:
Base-Base interactions energy: -67.307
where: short stacking energy: -42.474
Base-Backbone interact. energy: -1.174
local terms energy: -80.312706
where:
bonds (distance) C4'-P energy: -26.264
bonds (distance) P-C4' energy: -26.552
flat angles C4'-P-C4' energy: -25.533
flat angles P-C4'-P energy: -0.414
tors. eta vs tors. theta energy: -1.550
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 252
Temperature: 0.900000
Total energy: -522.009759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.009759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.867756 (E_RNA)
where:
Base-Base interactions energy: -364.047
where: short stacking energy: -140.407
Base-Backbone interact. energy: -1.552
local terms energy: -169.521724
where:
bonds (distance) C4'-P energy: -32.764
bonds (distance) P-C4' energy: -36.973
flat angles C4'-P-C4' energy: -33.456
flat angles P-C4'-P energy: -21.547
tors. eta vs tors. theta energy: -44.782
Dist. restrs. and SS energy: 11.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.253 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 252
Temperature: 0.950000
Total energy: -524.497193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.497193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.421658 (E_RNA)
where:
Base-Base interactions energy: -365.028
where: short stacking energy: -143.298
Base-Backbone interact. energy: -2.247
local terms energy: -177.147511
where:
bonds (distance) C4'-P energy: -31.536
bonds (distance) P-C4' energy: -36.210
flat angles C4'-P-C4' energy: -38.005
flat angles P-C4'-P energy: -21.173
tors. eta vs tors. theta energy: -50.224
Dist. restrs. and SS energy: 19.924 (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: 9
=====================================
Write number: 252
Temperature: 1.000000
Total energy: -527.370236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.370236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.703932 (E_RNA)
where:
Base-Base interactions energy: -364.933
where: short stacking energy: -144.202
Base-Backbone interact. energy: -1.896
local terms energy: -169.875323
where:
bonds (distance) C4'-P energy: -30.228
bonds (distance) P-C4' energy: -31.489
flat angles C4'-P-C4' energy: -39.514
flat angles P-C4'-P energy: -24.245
tors. eta vs tors. theta energy: -44.400
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: 8
=====================================
Write number: 252
Temperature: 1.050000
Total energy: -409.318445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.318445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.101078 (E_RNA)
where:
Base-Base interactions energy: -273.083
where: short stacking energy: -116.875
Base-Backbone interact. energy: 0.208
local terms energy: -151.225993
where:
bonds (distance) C4'-P energy: -34.126
bonds (distance) P-C4' energy: -33.774
flat angles C4'-P-C4' energy: -31.133
flat angles P-C4'-P energy: -15.162
tors. eta vs tors. theta energy: -37.031
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: 5, replica: 10
=====================================
Write number: 252
Temperature: 1.100000
Total energy: -413.072424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.072424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.799881 (E_RNA)
where:
Base-Base interactions energy: -293.780
where: short stacking energy: -117.358
Base-Backbone interact. energy: 0.083
local terms energy: -132.103518
where:
bonds (distance) C4'-P energy: -29.602
bonds (distance) P-C4' energy: -19.754
flat angles C4'-P-C4' energy: -30.297
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -31.957
Dist. restrs. and SS energy: 12.727 (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: 3
=====================================
Write number: 252
Temperature: 1.150000
Total energy: -357.620326 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.620326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.805384 (E_RNA)
where:
Base-Base interactions energy: -234.749
where: short stacking energy: -87.795
Base-Backbone interact. energy: -1.464
local terms energy: -131.592636
where:
bonds (distance) C4'-P energy: -32.265
bonds (distance) P-C4' energy: -34.045
flat angles C4'-P-C4' energy: -33.733
flat angles P-C4'-P energy: -15.780
tors. eta vs tors. theta energy: -15.770
Dist. restrs. and SS energy: 10.185 (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: 7
=====================================
Write number: 252
Temperature: 1.200000
Total energy: -267.759909 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.759909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.572742 (E_RNA)
where:
Base-Base interactions energy: -167.405
where: short stacking energy: -75.206
Base-Backbone interact. energy: -0.732
local terms energy: -121.435728
where:
bonds (distance) C4'-P energy: -28.219
bonds (distance) P-C4' energy: -29.373
flat angles C4'-P-C4' energy: -27.085
flat angles P-C4'-P energy: -10.911
tors. eta vs tors. theta energy: -25.848
Dist. restrs. and SS energy: 21.813 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 252
Temperature: 1.250000
Total energy: -172.165589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.165589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.789254 (E_RNA)
where:
Base-Base interactions energy: -80.569
where: short stacking energy: -59.159
Base-Backbone interact. energy: -1.097
local terms energy: -103.123182
where:
bonds (distance) C4'-P energy: -22.777
bonds (distance) P-C4' energy: -34.762
flat angles C4'-P-C4' energy: -22.191
flat angles P-C4'-P energy: -12.524
tors. eta vs tors. theta energy: -10.869
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: 9, replica: 6
=====================================
Write number: 252
Temperature: 1.300000
Total energy: -185.368490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.368490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.128081 (E_RNA)
where:
Base-Base interactions energy: -83.732
where: short stacking energy: -58.337
Base-Backbone interact. energy: 0.535
local terms energy: -115.930393
where:
bonds (distance) C4'-P energy: -25.038
bonds (distance) P-C4' energy: -35.564
flat angles C4'-P-C4' energy: -27.613
flat angles P-C4'-P energy: -16.623
tors. eta vs tors. theta energy: -11.092
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: 10, replica: 2
=====================================
Write number: 252
Temperature: 1.350000
Total energy: -145.907969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.907969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.592358 (E_RNA)
where:
Base-Base interactions energy: -72.291
where: short stacking energy: -51.724
Base-Backbone interact. energy: -2.161
local terms energy: -89.140487
where:
bonds (distance) C4'-P energy: -17.730
bonds (distance) P-C4' energy: -33.151
flat angles C4'-P-C4' energy: -25.650
flat angles P-C4'-P energy: -15.691
tors. eta vs tors. theta energy: 3.082
Dist. restrs. and SS energy: 17.684 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 253
Temperature: 0.900000
Total energy: -513.726283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.726283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.294188 (E_RNA)
where:
Base-Base interactions energy: -362.498
where: short stacking energy: -148.499
Base-Backbone interact. energy: -1.936
local terms energy: -159.860532
where:
bonds (distance) C4'-P energy: -30.335
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -37.441
flat angles P-C4'-P energy: -18.859
tors. eta vs tors. theta energy: -42.121
Dist. restrs. and SS energy: 10.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 253
Temperature: 0.950000
Total energy: -525.179116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.179116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.459900 (E_RNA)
where:
Base-Base interactions energy: -373.726
where: short stacking energy: -166.097
Base-Backbone interact. energy: 0.117
local terms energy: -172.850216
where:
bonds (distance) C4'-P energy: -27.442
bonds (distance) P-C4' energy: -33.264
flat angles C4'-P-C4' energy: -36.330
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 21.281 (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: 253
Temperature: 1.000000
Total energy: -520.607749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.607749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.515909 (E_RNA)
where:
Base-Base interactions energy: -364.219
where: short stacking energy: -157.136
Base-Backbone interact. energy: -2.117
local terms energy: -165.180125
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -33.537
flat angles C4'-P-C4' energy: -34.141
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -42.877
Dist. restrs. and SS energy: 10.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 253
Temperature: 1.050000
Total energy: -430.545230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.545230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.299908 (E_RNA)
where:
Base-Base interactions energy: -302.206
where: short stacking energy: -118.125
Base-Backbone interact. energy: -0.649
local terms energy: -144.444847
where:
bonds (distance) C4'-P energy: -27.964
bonds (distance) P-C4' energy: -31.085
flat angles C4'-P-C4' energy: -28.521
flat angles P-C4'-P energy: -22.564
tors. eta vs tors. theta energy: -34.311
Dist. restrs. and SS energy: 16.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 253
Temperature: 1.100000
Total energy: -395.362341 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.362341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.665296 (E_RNA)
where:
Base-Base interactions energy: -280.450
where: short stacking energy: -113.557
Base-Backbone interact. energy: -0.371
local terms energy: -131.844686
where:
bonds (distance) C4'-P energy: -22.846
bonds (distance) P-C4' energy: -30.041
flat angles C4'-P-C4' energy: -30.254
flat angles P-C4'-P energy: -16.945
tors. eta vs tors. theta energy: -31.759
Dist. restrs. and SS energy: 17.303 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 253
Temperature: 1.150000
Total energy: -361.358812 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.358812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.584866 (E_RNA)
where:
Base-Base interactions energy: -243.827
where: short stacking energy: -85.941
Base-Backbone interact. energy: -2.478
local terms energy: -124.279763
where:
bonds (distance) C4'-P energy: -26.458
bonds (distance) P-C4' energy: -25.179
flat angles C4'-P-C4' energy: -34.238
flat angles P-C4'-P energy: -19.325
tors. eta vs tors. theta energy: -19.079
Dist. restrs. and SS energy: 9.226 (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: 7
=====================================
Write number: 253
Temperature: 1.200000
Total energy: -311.050107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.050107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.051574 (E_RNA)
where:
Base-Base interactions energy: -210.829
where: short stacking energy: -95.098
Base-Backbone interact. energy: -0.237
local terms energy: -119.109646
where:
bonds (distance) C4'-P energy: -25.895
bonds (distance) P-C4' energy: -25.448
flat angles C4'-P-C4' energy: -30.631
flat angles P-C4'-P energy: -12.378
tors. eta vs tors. theta energy: -24.758
Dist. restrs. and SS energy: 19.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 253
Temperature: 1.250000
Total energy: -215.004140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.004140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -230.360873 (E_RNA)
where:
Base-Base interactions energy: -122.373
where: short stacking energy: -67.562
Base-Backbone interact. energy: -0.592
local terms energy: -107.395527
where:
bonds (distance) C4'-P energy: -35.322
bonds (distance) P-C4' energy: -29.929
flat angles C4'-P-C4' energy: -19.416
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: 0.222
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: 9, replica: 5
=====================================
Write number: 253
Temperature: 1.300000
Total energy: -163.843874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.843874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.837731 (E_RNA)
where:
Base-Base interactions energy: -80.747
where: short stacking energy: -42.738
Base-Backbone interact. energy: -1.251
local terms energy: -95.972325
where:
bonds (distance) C4'-P energy: -31.884
bonds (distance) P-C4' energy: -24.323
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: 4.790
Dist. restrs. and SS energy: 12.994 (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: 2
=====================================
Write number: 253
Temperature: 1.350000
Total energy: -148.999819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.999819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.404089 (E_RNA)
where:
Base-Base interactions energy: -67.371
where: short stacking energy: -46.376
Base-Backbone interact. energy: -0.247
local terms energy: -91.785637
where:
bonds (distance) C4'-P energy: -23.717
bonds (distance) P-C4' energy: -28.237
flat angles C4'-P-C4' energy: -18.393
flat angles P-C4'-P energy: -18.918
tors. eta vs tors. theta energy: -2.519
Dist. restrs. and SS energy: 10.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 254
Temperature: 0.900000
Total energy: -528.163927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.163927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.388955 (E_RNA)
where:
Base-Base interactions energy: -371.894
where: short stacking energy: -147.183
Base-Backbone interact. energy: -3.578
local terms energy: -170.917091
where:
bonds (distance) C4'-P energy: -34.514
bonds (distance) P-C4' energy: -34.879
flat angles C4'-P-C4' energy: -36.013
flat angles P-C4'-P energy: -20.378
tors. eta vs tors. theta energy: -45.132
Dist. restrs. and SS energy: 18.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 254
Temperature: 0.950000
Total energy: -517.997757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.997757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.192868 (E_RNA)
where:
Base-Base interactions energy: -377.598
where: short stacking energy: -132.596
Base-Backbone interact. energy: -0.843
local terms energy: -152.751673
where:
bonds (distance) C4'-P energy: -29.926
bonds (distance) P-C4' energy: -32.570
flat angles C4'-P-C4' energy: -31.749
flat angles P-C4'-P energy: -17.618
tors. eta vs tors. theta energy: -40.888
Dist. restrs. and SS energy: 13.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 254
Temperature: 1.000000
Total energy: -513.660000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.660000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.680135 (E_RNA)
where:
Base-Base interactions energy: -362.836
where: short stacking energy: -148.965
Base-Backbone interact. energy: -0.571
local terms energy: -159.273007
where:
bonds (distance) C4'-P energy: -29.830
bonds (distance) P-C4' energy: -23.465
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -28.056
tors. eta vs tors. theta energy: -42.926
Dist. restrs. and SS energy: 9.020 (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: 10
=====================================
Write number: 254
Temperature: 1.050000
Total energy: -439.945608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.945608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.474856 (E_RNA)
where:
Base-Base interactions energy: -305.540
where: short stacking energy: -112.246
Base-Backbone interact. energy: -1.241
local terms energy: -146.694370
where:
bonds (distance) C4'-P energy: -23.716
bonds (distance) P-C4' energy: -37.041
flat angles C4'-P-C4' energy: -34.601
flat angles P-C4'-P energy: -23.627
tors. eta vs tors. theta energy: -27.710
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: 5, replica: 8
=====================================
Write number: 254
Temperature: 1.100000
Total energy: -426.319193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.319193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.775851 (E_RNA)
where:
Base-Base interactions energy: -294.453
where: short stacking energy: -136.214
Base-Backbone interact. energy: 0.049
local terms energy: -146.371063
where:
bonds (distance) C4'-P energy: -29.091
bonds (distance) P-C4' energy: -30.665
flat angles C4'-P-C4' energy: -25.069
flat angles P-C4'-P energy: -16.851
tors. eta vs tors. theta energy: -44.695
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: 6, replica: 3
=====================================
Write number: 254
Temperature: 1.150000
Total energy: -342.418830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.418830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.321836 (E_RNA)
where:
Base-Base interactions energy: -232.459
where: short stacking energy: -91.887
Base-Backbone interact. energy: 0.459
local terms energy: -121.321921
where:
bonds (distance) C4'-P energy: -26.507
bonds (distance) P-C4' energy: -34.696
flat angles C4'-P-C4' energy: -29.686
flat angles P-C4'-P energy: -16.660
tors. eta vs tors. theta energy: -13.772
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: 7, replica: 7
=====================================
Write number: 254
Temperature: 1.200000
Total energy: -318.312030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.312030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.142182 (E_RNA)
where:
Base-Base interactions energy: -210.114
where: short stacking energy: -93.065
Base-Backbone interact. energy: -1.167
local terms energy: -120.861343
where:
bonds (distance) C4'-P energy: -25.603
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -23.423
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: -28.079
Dist. restrs. and SS energy: 13.830 (S_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: 254
Temperature: 1.250000
Total energy: -203.678842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.678842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.609025 (E_RNA)
where:
Base-Base interactions energy: -106.925
where: short stacking energy: -65.493
Base-Backbone interact. energy: -0.284
local terms energy: -112.400189
where:
bonds (distance) C4'-P energy: -24.250
bonds (distance) P-C4' energy: -36.828
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -11.147
tors. eta vs tors. theta energy: -9.645
Dist. restrs. and SS energy: 15.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 254
Temperature: 1.300000
Total energy: -149.517601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.517601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.555578 (E_RNA)
where:
Base-Base interactions energy: -61.945
where: short stacking energy: -59.958
Base-Backbone interact. energy: -0.714
local terms energy: -101.896282
where:
bonds (distance) C4'-P energy: -30.314
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -22.196
flat angles P-C4'-P energy: -16.267
tors. eta vs tors. theta energy: -6.930
Dist. restrs. and SS energy: 15.038 (S_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: 254
Temperature: 1.350000
Total energy: -156.989972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.989972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.845115 (E_RNA)
where:
Base-Base interactions energy: -68.486
where: short stacking energy: -53.549
Base-Backbone interact. energy: 0.516
local terms energy: -99.875679
where:
bonds (distance) C4'-P energy: -26.659
bonds (distance) P-C4' energy: -35.153
flat angles C4'-P-C4' energy: -14.535
flat angles P-C4'-P energy: -15.824
tors. eta vs tors. theta energy: -7.704
Dist. restrs. and SS energy: 10.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 255
Temperature: 0.900000
Total energy: -520.767866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.767866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.052844 (E_RNA)
where:
Base-Base interactions energy: -354.066
where: short stacking energy: -147.138
Base-Backbone interact. energy: -2.006
local terms energy: -181.096880
where:
bonds (distance) C4'-P energy: -36.982
bonds (distance) P-C4' energy: -36.457
flat angles C4'-P-C4' energy: -38.189
flat angles P-C4'-P energy: -21.614
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 16.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 255
Temperature: 0.950000
Total energy: -522.342336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.342336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.726509 (E_RNA)
where:
Base-Base interactions energy: -364.356
where: short stacking energy: -146.998
Base-Backbone interact. energy: -0.520
local terms energy: -170.851282
where:
bonds (distance) C4'-P energy: -28.715
bonds (distance) P-C4' energy: -34.310
flat angles C4'-P-C4' energy: -34.960
flat angles P-C4'-P energy: -30.900
tors. eta vs tors. theta energy: -41.966
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: 3, replica: 1
=====================================
Write number: 255
Temperature: 1.000000
Total energy: -504.372946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.372946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.205002 (E_RNA)
where:
Base-Base interactions energy: -372.134
where: short stacking energy: -128.634
Base-Backbone interact. energy: -1.535
local terms energy: -142.536277
where:
bonds (distance) C4'-P energy: -29.076
bonds (distance) P-C4' energy: -27.942
flat angles C4'-P-C4' energy: -24.104
flat angles P-C4'-P energy: -21.433
tors. eta vs tors. theta energy: -39.981
Dist. restrs. and SS energy: 11.832 (S_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: 255
Temperature: 1.050000
Total energy: -438.137644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.137644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.717060 (E_RNA)
where:
Base-Base interactions energy: -303.268
where: short stacking energy: -118.532
Base-Backbone interact. energy: 0.557
local terms energy: -149.006498
where:
bonds (distance) C4'-P energy: -31.346
bonds (distance) P-C4' energy: -30.690
flat angles C4'-P-C4' energy: -33.750
flat angles P-C4'-P energy: -22.671
tors. eta vs tors. theta energy: -30.549
Dist. restrs. and SS energy: 13.579 (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: 255
Temperature: 1.100000
Total energy: -402.344808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.344808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.308446 (E_RNA)
where:
Base-Base interactions energy: -270.750
where: short stacking energy: -108.906
Base-Backbone interact. energy: -0.729
local terms energy: -151.830083
where:
bonds (distance) C4'-P energy: -31.901
bonds (distance) P-C4' energy: -36.112
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -21.581
tors. eta vs tors. theta energy: -35.648
Dist. restrs. and SS energy: 20.964 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 255
Temperature: 1.150000
Total energy: -337.102592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -337.102592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -353.936157 (E_RNA)
where:
Base-Base interactions energy: -222.963
where: short stacking energy: -92.809
Base-Backbone interact. energy: -0.827
local terms energy: -130.146071
where:
bonds (distance) C4'-P energy: -33.280
bonds (distance) P-C4' energy: -32.958
flat angles C4'-P-C4' energy: -29.858
flat angles P-C4'-P energy: -22.178
tors. eta vs tors. theta energy: -11.873
Dist. restrs. and SS energy: 16.834 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 255
Temperature: 1.200000
Total energy: -270.005269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.005269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.128957 (E_RNA)
where:
Base-Base interactions energy: -170.322
where: short stacking energy: -64.228
Base-Backbone interact. energy: -0.623
local terms energy: -112.183894
where:
bonds (distance) C4'-P energy: -29.253
bonds (distance) P-C4' energy: -33.350
flat angles C4'-P-C4' energy: -22.539
flat angles P-C4'-P energy: -14.613
tors. eta vs tors. theta energy: -12.429
Dist. restrs. and SS energy: 13.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 255
Temperature: 1.250000
Total energy: -193.152450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.152450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.092367 (E_RNA)
where:
Base-Base interactions energy: -95.465
where: short stacking energy: -54.071
Base-Backbone interact. energy: -0.792
local terms energy: -107.834727
where:
bonds (distance) C4'-P energy: -20.629
bonds (distance) P-C4' energy: -29.203
flat angles C4'-P-C4' energy: -29.074
flat angles P-C4'-P energy: -24.701
tors. eta vs tors. theta energy: -4.228
Dist. restrs. and SS energy: 10.940 (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: 6
=====================================
Write number: 255
Temperature: 1.300000
Total energy: -159.763846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.763846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.800427 (E_RNA)
where:
Base-Base interactions energy: -70.389
where: short stacking energy: -37.587
Base-Backbone interact. energy: -0.847
local terms energy: -98.564003
where:
bonds (distance) C4'-P energy: -27.732
bonds (distance) P-C4' energy: -29.737
flat angles C4'-P-C4' energy: -28.723
flat angles P-C4'-P energy: -14.020
tors. eta vs tors. theta energy: 1.648
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: 10, replica: 5
=====================================
Write number: 255
Temperature: 1.350000
Total energy: -145.793977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.793977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.134276 (E_RNA)
where:
Base-Base interactions energy: -74.425
where: short stacking energy: -29.969
Base-Backbone interact. energy: -0.475
local terms energy: -88.716207
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -32.483
flat angles C4'-P-C4' energy: -26.187
flat angles P-C4'-P energy: -6.050
tors. eta vs tors. theta energy: 4.907
Dist. restrs. and SS energy: 16.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.482 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 256
Temperature: 0.900000
Total energy: -528.260945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.260945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.254203 (E_RNA)
where:
Base-Base interactions energy: -359.482
where: short stacking energy: -156.471
Base-Backbone interact. energy: -0.874
local terms energy: -178.897486
where:
bonds (distance) C4'-P energy: -33.305
bonds (distance) P-C4' energy: -33.984
flat angles C4'-P-C4' energy: -36.280
flat angles P-C4'-P energy: -29.658
tors. eta vs tors. theta energy: -45.670
Dist. restrs. and SS energy: 10.993 (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: 4
=====================================
Write number: 256
Temperature: 0.950000
Total energy: -515.682252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.682252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.969682 (E_RNA)
where:
Base-Base interactions energy: -367.317
where: short stacking energy: -140.014
Base-Backbone interact. energy: -1.463
local terms energy: -165.190018
where:
bonds (distance) C4'-P energy: -29.624
bonds (distance) P-C4' energy: -38.176
flat angles C4'-P-C4' energy: -33.312
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -43.666
Dist. restrs. and SS energy: 18.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 256
Temperature: 1.000000
Total energy: -525.215854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.215854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.307789 (E_RNA)
where:
Base-Base interactions energy: -390.769
where: short stacking energy: -138.179
Base-Backbone interact. energy: -1.281
local terms energy: -145.257563
where:
bonds (distance) C4'-P energy: -26.242
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -32.090
flat angles P-C4'-P energy: -24.049
tors. eta vs tors. theta energy: -35.002
Dist. restrs. and SS energy: 12.092 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 256
Temperature: 1.050000
Total energy: -434.399803 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.399803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.092661 (E_RNA)
where:
Base-Base interactions energy: -309.374
where: short stacking energy: -134.917
Base-Backbone interact. energy: -0.180
local terms energy: -141.591395
where:
bonds (distance) C4'-P energy: -27.488
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -35.559
flat angles P-C4'-P energy: -8.636
tors. eta vs tors. theta energy: -39.971
Dist. restrs. and SS energy: 15.693 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.052 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 256
Temperature: 1.100000
Total energy: -412.563671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.563671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.130420 (E_RNA)
where:
Base-Base interactions energy: -293.149
where: short stacking energy: -130.021
Base-Backbone interact. energy: 1.815
local terms energy: -137.796012
where:
bonds (distance) C4'-P energy: -31.832
bonds (distance) P-C4' energy: -20.683
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -24.171
tors. eta vs tors. theta energy: -30.974
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: 6, replica: 3
=====================================
Write number: 256
Temperature: 1.150000
Total energy: -305.884710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.884710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.986855 (E_RNA)
where:
Base-Base interactions energy: -205.039
where: short stacking energy: -71.604
Base-Backbone interact. energy: -0.462
local terms energy: -117.485033
where:
bonds (distance) C4'-P energy: -31.933
bonds (distance) P-C4' energy: -32.814
flat angles C4'-P-C4' energy: -32.925
flat angles P-C4'-P energy: -16.520
tors. eta vs tors. theta energy: -3.293
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: 7, replica: 2
=====================================
Write number: 256
Temperature: 1.200000
Total energy: -207.681767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.681767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.505367 (E_RNA)
where:
Base-Base interactions energy: -108.568
where: short stacking energy: -47.394
Base-Backbone interact. energy: -1.793
local terms energy: -112.144443
where:
bonds (distance) C4'-P energy: -28.350
bonds (distance) P-C4' energy: -25.554
flat angles C4'-P-C4' energy: -27.078
flat angles P-C4'-P energy: -24.418
tors. eta vs tors. theta energy: -6.744
Dist. restrs. and SS energy: 14.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 256
Temperature: 1.250000
Total energy: -251.985441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.985441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.097737 (E_RNA)
where:
Base-Base interactions energy: -161.124
where: short stacking energy: -76.513
Base-Backbone interact. energy: -0.431
local terms energy: -108.541988
where:
bonds (distance) C4'-P energy: -28.467
bonds (distance) P-C4' energy: -23.129
flat angles C4'-P-C4' energy: -27.772
flat angles P-C4'-P energy: -14.662
tors. eta vs tors. theta energy: -14.511
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: 9, replica: 6
=====================================
Write number: 256
Temperature: 1.300000
Total energy: -220.597196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.597196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.882119 (E_RNA)
where:
Base-Base interactions energy: -118.950
where: short stacking energy: -65.231
Base-Backbone interact. energy: -0.645
local terms energy: -110.947880
where:
bonds (distance) C4'-P energy: -31.388
bonds (distance) P-C4' energy: -21.903
flat angles C4'-P-C4' energy: -23.074
flat angles P-C4'-P energy: -19.665
tors. eta vs tors. theta energy: -14.918
Dist. restrs. and SS energy: 9.285 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 256
Temperature: 1.350000
Total energy: -142.254091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.254091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.942384 (E_RNA)
where:
Base-Base interactions energy: -63.053
where: short stacking energy: -45.331
Base-Backbone interact. energy: -0.692
local terms energy: -101.197731
where:
bonds (distance) C4'-P energy: -30.496
bonds (distance) P-C4' energy: -35.717
flat angles C4'-P-C4' energy: -19.024
flat angles P-C4'-P energy: -14.138
tors. eta vs tors. theta energy: -1.821
Dist. restrs. and SS energy: 22.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 257
Temperature: 0.900000
Total energy: -541.062775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.062775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.772060 (E_RNA)
where:
Base-Base interactions energy: -384.184
where: short stacking energy: -165.025
Base-Backbone interact. energy: -0.328
local terms energy: -171.260382
where:
bonds (distance) C4'-P energy: -30.241
bonds (distance) P-C4' energy: -33.425
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -26.162
tors. eta vs tors. theta energy: -49.107
Dist. restrs. and SS energy: 14.709 (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: 4
=====================================
Write number: 257
Temperature: 0.950000
Total energy: -523.055582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.055582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.111562 (E_RNA)
where:
Base-Base interactions energy: -358.613
where: short stacking energy: -142.040
Base-Backbone interact. energy: -1.115
local terms energy: -185.384372
where:
bonds (distance) C4'-P energy: -38.085
bonds (distance) P-C4' energy: -38.127
flat angles C4'-P-C4' energy: -38.141
flat angles P-C4'-P energy: -23.469
tors. eta vs tors. theta energy: -47.563
Dist. restrs. and SS energy: 22.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 257
Temperature: 1.000000
Total energy: -472.065203 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.065203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.589833 (E_RNA)
where:
Base-Base interactions energy: -335.614
where: short stacking energy: -124.063
Base-Backbone interact. energy: -0.018
local terms energy: -147.958163
where:
bonds (distance) C4'-P energy: -34.235
bonds (distance) P-C4' energy: -34.811
flat angles C4'-P-C4' energy: -29.753
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -31.976
Dist. restrs. and SS energy: 11.525 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 257
Temperature: 1.050000
Total energy: -433.384697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.384697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.666712 (E_RNA)
where:
Base-Base interactions energy: -317.074
where: short stacking energy: -130.865
Base-Backbone interact. energy: -0.637
local terms energy: -129.956334
where:
bonds (distance) C4'-P energy: -24.163
bonds (distance) P-C4' energy: -30.273
flat angles C4'-P-C4' energy: -30.748
flat angles P-C4'-P energy: -16.895
tors. eta vs tors. theta energy: -27.877
Dist. restrs. and SS energy: 14.282 (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: 10
=====================================
Write number: 257
Temperature: 1.100000
Total energy: -395.585387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.585387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.403904 (E_RNA)
where:
Base-Base interactions energy: -280.836
where: short stacking energy: -100.760
Base-Backbone interact. energy: -1.271
local terms energy: -130.296873
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -32.972
flat angles C4'-P-C4' energy: -19.897
flat angles P-C4'-P energy: -22.114
tors. eta vs tors. theta energy: -26.293
Dist. restrs. and SS energy: 16.819 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 257
Temperature: 1.150000
Total energy: -328.165569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.165569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.415805 (E_RNA)
where:
Base-Base interactions energy: -223.975
where: short stacking energy: -91.969
Base-Backbone interact. energy: -0.421
local terms energy: -120.019620
where:
bonds (distance) C4'-P energy: -25.886
bonds (distance) P-C4' energy: -30.602
flat angles C4'-P-C4' energy: -30.729
flat angles P-C4'-P energy: -20.558
tors. eta vs tors. theta energy: -12.244
Dist. restrs. and SS energy: 16.250 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 257
Temperature: 1.200000
Total energy: -182.897375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.897375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.233290 (E_RNA)
where:
Base-Base interactions energy: -87.474
where: short stacking energy: -59.276
Base-Backbone interact. energy: -1.428
local terms energy: -105.331384
where:
bonds (distance) C4'-P energy: -26.828
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -25.366
flat angles P-C4'-P energy: -17.710
tors. eta vs tors. theta energy: -5.319
Dist. restrs. and SS energy: 11.336 (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: 7
=====================================
Write number: 257
Temperature: 1.250000
Total energy: -225.706659 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.706659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.233996 (E_RNA)
where:
Base-Base interactions energy: -115.953
where: short stacking energy: -68.775
Base-Backbone interact. energy: -2.136
local terms energy: -123.144833
where:
bonds (distance) C4'-P energy: -19.558
bonds (distance) P-C4' energy: -35.949
flat angles C4'-P-C4' energy: -26.986
flat angles P-C4'-P energy: -22.579
tors. eta vs tors. theta energy: -18.073
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: 9, replica: 6
=====================================
Write number: 257
Temperature: 1.300000
Total energy: -158.168620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.168620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.224807 (E_RNA)
where:
Base-Base interactions energy: -57.394
where: short stacking energy: -44.092
Base-Backbone interact. energy: -1.305
local terms energy: -110.525820
where:
bonds (distance) C4'-P energy: -35.174
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -20.740
flat angles P-C4'-P energy: -21.058
tors. eta vs tors. theta energy: -0.220
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: 10, replica: 5
=====================================
Write number: 257
Temperature: 1.350000
Total energy: -141.418365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.418365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.901864 (E_RNA)
where:
Base-Base interactions energy: -56.855
where: short stacking energy: -40.923
Base-Backbone interact. energy: -0.289
local terms energy: -92.757393
where:
bonds (distance) C4'-P energy: -19.212
bonds (distance) P-C4' energy: -30.825
flat angles C4'-P-C4' energy: -24.789
flat angles P-C4'-P energy: -18.955
tors. eta vs tors. theta energy: 1.025
Dist. restrs. and SS energy: 8.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 258
Temperature: 0.900000
Total energy: -540.055359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.055359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.902269 (E_RNA)
where:
Base-Base interactions energy: -374.157
where: short stacking energy: -166.553
Base-Backbone interact. energy: -0.437
local terms energy: -180.308324
where:
bonds (distance) C4'-P energy: -32.503
bonds (distance) P-C4' energy: -37.447
flat angles C4'-P-C4' energy: -34.541
flat angles P-C4'-P energy: -27.609
tors. eta vs tors. theta energy: -48.209
Dist. restrs. and SS energy: 14.847 (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: 4
=====================================
Write number: 258
Temperature: 0.950000
Total energy: -522.954471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.954471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.783878 (E_RNA)
where:
Base-Base interactions energy: -372.806
where: short stacking energy: -148.896
Base-Backbone interact. energy: -0.829
local terms energy: -168.148834
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -29.415
flat angles C4'-P-C4' energy: -33.897
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -49.561
Dist. restrs. and SS energy: 18.829 (S_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: -473.632497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.632497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.387275 (E_RNA)
where:
Base-Base interactions energy: -337.087
where: short stacking energy: -124.987
Base-Backbone interact. energy: -1.727
local terms energy: -147.573615
where:
bonds (distance) C4'-P energy: -29.493
bonds (distance) P-C4' energy: -37.517
flat angles C4'-P-C4' energy: -24.859
flat angles P-C4'-P energy: -20.958
tors. eta vs tors. theta energy: -34.747
Dist. restrs. and SS energy: 12.755 (S_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: 258
Temperature: 1.050000
Total energy: -432.395527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.395527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.942152 (E_RNA)
where:
Base-Base interactions energy: -302.599
where: short stacking energy: -124.819
Base-Backbone interact. energy: -0.320
local terms energy: -146.023448
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -29.704
flat angles C4'-P-C4' energy: -30.569
flat angles P-C4'-P energy: -23.602
tors. eta vs tors. theta energy: -30.592
Dist. restrs. and SS energy: 16.547 (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: 10
=====================================
Write number: 258
Temperature: 1.100000
Total energy: -365.179743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.179743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.377499 (E_RNA)
where:
Base-Base interactions energy: -239.780
where: short stacking energy: -112.747
Base-Backbone interact. energy: -0.158
local terms energy: -137.439204
where:
bonds (distance) C4'-P energy: -25.720
bonds (distance) P-C4' energy: -35.568
flat angles C4'-P-C4' energy: -26.071
flat angles P-C4'-P energy: -21.349
tors. eta vs tors. theta energy: -28.731
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: 6, replica: 3
=====================================
Write number: 258
Temperature: 1.150000
Total energy: -345.492172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.492172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.899071 (E_RNA)
where:
Base-Base interactions energy: -240.409
where: short stacking energy: -101.010
Base-Backbone interact. energy: -1.614
local terms energy: -118.876215
where:
bonds (distance) C4'-P energy: -26.898
bonds (distance) P-C4' energy: -35.997
flat angles C4'-P-C4' energy: -23.793
flat angles P-C4'-P energy: -22.520
tors. eta vs tors. theta energy: -9.668
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: 7, replica: 7
=====================================
Write number: 258
Temperature: 1.200000
Total energy: -250.140765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.140765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -270.190912 (E_RNA)
where:
Base-Base interactions energy: -153.239
where: short stacking energy: -75.914
Base-Backbone interact. energy: 0.440
local terms energy: -117.391755
where:
bonds (distance) C4'-P energy: -25.356
bonds (distance) P-C4' energy: -26.666
flat angles C4'-P-C4' energy: -29.968
flat angles P-C4'-P energy: -16.060
tors. eta vs tors. theta energy: -19.341
Dist. restrs. and SS energy: 20.050 (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: 2
=====================================
Write number: 258
Temperature: 1.250000
Total energy: -172.955464 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.955464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.762737 (E_RNA)
where:
Base-Base interactions energy: -74.652
where: short stacking energy: -41.182
Base-Backbone interact. energy: 4.147
local terms energy: -113.257181
where:
bonds (distance) C4'-P energy: -28.290
bonds (distance) P-C4' energy: -34.598
flat angles C4'-P-C4' energy: -29.835
flat angles P-C4'-P energy: -15.663
tors. eta vs tors. theta energy: -4.872
Dist. restrs. and SS energy: 10.807 (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: 5
=====================================
Write number: 258
Temperature: 1.300000
Total energy: -151.477498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.477498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.126070 (E_RNA)
where:
Base-Base interactions energy: -82.886
where: short stacking energy: -60.965
Base-Backbone interact. energy: -0.395
local terms energy: -79.845761
where:
bonds (distance) C4'-P energy: -12.093
bonds (distance) P-C4' energy: -33.753
flat angles C4'-P-C4' energy: -24.217
flat angles P-C4'-P energy: -10.996
tors. eta vs tors. theta energy: 1.213
Dist. restrs. and SS energy: 11.649 (S_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: 258
Temperature: 1.350000
Total energy: -143.964564 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.964564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.912721 (E_RNA)
where:
Base-Base interactions energy: -65.936
where: short stacking energy: -34.992
Base-Backbone interact. energy: -0.295
local terms energy: -91.681661
where:
bonds (distance) C4'-P energy: -28.574
bonds (distance) P-C4' energy: -31.057
flat angles C4'-P-C4' energy: -26.482
flat angles P-C4'-P energy: -8.999
tors. eta vs tors. theta energy: 3.431
Dist. restrs. and SS energy: 13.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 259
Temperature: 0.900000
Total energy: -538.763279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.763279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.353581 (E_RNA)
where:
Base-Base interactions energy: -376.151
where: short stacking energy: -162.685
Base-Backbone interact. energy: -0.785
local terms energy: -172.416931
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -34.745
flat angles C4'-P-C4' energy: -37.457
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -43.593
Dist. restrs. and SS energy: 10.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 259
Temperature: 0.950000
Total energy: -518.147710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.147710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.312668 (E_RNA)
where:
Base-Base interactions energy: -367.962
where: short stacking energy: -141.952
Base-Backbone interact. energy: -0.041
local terms energy: -167.462231
where:
bonds (distance) C4'-P energy: -32.246
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -32.617
flat angles P-C4'-P energy: -23.620
tors. eta vs tors. theta energy: -47.150
Dist. restrs. and SS energy: 17.165 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 259
Temperature: 1.000000
Total energy: -459.718981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.718981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.126149 (E_RNA)
where:
Base-Base interactions energy: -323.180
where: short stacking energy: -132.488
Base-Backbone interact. energy: -0.556
local terms energy: -146.389923
where:
bonds (distance) C4'-P energy: -27.674
bonds (distance) P-C4' energy: -33.428
flat angles C4'-P-C4' energy: -29.276
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -35.698
Dist. restrs. and SS energy: 10.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 259
Temperature: 1.050000
Total energy: -452.319275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.319275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.740355 (E_RNA)
where:
Base-Base interactions energy: -309.242
where: short stacking energy: -128.099
Base-Backbone interact. energy: -0.969
local terms energy: -154.529780
where:
bonds (distance) C4'-P energy: -29.822
bonds (distance) P-C4' energy: -32.291
flat angles C4'-P-C4' energy: -33.821
flat angles P-C4'-P energy: -21.946
tors. eta vs tors. theta energy: -36.650
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: 5, replica: 10
=====================================
Write number: 259
Temperature: 1.100000
Total energy: -407.160636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.160636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.500488 (E_RNA)
where:
Base-Base interactions energy: -281.748
where: short stacking energy: -109.666
Base-Backbone interact. energy: -0.588
local terms energy: -144.164998
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -35.318
flat angles C4'-P-C4' energy: -33.580
flat angles P-C4'-P energy: -24.988
tors. eta vs tors. theta energy: -26.131
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: 6, replica: 7
=====================================
Write number: 259
Temperature: 1.150000
Total energy: -267.265935 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.265935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.415496 (E_RNA)
where:
Base-Base interactions energy: -163.905
where: short stacking energy: -84.608
Base-Backbone interact. energy: -0.631
local terms energy: -126.278428
where:
bonds (distance) C4'-P energy: -33.466
bonds (distance) P-C4' energy: -35.993
flat angles C4'-P-C4' energy: -24.563
flat angles P-C4'-P energy: -12.393
tors. eta vs tors. theta energy: -19.863
Dist. restrs. and SS energy: 22.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 259
Temperature: 1.200000
Total energy: -319.389954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.389954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.175687 (E_RNA)
where:
Base-Base interactions energy: -229.784
where: short stacking energy: -78.242
Base-Backbone interact. energy: 1.040
local terms energy: -103.431282
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -29.633
flat angles C4'-P-C4' energy: -27.716
flat angles P-C4'-P energy: -11.201
tors. eta vs tors. theta energy: -10.979
Dist. restrs. and SS energy: 12.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 259
Temperature: 1.250000
Total energy: -156.342487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.342487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.702934 (E_RNA)
where:
Base-Base interactions energy: -65.078
where: short stacking energy: -41.807
Base-Backbone interact. energy: -0.248
local terms energy: -98.376496
where:
bonds (distance) C4'-P energy: -22.143
bonds (distance) P-C4' energy: -29.897
flat angles C4'-P-C4' energy: -29.068
flat angles P-C4'-P energy: -16.364
tors. eta vs tors. theta energy: -0.904
Dist. restrs. and SS energy: 7.360 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 259
Temperature: 1.300000
Total energy: -165.307188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.307188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.599867 (E_RNA)
where:
Base-Base interactions energy: -91.903
where: short stacking energy: -50.913
Base-Backbone interact. energy: -0.093
local terms energy: -87.603686
where:
bonds (distance) C4'-P energy: -23.986
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -22.416
flat angles P-C4'-P energy: -16.538
tors. eta vs tors. theta energy: 4.731
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: 10, replica: 6
=====================================
Write number: 259
Temperature: 1.350000
Total energy: -181.950040 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.950040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.486323 (E_RNA)
where:
Base-Base interactions energy: -101.509
where: short stacking energy: -50.619
Base-Backbone interact. energy: -1.162
local terms energy: -101.814990
where:
bonds (distance) C4'-P energy: -29.380
bonds (distance) P-C4' energy: -30.074
flat angles C4'-P-C4' energy: -20.193
flat angles P-C4'-P energy: -19.320
tors. eta vs tors. theta energy: -2.849
Dist. restrs. and SS energy: 22.536 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 260
Temperature: 0.900000
Total energy: -542.195821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.195821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.253010 (E_RNA)
where:
Base-Base interactions energy: -391.739
where: short stacking energy: -157.579
Base-Backbone interact. energy: 0.095
local terms energy: -160.608851
where:
bonds (distance) C4'-P energy: -25.695
bonds (distance) P-C4' energy: -30.936
flat angles C4'-P-C4' energy: -32.752
flat angles P-C4'-P energy: -22.639
tors. eta vs tors. theta energy: -48.587
Dist. restrs. and SS energy: 10.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 260
Temperature: 0.950000
Total energy: -530.415199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.415199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.457715 (E_RNA)
where:
Base-Base interactions energy: -364.457
where: short stacking energy: -155.939
Base-Backbone interact. energy: -0.644
local terms energy: -183.356500
where:
bonds (distance) C4'-P energy: -33.196
bonds (distance) P-C4' energy: -37.732
flat angles C4'-P-C4' energy: -37.059
flat angles P-C4'-P energy: -24.561
tors. eta vs tors. theta energy: -50.808
Dist. restrs. and SS energy: 18.043 (S_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: 260
Temperature: 1.000000
Total energy: -466.705872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.705872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.590169 (E_RNA)
where:
Base-Base interactions energy: -311.916
where: short stacking energy: -130.302
Base-Backbone interact. energy: 1.406
local terms energy: -168.080531
where:
bonds (distance) C4'-P energy: -33.408
bonds (distance) P-C4' energy: -34.894
flat angles C4'-P-C4' energy: -36.897
flat angles P-C4'-P energy: -16.906
tors. eta vs tors. theta energy: -45.975
Dist. restrs. and SS energy: 11.884 (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: 260
Temperature: 1.050000
Total energy: -441.092237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.092237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.616363 (E_RNA)
where:
Base-Base interactions energy: -305.466
where: short stacking energy: -122.825
Base-Backbone interact. energy: -0.147
local terms energy: -152.347321
where:
bonds (distance) C4'-P energy: -33.515
bonds (distance) P-C4' energy: -32.444
flat angles C4'-P-C4' energy: -31.438
flat angles P-C4'-P energy: -19.993
tors. eta vs tors. theta energy: -34.957
Dist. restrs. and SS energy: 16.524 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 260
Temperature: 1.100000
Total energy: -370.517161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.517161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.181333 (E_RNA)
where:
Base-Base interactions energy: -259.871
where: short stacking energy: -110.993
Base-Backbone interact. energy: -1.053
local terms energy: -127.603691
where:
bonds (distance) C4'-P energy: -24.139
bonds (distance) P-C4' energy: -29.051
flat angles C4'-P-C4' energy: -35.169
flat angles P-C4'-P energy: -20.256
tors. eta vs tors. theta energy: -18.988
Dist. restrs. and SS energy: 16.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 260
Temperature: 1.150000
Total energy: -269.484663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.484663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.343282 (E_RNA)
where:
Base-Base interactions energy: -166.860
where: short stacking energy: -78.638
Base-Backbone interact. energy: 3.345
local terms energy: -126.725247
where:
bonds (distance) C4'-P energy: -28.258
bonds (distance) P-C4' energy: -31.804
flat angles C4'-P-C4' energy: -32.966
flat angles P-C4'-P energy: -18.628
tors. eta vs tors. theta energy: -15.069
Dist. restrs. and SS energy: 19.859 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.896 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 260
Temperature: 1.200000
Total energy: -306.169517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.169517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.040762 (E_RNA)
where:
Base-Base interactions energy: -192.469
where: short stacking energy: -79.550
Base-Backbone interact. energy: -1.200
local terms energy: -126.372232
where:
bonds (distance) C4'-P energy: -30.054
bonds (distance) P-C4' energy: -35.916
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -6.377
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: 8, replica: 5
=====================================
Write number: 260
Temperature: 1.250000
Total energy: -211.363997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.363997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.019118 (E_RNA)
where:
Base-Base interactions energy: -115.152
where: short stacking energy: -52.028
Base-Backbone interact. energy: -1.053
local terms energy: -108.814255
where:
bonds (distance) C4'-P energy: -28.569
bonds (distance) P-C4' energy: -31.083
flat angles C4'-P-C4' energy: -27.504
flat angles P-C4'-P energy: -17.526
tors. eta vs tors. theta energy: -4.133
Dist. restrs. and SS energy: 13.655 (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: 2
=====================================
Write number: 260
Temperature: 1.300000
Total energy: -167.313908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.313908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.167026 (E_RNA)
where:
Base-Base interactions energy: -69.957
where: short stacking energy: -39.042
Base-Backbone interact. energy: -0.001
local terms energy: -109.208374
where:
bonds (distance) C4'-P energy: -35.732
bonds (distance) P-C4' energy: -30.887
flat angles C4'-P-C4' energy: -24.268
flat angles P-C4'-P energy: -14.765
tors. eta vs tors. theta energy: -3.557
Dist. restrs. and SS energy: 11.853 (S_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: 260
Temperature: 1.350000
Total energy: -175.509819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.509819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.941640 (E_RNA)
where:
Base-Base interactions energy: -97.767
where: short stacking energy: -48.801
Base-Backbone interact. energy: -1.098
local terms energy: -90.076304
where:
bonds (distance) C4'-P energy: -33.398
bonds (distance) P-C4' energy: -22.717
flat angles C4'-P-C4' energy: -22.259
flat angles P-C4'-P energy: -14.865
tors. eta vs tors. theta energy: 3.162
Dist. restrs. and SS energy: 13.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 261
Temperature: 0.900000
Total energy: -534.542184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.542184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.190810 (E_RNA)
where:
Base-Base interactions energy: -373.406
where: short stacking energy: -153.007
Base-Backbone interact. energy: 1.684
local terms energy: -171.469125
where:
bonds (distance) C4'-P energy: -28.220
bonds (distance) P-C4' energy: -34.827
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -28.206
tors. eta vs tors. theta energy: -48.281
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: 2, replica: 1
=====================================
Write number: 261
Temperature: 0.950000
Total energy: -486.025370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.025370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.123318 (E_RNA)
where:
Base-Base interactions energy: -334.644
where: short stacking energy: -134.967
Base-Backbone interact. energy: -1.604
local terms energy: -162.874508
where:
bonds (distance) C4'-P energy: -25.539
bonds (distance) P-C4' energy: -36.984
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -22.113
tors. eta vs tors. theta energy: -43.745
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: 3, replica: 4
=====================================
Write number: 261
Temperature: 1.000000
Total energy: -505.183291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.183291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.596968 (E_RNA)
where:
Base-Base interactions energy: -355.093
where: short stacking energy: -148.193
Base-Backbone interact. energy: -2.475
local terms energy: -166.029366
where:
bonds (distance) C4'-P energy: -33.549
bonds (distance) P-C4' energy: -34.579
flat angles C4'-P-C4' energy: -33.544
flat angles P-C4'-P energy: -24.688
tors. eta vs tors. theta energy: -39.669
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: 4, replica: 8
=====================================
Write number: 261
Temperature: 1.050000
Total energy: -440.862724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.862724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.735080 (E_RNA)
where:
Base-Base interactions energy: -306.524
where: short stacking energy: -131.200
Base-Backbone interact. energy: -0.261
local terms energy: -149.950009
where:
bonds (distance) C4'-P energy: -30.969
bonds (distance) P-C4' energy: -26.707
flat angles C4'-P-C4' energy: -37.249
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -36.559
Dist. restrs. and SS energy: 15.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 261
Temperature: 1.100000
Total energy: -394.005547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.005547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.074923 (E_RNA)
where:
Base-Base interactions energy: -282.474
where: short stacking energy: -86.962
Base-Backbone interact. energy: -0.323
local terms energy: -125.277375
where:
bonds (distance) C4'-P energy: -28.109
bonds (distance) P-C4' energy: -29.720
flat angles C4'-P-C4' energy: -33.722
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -17.718
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: 6, replica: 3
=====================================
Write number: 261
Temperature: 1.150000
Total energy: -288.615618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.615618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.161344 (E_RNA)
where:
Base-Base interactions energy: -194.097
where: short stacking energy: -87.373
Base-Backbone interact. energy: -0.779
local terms energy: -127.285407
where:
bonds (distance) C4'-P energy: -30.906
bonds (distance) P-C4' energy: -35.956
flat angles C4'-P-C4' energy: -34.255
flat angles P-C4'-P energy: -14.147
tors. eta vs tors. theta energy: -12.021
Dist. restrs. and SS energy: 33.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 261
Temperature: 1.200000
Total energy: -253.956224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.956224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.502134 (E_RNA)
where:
Base-Base interactions energy: -163.733
where: short stacking energy: -81.461
Base-Backbone interact. energy: 0.099
local terms energy: -101.868067
where:
bonds (distance) C4'-P energy: -22.185
bonds (distance) P-C4' energy: -27.572
flat angles C4'-P-C4' energy: -33.430
flat angles P-C4'-P energy: -12.766
tors. eta vs tors. theta energy: -5.915
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: 8, replica: 5
=====================================
Write number: 261
Temperature: 1.250000
Total energy: -202.256300 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.256300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.720956 (E_RNA)
where:
Base-Base interactions energy: -114.368
where: short stacking energy: -72.905
Base-Backbone interact. energy: -1.808
local terms energy: -100.544578
where:
bonds (distance) C4'-P energy: -17.062
bonds (distance) P-C4' energy: -27.121
flat angles C4'-P-C4' energy: -28.063
flat angles P-C4'-P energy: -18.992
tors. eta vs tors. theta energy: -9.306
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: 9, replica: 2
=====================================
Write number: 261
Temperature: 1.300000
Total energy: -158.448061 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.448061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.512536 (E_RNA)
where:
Base-Base interactions energy: -82.336
where: short stacking energy: -52.119
Base-Backbone interact. energy: -0.440
local terms energy: -91.736445
where:
bonds (distance) C4'-P energy: -24.323
bonds (distance) P-C4' energy: -28.512
flat angles C4'-P-C4' energy: -22.462
flat angles P-C4'-P energy: -12.927
tors. eta vs tors. theta energy: -3.511
Dist. restrs. and SS energy: 16.064 (S_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: 261
Temperature: 1.350000
Total energy: -129.838674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.838674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.641937 (E_RNA)
where:
Base-Base interactions energy: -54.135
where: short stacking energy: -33.756
Base-Backbone interact. energy: -0.834
local terms energy: -90.673220
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -23.083
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: 5.027
Dist. restrs. and SS energy: 15.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 262
Temperature: 0.900000
Total energy: -547.499427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.499427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.464833 (E_RNA)
where:
Base-Base interactions energy: -372.058
where: short stacking energy: -160.879
Base-Backbone interact. energy: 0.576
local terms energy: -183.983241
where:
bonds (distance) C4'-P energy: -36.847
bonds (distance) P-C4' energy: -37.437
flat angles C4'-P-C4' energy: -34.301
flat angles P-C4'-P energy: -24.632
tors. eta vs tors. theta energy: -50.767
Dist. restrs. and SS energy: 7.965 (S_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: 262
Temperature: 0.950000
Total energy: -493.701306 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.701306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.762922 (E_RNA)
where:
Base-Base interactions energy: -352.605
where: short stacking energy: -132.854
Base-Backbone interact. energy: -0.908
local terms energy: -153.249881
where:
bonds (distance) C4'-P energy: -26.626
bonds (distance) P-C4' energy: -21.520
flat angles C4'-P-C4' energy: -29.779
flat angles P-C4'-P energy: -26.407
tors. eta vs tors. theta energy: -48.917
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: 3, replica: 4
=====================================
Write number: 262
Temperature: 1.000000
Total energy: -488.933644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.933644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.270502 (E_RNA)
where:
Base-Base interactions energy: -329.947
where: short stacking energy: -131.135
Base-Backbone interact. energy: -0.939
local terms energy: -178.412575
where:
bonds (distance) C4'-P energy: -37.310
bonds (distance) P-C4' energy: -33.761
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -24.749
tors. eta vs tors. theta energy: -47.367
Dist. restrs. and SS energy: 20.337 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 262
Temperature: 1.050000
Total energy: -444.440782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.440782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.188203 (E_RNA)
where:
Base-Base interactions energy: -305.597
where: short stacking energy: -126.974
Base-Backbone interact. energy: -0.024
local terms energy: -154.567108
where:
bonds (distance) C4'-P energy: -34.658
bonds (distance) P-C4' energy: -35.046
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -17.670
tors. eta vs tors. theta energy: -35.296
Dist. restrs. and SS energy: 15.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 262
Temperature: 1.100000
Total energy: -390.332702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.332702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.101430 (E_RNA)
where:
Base-Base interactions energy: -281.612
where: short stacking energy: -99.745
Base-Backbone interact. energy: -0.798
local terms energy: -124.718157
where:
bonds (distance) C4'-P energy: -32.955
bonds (distance) P-C4' energy: -31.111
flat angles C4'-P-C4' energy: -24.778
flat angles P-C4'-P energy: -18.427
tors. eta vs tors. theta energy: -17.448
Dist. restrs. and SS energy: 16.769 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 262
Temperature: 1.150000
Total energy: -359.752939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -359.752939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.347400 (E_RNA)
where:
Base-Base interactions energy: -241.490
where: short stacking energy: -101.946
Base-Backbone interact. energy: -0.146
local terms energy: -134.711381
where:
bonds (distance) C4'-P energy: -27.539
bonds (distance) P-C4' energy: -29.971
flat angles C4'-P-C4' energy: -35.836
flat angles P-C4'-P energy: -24.099
tors. eta vs tors. theta energy: -17.267
Dist. restrs. and SS energy: 16.594 (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: 262
Temperature: 1.200000
Total energy: -282.012431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.012431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.978347 (E_RNA)
where:
Base-Base interactions energy: -164.328
where: short stacking energy: -95.565
Base-Backbone interact. energy: -0.601
local terms energy: -125.048610
where:
bonds (distance) C4'-P energy: -13.687
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -36.128
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -26.319
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: 8, replica: 5
=====================================
Write number: 262
Temperature: 1.250000
Total energy: -184.669409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.669409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.342034 (E_RNA)
where:
Base-Base interactions energy: -116.412
where: short stacking energy: -49.589
Base-Backbone interact. energy: -0.876
local terms energy: -82.053528
where:
bonds (distance) C4'-P energy: -27.045
bonds (distance) P-C4' energy: -15.395
flat angles C4'-P-C4' energy: -24.652
flat angles P-C4'-P energy: -18.645
tors. eta vs tors. theta energy: 3.683
Dist. restrs. and SS energy: 14.673 (S_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: 262
Temperature: 1.300000
Total energy: -172.184853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.184853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.357005 (E_RNA)
where:
Base-Base interactions energy: -85.895
where: short stacking energy: -59.442
Base-Backbone interact. energy: -0.742
local terms energy: -96.720218
where:
bonds (distance) C4'-P energy: -17.686
bonds (distance) P-C4' energy: -28.141
flat angles C4'-P-C4' energy: -27.728
flat angles P-C4'-P energy: -19.361
tors. eta vs tors. theta energy: -3.805
Dist. restrs. and SS energy: 11.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 262
Temperature: 1.350000
Total energy: -163.032920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.032920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.642321 (E_RNA)
where:
Base-Base interactions energy: -69.381
where: short stacking energy: -38.841
Base-Backbone interact. energy: -0.844
local terms energy: -105.417116
where:
bonds (distance) C4'-P energy: -31.071
bonds (distance) P-C4' energy: -31.683
flat angles C4'-P-C4' energy: -23.928
flat angles P-C4'-P energy: -19.923
tors. eta vs tors. theta energy: 1.188
Dist. restrs. and SS energy: 12.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 263
Temperature: 0.900000
Total energy: -540.360558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.360558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.057892 (E_RNA)
where:
Base-Base interactions energy: -369.966
where: short stacking energy: -157.733
Base-Backbone interact. energy: -0.431
local terms energy: -183.660201
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -39.358
flat angles C4'-P-C4' energy: -38.142
flat angles P-C4'-P energy: -25.764
tors. eta vs tors. theta energy: -46.633
Dist. restrs. and SS energy: 13.697 (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: 1
=====================================
Write number: 263
Temperature: 0.950000
Total energy: -515.360867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.360867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.419781 (E_RNA)
where:
Base-Base interactions energy: -357.641
where: short stacking energy: -147.047
Base-Backbone interact. energy: -0.916
local terms energy: -168.862985
where:
bonds (distance) C4'-P energy: -28.592
bonds (distance) P-C4' energy: -29.328
flat angles C4'-P-C4' energy: -37.054
flat angles P-C4'-P energy: -23.481
tors. eta vs tors. theta energy: -50.409
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: 3, replica: 4
=====================================
Write number: 263
Temperature: 1.000000
Total energy: -474.899848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.899848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.862690 (E_RNA)
where:
Base-Base interactions energy: -334.893
where: short stacking energy: -136.409
Base-Backbone interact. energy: -0.793
local terms energy: -154.177108
where:
bonds (distance) C4'-P energy: -19.874
bonds (distance) P-C4' energy: -35.260
flat angles C4'-P-C4' energy: -34.091
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -42.223
Dist. restrs. and SS energy: 14.963 (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: 263
Temperature: 1.050000
Total energy: -435.641703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.641703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.640358 (E_RNA)
where:
Base-Base interactions energy: -301.432
where: short stacking energy: -123.231
Base-Backbone interact. energy: 0.510
local terms energy: -151.718756
where:
bonds (distance) C4'-P energy: -27.890
bonds (distance) P-C4' energy: -27.382
flat angles C4'-P-C4' energy: -37.205
flat angles P-C4'-P energy: -23.141
tors. eta vs tors. theta energy: -36.101
Dist. restrs. and SS energy: 16.999 (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: 10
=====================================
Write number: 263
Temperature: 1.100000
Total energy: -417.326119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.326119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.083940 (E_RNA)
where:
Base-Base interactions energy: -300.811
where: short stacking energy: -118.777
Base-Backbone interact. energy: -0.491
local terms energy: -129.782035
where:
bonds (distance) C4'-P energy: -25.763
bonds (distance) P-C4' energy: -32.647
flat angles C4'-P-C4' energy: -29.611
flat angles P-C4'-P energy: -13.358
tors. eta vs tors. theta energy: -28.403
Dist. restrs. and SS energy: 13.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 263
Temperature: 1.150000
Total energy: -347.106687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.106687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.140565 (E_RNA)
where:
Base-Base interactions energy: -234.813
where: short stacking energy: -91.586
Base-Backbone interact. energy: -0.941
local terms energy: -129.385714
where:
bonds (distance) C4'-P energy: -27.829
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -26.123
flat angles P-C4'-P energy: -21.533
tors. eta vs tors. theta energy: -17.917
Dist. restrs. and SS energy: 18.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 263
Temperature: 1.200000
Total energy: -290.333941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.333941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.394015 (E_RNA)
where:
Base-Base interactions energy: -189.820
where: short stacking energy: -92.821
Base-Backbone interact. energy: -0.492
local terms energy: -118.081149
where:
bonds (distance) C4'-P energy: -33.765
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -19.787
flat angles P-C4'-P energy: -19.112
tors. eta vs tors. theta energy: -14.554
Dist. restrs. and SS energy: 18.060 (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: 6
=====================================
Write number: 263
Temperature: 1.250000
Total energy: -172.149712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.149712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.380246 (E_RNA)
where:
Base-Base interactions energy: -70.846
where: short stacking energy: -33.543
Base-Backbone interact. energy: 0.955
local terms energy: -108.489872
where:
bonds (distance) C4'-P energy: -35.084
bonds (distance) P-C4' energy: -29.555
flat angles C4'-P-C4' energy: -29.011
flat angles P-C4'-P energy: -13.228
tors. eta vs tors. theta energy: -1.613
Dist. restrs. and SS energy: 6.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 263
Temperature: 1.300000
Total energy: -167.045854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.045854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.634362 (E_RNA)
where:
Base-Base interactions energy: -90.376
where: short stacking energy: -62.473
Base-Backbone interact. energy: -0.810
local terms energy: -89.448243
where:
bonds (distance) C4'-P energy: -20.312
bonds (distance) P-C4' energy: -24.802
flat angles C4'-P-C4' energy: -19.106
flat angles P-C4'-P energy: -16.185
tors. eta vs tors. theta energy: -9.044
Dist. restrs. and SS energy: 13.589 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 263
Temperature: 1.350000
Total energy: -171.561457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.561457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.335821 (E_RNA)
where:
Base-Base interactions energy: -95.854
where: short stacking energy: -62.542
Base-Backbone interact. energy: -0.864
local terms energy: -100.617088
where:
bonds (distance) C4'-P energy: -35.481
bonds (distance) P-C4' energy: -25.918
flat angles C4'-P-C4' energy: -24.158
flat angles P-C4'-P energy: -7.814
tors. eta vs tors. theta energy: -7.247
Dist. restrs. and SS energy: 25.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 264
Temperature: 0.900000
Total energy: -550.329838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.329838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.386403 (E_RNA)
where:
Base-Base interactions energy: -375.607
where: short stacking energy: -159.292
Base-Backbone interact. energy: -0.484
local terms energy: -183.296113
where:
bonds (distance) C4'-P energy: -33.469
bonds (distance) P-C4' energy: -31.371
flat angles C4'-P-C4' energy: -37.903
flat angles P-C4'-P energy: -26.917
tors. eta vs tors. theta energy: -53.635
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: 2, replica: 1
=====================================
Write number: 264
Temperature: 0.950000
Total energy: -509.528689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.528689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.374476 (E_RNA)
where:
Base-Base interactions energy: -359.079
where: short stacking energy: -154.035
Base-Backbone interact. energy: -1.877
local terms energy: -159.418341
where:
bonds (distance) C4'-P energy: -20.651
bonds (distance) P-C4' energy: -32.135
flat angles C4'-P-C4' energy: -34.884
flat angles P-C4'-P energy: -23.771
tors. eta vs tors. theta energy: -47.979
Dist. restrs. and SS energy: 10.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 264
Temperature: 1.000000
Total energy: -484.012414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.012414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.756570 (E_RNA)
where:
Base-Base interactions energy: -340.665
where: short stacking energy: -139.542
Base-Backbone interact. energy: 1.315
local terms energy: -159.407175
where:
bonds (distance) C4'-P energy: -33.251
bonds (distance) P-C4' energy: -34.686
flat angles C4'-P-C4' energy: -35.615
flat angles P-C4'-P energy: -18.539
tors. eta vs tors. theta energy: -37.317
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: 4, replica: 8
=====================================
Write number: 264
Temperature: 1.050000
Total energy: -437.836068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.836068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.120083 (E_RNA)
where:
Base-Base interactions energy: -313.022
where: short stacking energy: -126.836
Base-Backbone interact. energy: -0.521
local terms energy: -141.576745
where:
bonds (distance) C4'-P energy: -26.043
bonds (distance) P-C4' energy: -31.422
flat angles C4'-P-C4' energy: -32.476
flat angles P-C4'-P energy: -19.834
tors. eta vs tors. theta energy: -31.802
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: 10
=====================================
Write number: 264
Temperature: 1.100000
Total energy: -389.121354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.121354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.941106 (E_RNA)
where:
Base-Base interactions energy: -264.443
where: short stacking energy: -93.481
Base-Backbone interact. energy: -0.729
local terms energy: -139.770005
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -35.607
flat angles C4'-P-C4' energy: -30.169
flat angles P-C4'-P energy: -18.695
tors. eta vs tors. theta energy: -24.772
Dist. restrs. and SS energy: 15.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 264
Temperature: 1.150000
Total energy: -314.041977 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.041977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.199781 (E_RNA)
where:
Base-Base interactions energy: -200.822
where: short stacking energy: -85.563
Base-Backbone interact. energy: -1.608
local terms energy: -125.769661
where:
bonds (distance) C4'-P energy: -26.049
bonds (distance) P-C4' energy: -39.027
flat angles C4'-P-C4' energy: -34.573
flat angles P-C4'-P energy: -19.196
tors. eta vs tors. theta energy: -6.925
Dist. restrs. and SS energy: 14.158 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 264
Temperature: 1.200000
Total energy: -270.098129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.098129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.211213 (E_RNA)
where:
Base-Base interactions energy: -173.385
where: short stacking energy: -78.354
Base-Backbone interact. energy: -0.134
local terms energy: -113.693009
where:
bonds (distance) C4'-P energy: -24.671
bonds (distance) P-C4' energy: -25.426
flat angles C4'-P-C4' energy: -24.903
flat angles P-C4'-P energy: -21.862
tors. eta vs tors. theta energy: -16.831
Dist. restrs. and SS energy: 17.113 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 264
Temperature: 1.250000
Total energy: -181.579951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.579951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.990562 (E_RNA)
where:
Base-Base interactions energy: -77.137
where: short stacking energy: -46.173
Base-Backbone interact. energy: -1.729
local terms energy: -113.124455
where:
bonds (distance) C4'-P energy: -30.214
bonds (distance) P-C4' energy: -29.027
flat angles C4'-P-C4' energy: -31.575
flat angles P-C4'-P energy: -19.021
tors. eta vs tors. theta energy: -3.288
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: 9, replica: 2
=====================================
Write number: 264
Temperature: 1.300000
Total energy: -175.877734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.877734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.951606 (E_RNA)
where:
Base-Base interactions energy: -88.171
where: short stacking energy: -51.389
Base-Backbone interact. energy: -3.168
local terms energy: -110.611807
where:
bonds (distance) C4'-P energy: -32.282
bonds (distance) P-C4' energy: -29.435
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -13.377
tors. eta vs tors. theta energy: -2.912
Dist. restrs. and SS energy: 26.074 (S_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: 264
Temperature: 1.350000
Total energy: -142.467076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.467076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.995003 (E_RNA)
where:
Base-Base interactions energy: -61.861
where: short stacking energy: -39.998
Base-Backbone interact. energy: -1.178
local terms energy: -89.956423
where:
bonds (distance) C4'-P energy: -33.510
bonds (distance) P-C4' energy: -37.340
flat angles C4'-P-C4' energy: -15.753
flat angles P-C4'-P energy: -10.369
tors. eta vs tors. theta energy: 7.016
Dist. restrs. and SS energy: 10.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 265
Temperature: 0.900000
Total energy: -537.948372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.948372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.394897 (E_RNA)
where:
Base-Base interactions energy: -383.804
where: short stacking energy: -155.678
Base-Backbone interact. energy: -0.093
local terms energy: -161.497860
where:
bonds (distance) C4'-P energy: -25.208
bonds (distance) P-C4' energy: -33.190
flat angles C4'-P-C4' energy: -36.645
flat angles P-C4'-P energy: -22.817
tors. eta vs tors. theta energy: -43.638
Dist. restrs. and SS energy: 7.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 265
Temperature: 0.950000
Total energy: -504.768064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.768064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.884220 (E_RNA)
where:
Base-Base interactions energy: -350.142
where: short stacking energy: -135.359
Base-Backbone interact. energy: -1.179
local terms energy: -165.562954
where:
bonds (distance) C4'-P energy: -26.453
bonds (distance) P-C4' energy: -31.174
flat angles C4'-P-C4' energy: -35.771
flat angles P-C4'-P energy: -25.577
tors. eta vs tors. theta energy: -46.588
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: 3, replica: 4
=====================================
Write number: 265
Temperature: 1.000000
Total energy: -483.766023 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.766023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.703515 (E_RNA)
where:
Base-Base interactions energy: -334.981
where: short stacking energy: -140.345
Base-Backbone interact. energy: -0.361
local terms energy: -167.363324
where:
bonds (distance) C4'-P energy: -37.639
bonds (distance) P-C4' energy: -37.882
flat angles C4'-P-C4' energy: -32.546
flat angles P-C4'-P energy: -16.391
tors. eta vs tors. theta energy: -42.905
Dist. restrs. and SS energy: 18.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 265
Temperature: 1.050000
Total energy: -419.428368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.428368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.793026 (E_RNA)
where:
Base-Base interactions energy: -285.236
where: short stacking energy: -104.999
Base-Backbone interact. energy: -2.574
local terms energy: -145.982697
where:
bonds (distance) C4'-P energy: -36.284
bonds (distance) P-C4' energy: -30.558
flat angles C4'-P-C4' energy: -28.873
flat angles P-C4'-P energy: -23.271
tors. eta vs tors. theta energy: -26.997
Dist. restrs. and SS energy: 14.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 265
Temperature: 1.100000
Total energy: -426.107817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.107817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.433070 (E_RNA)
where:
Base-Base interactions energy: -292.934
where: short stacking energy: -121.413
Base-Backbone interact. energy: -0.348
local terms energy: -148.150791
where:
bonds (distance) C4'-P energy: -30.527
bonds (distance) P-C4' energy: -32.468
flat angles C4'-P-C4' energy: -23.930
flat angles P-C4'-P energy: -22.690
tors. eta vs tors. theta energy: -38.536
Dist. restrs. and SS energy: 15.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 265
Temperature: 1.150000
Total energy: -273.210891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.210891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.127492 (E_RNA)
where:
Base-Base interactions energy: -192.668
where: short stacking energy: -67.092
Base-Backbone interact. energy: -1.060
local terms energy: -95.399983
where:
bonds (distance) C4'-P energy: -34.777
bonds (distance) P-C4' energy: -30.986
flat angles C4'-P-C4' energy: -16.933
flat angles P-C4'-P energy: -13.775
tors. eta vs tors. theta energy: 1.072
Dist. restrs. and SS energy: 15.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 265
Temperature: 1.200000
Total energy: -263.210009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.210009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.635959 (E_RNA)
where:
Base-Base interactions energy: -163.538
where: short stacking energy: -86.700
Base-Backbone interact. energy: 0.534
local terms energy: -122.631131
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -25.702
flat angles C4'-P-C4' energy: -31.231
flat angles P-C4'-P energy: -19.055
tors. eta vs tors. theta energy: -18.154
Dist. restrs. and SS energy: 22.426 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 265
Temperature: 1.250000
Total energy: -176.118533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.118533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.916351 (E_RNA)
where:
Base-Base interactions energy: -106.590
where: short stacking energy: -57.353
Base-Backbone interact. energy: -0.515
local terms energy: -88.811848
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -23.304
flat angles C4'-P-C4' energy: -25.562
flat angles P-C4'-P energy: -12.725
tors. eta vs tors. theta energy: -2.119
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: 9, replica: 6
=====================================
Write number: 265
Temperature: 1.300000
Total energy: -182.007584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.007584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.928595 (E_RNA)
where:
Base-Base interactions energy: -98.181
where: short stacking energy: -64.761
Base-Backbone interact. energy: -1.516
local terms energy: -101.231712
where:
bonds (distance) C4'-P energy: -29.592
bonds (distance) P-C4' energy: -30.244
flat angles C4'-P-C4' energy: -23.082
flat angles P-C4'-P energy: -12.066
tors. eta vs tors. theta energy: -6.248
Dist. restrs. and SS energy: 18.921 (S_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: 265
Temperature: 1.350000
Total energy: -195.261698 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.261698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.714426 (E_RNA)
where:
Base-Base interactions energy: -113.402
where: short stacking energy: -64.453
Base-Backbone interact. energy: -1.664
local terms energy: -95.886774
where:
bonds (distance) C4'-P energy: -23.695
bonds (distance) P-C4' energy: -25.108
flat angles C4'-P-C4' energy: -22.521
flat angles P-C4'-P energy: -23.238
tors. eta vs tors. theta energy: -1.325
Dist. restrs. and SS energy: 14.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 266
Temperature: 0.900000
Total energy: -531.915957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.915957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.736848 (E_RNA)
where:
Base-Base interactions energy: -368.052
where: short stacking energy: -160.827
Base-Backbone interact. energy: -0.923
local terms energy: -172.761432
where:
bonds (distance) C4'-P energy: -28.056
bonds (distance) P-C4' energy: -37.649
flat angles C4'-P-C4' energy: -36.136
flat angles P-C4'-P energy: -24.626
tors. eta vs tors. theta energy: -46.293
Dist. restrs. and SS energy: 9.821 (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: 1
=====================================
Write number: 266
Temperature: 0.950000
Total energy: -486.755027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.755027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.233164 (E_RNA)
where:
Base-Base interactions energy: -333.281
where: short stacking energy: -135.864
Base-Backbone interact. energy: -1.455
local terms energy: -164.497062
where:
bonds (distance) C4'-P energy: -29.839
bonds (distance) P-C4' energy: -32.425
flat angles C4'-P-C4' energy: -35.525
flat angles P-C4'-P energy: -25.680
tors. eta vs tors. theta energy: -41.028
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: 3, replica: 4
=====================================
Write number: 266
Temperature: 1.000000
Total energy: -489.148113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.148113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.197795 (E_RNA)
where:
Base-Base interactions energy: -351.831
where: short stacking energy: -143.517
Base-Backbone interact. energy: 1.550
local terms energy: -158.916494
where:
bonds (distance) C4'-P energy: -32.003
bonds (distance) P-C4' energy: -26.749
flat angles C4'-P-C4' energy: -30.903
flat angles P-C4'-P energy: -24.671
tors. eta vs tors. theta energy: -44.590
Dist. restrs. and SS energy: 20.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 266
Temperature: 1.050000
Total energy: -428.171946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.171946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.737164 (E_RNA)
where:
Base-Base interactions energy: -310.837
where: short stacking energy: -109.095
Base-Backbone interact. energy: 0.224
local terms energy: -134.124878
where:
bonds (distance) C4'-P energy: -27.345
bonds (distance) P-C4' energy: -25.906
flat angles C4'-P-C4' energy: -25.867
flat angles P-C4'-P energy: -25.635
tors. eta vs tors. theta energy: -29.371
Dist. restrs. and SS energy: 16.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 266
Temperature: 1.100000
Total energy: -424.911150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.911150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.983428 (E_RNA)
where:
Base-Base interactions energy: -279.303
where: short stacking energy: -113.189
Base-Backbone interact. energy: -0.192
local terms energy: -163.487996
where:
bonds (distance) C4'-P energy: -33.097
bonds (distance) P-C4' energy: -34.187
flat angles C4'-P-C4' energy: -37.214
flat angles P-C4'-P energy: -26.519
tors. eta vs tors. theta energy: -32.470
Dist. restrs. and SS energy: 18.072 (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: 3
=====================================
Write number: 266
Temperature: 1.150000
Total energy: -245.276397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -245.276397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.900935 (E_RNA)
where:
Base-Base interactions energy: -161.610
where: short stacking energy: -75.675
Base-Backbone interact. energy: -0.138
local terms energy: -99.152238
where:
bonds (distance) C4'-P energy: -22.858
bonds (distance) P-C4' energy: -24.276
flat angles C4'-P-C4' energy: -27.084
flat angles P-C4'-P energy: -17.475
tors. eta vs tors. theta energy: -7.459
Dist. restrs. and SS energy: 15.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 266
Temperature: 1.200000
Total energy: -259.425279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.425279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.534969 (E_RNA)
where:
Base-Base interactions energy: -160.660
where: short stacking energy: -82.311
Base-Backbone interact. energy: 2.880
local terms energy: -124.755204
where:
bonds (distance) C4'-P energy: -34.749
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -28.417
flat angles P-C4'-P energy: -13.811
tors. eta vs tors. theta energy: -16.423
Dist. restrs. and SS energy: 23.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 266
Temperature: 1.250000
Total energy: -180.440769 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.440769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.460694 (E_RNA)
where:
Base-Base interactions energy: -87.185
where: short stacking energy: -57.474
Base-Backbone interact. energy: -0.465
local terms energy: -105.810695
where:
bonds (distance) C4'-P energy: -34.208
bonds (distance) P-C4' energy: -32.233
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -9.480
tors. eta vs tors. theta energy: -0.491
Dist. restrs. and SS energy: 13.020 (S_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: 266
Temperature: 1.300000
Total energy: -184.794733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.794733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.765074 (E_RNA)
where:
Base-Base interactions energy: -91.032
where: short stacking energy: -50.565
Base-Backbone interact. energy: -0.840
local terms energy: -111.893110
where:
bonds (distance) C4'-P energy: -34.170
bonds (distance) P-C4' energy: -30.939
flat angles C4'-P-C4' energy: -24.345
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -2.209
Dist. restrs. and SS energy: 18.970 (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: 6
=====================================
Write number: 266
Temperature: 1.350000
Total energy: -140.088239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.088239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.458188 (E_RNA)
where:
Base-Base interactions energy: -54.954
where: short stacking energy: -44.823
Base-Backbone interact. energy: -0.757
local terms energy: -101.746827
where:
bonds (distance) C4'-P energy: -29.105
bonds (distance) P-C4' energy: -31.851
flat angles C4'-P-C4' energy: -26.149
flat angles P-C4'-P energy: -16.610
tors. eta vs tors. theta energy: 1.968
Dist. restrs. and SS energy: 17.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 267
Temperature: 0.900000
Total energy: -524.833702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.833702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.845033 (E_RNA)
where:
Base-Base interactions energy: -366.395
where: short stacking energy: -124.525
Base-Backbone interact. energy: -0.748
local terms energy: -165.702213
where:
bonds (distance) C4'-P energy: -29.743
bonds (distance) P-C4' energy: -34.951
flat angles C4'-P-C4' energy: -31.472
flat angles P-C4'-P energy: -27.008
tors. eta vs tors. theta energy: -42.528
Dist. restrs. and SS energy: 8.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 267
Temperature: 0.950000
Total energy: -496.029603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.029603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.290802 (E_RNA)
where:
Base-Base interactions energy: -344.430
where: short stacking energy: -137.414
Base-Backbone interact. energy: -2.656
local terms energy: -166.204982
where:
bonds (distance) C4'-P energy: -31.760
bonds (distance) P-C4' energy: -38.212
flat angles C4'-P-C4' energy: -32.709
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -41.828
Dist. restrs. and SS energy: 17.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 267
Temperature: 1.000000
Total energy: -487.416013 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.416013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.414553 (E_RNA)
where:
Base-Base interactions energy: -342.668
where: short stacking energy: -138.015
Base-Backbone interact. energy: -1.089
local terms energy: -153.657579
where:
bonds (distance) C4'-P energy: -34.508
bonds (distance) P-C4' energy: -32.179
flat angles C4'-P-C4' energy: -32.401
flat angles P-C4'-P energy: -12.227
tors. eta vs tors. theta energy: -42.342
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: 4, replica: 8
=====================================
Write number: 267
Temperature: 1.050000
Total energy: -431.057591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.057591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.225525 (E_RNA)
where:
Base-Base interactions energy: -299.377
where: short stacking energy: -129.347
Base-Backbone interact. energy: -0.723
local terms energy: -149.125468
where:
bonds (distance) C4'-P energy: -32.361
bonds (distance) P-C4' energy: -32.155
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -13.033
tors. eta vs tors. theta energy: -37.439
Dist. restrs. and SS energy: 18.168 (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: 10
=====================================
Write number: 267
Temperature: 1.100000
Total energy: -400.087412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.087412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.283464 (E_RNA)
where:
Base-Base interactions energy: -273.758
where: short stacking energy: -101.029
Base-Backbone interact. energy: 0.703
local terms energy: -144.227959
where:
bonds (distance) C4'-P energy: -34.104
bonds (distance) P-C4' energy: -30.416
flat angles C4'-P-C4' energy: -31.471
flat angles P-C4'-P energy: -21.795
tors. eta vs tors. theta energy: -26.442
Dist. restrs. and SS energy: 17.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 267
Temperature: 1.150000
Total energy: -265.021801 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.021801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.508385 (E_RNA)
where:
Base-Base interactions energy: -160.821
where: short stacking energy: -75.518
Base-Backbone interact. energy: -0.139
local terms energy: -117.547980
where:
bonds (distance) C4'-P energy: -26.929
bonds (distance) P-C4' energy: -33.429
flat angles C4'-P-C4' energy: -28.992
flat angles P-C4'-P energy: -21.563
tors. eta vs tors. theta energy: -6.635
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: 7, replica: 7
=====================================
Write number: 267
Temperature: 1.200000
Total energy: -240.339729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.339729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -253.621554 (E_RNA)
where:
Base-Base interactions energy: -134.842
where: short stacking energy: -61.857
Base-Backbone interact. energy: -0.407
local terms energy: -118.372636
where:
bonds (distance) C4'-P energy: -35.556
bonds (distance) P-C4' energy: -36.747
flat angles C4'-P-C4' energy: -22.612
flat angles P-C4'-P energy: -13.404
tors. eta vs tors. theta energy: -10.053
Dist. restrs. and SS energy: 13.282 (S_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: 267
Temperature: 1.250000
Total energy: -154.563998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.563998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.733725 (E_RNA)
where:
Base-Base interactions energy: -63.326
where: short stacking energy: -42.417
Base-Backbone interact. energy: 0.446
local terms energy: -99.853475
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -27.992
flat angles C4'-P-C4' energy: -24.966
flat angles P-C4'-P energy: -19.249
tors. eta vs tors. theta energy: -1.520
Dist. restrs. and SS energy: 8.170 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 267
Temperature: 1.300000
Total energy: -161.797030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.797030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.504709 (E_RNA)
where:
Base-Base interactions energy: -72.009
where: short stacking energy: -54.601
Base-Backbone interact. energy: -0.415
local terms energy: -99.080839
where:
bonds (distance) C4'-P energy: -22.340
bonds (distance) P-C4' energy: -31.284
flat angles C4'-P-C4' energy: -24.277
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -4.585
Dist. restrs. and SS energy: 9.708 (S_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: 267
Temperature: 1.350000
Total energy: -144.644381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.644381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.857363 (E_RNA)
where:
Base-Base interactions energy: -64.151
where: short stacking energy: -36.575
Base-Backbone interact. energy: -1.604
local terms energy: -88.102864
where:
bonds (distance) C4'-P energy: -17.887
bonds (distance) P-C4' energy: -31.935
flat angles C4'-P-C4' energy: -26.388
flat angles P-C4'-P energy: -18.611
tors. eta vs tors. theta energy: 6.718
Dist. restrs. and SS energy: 9.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 268
Temperature: 0.900000
Total energy: -530.709798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.709798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.771158 (E_RNA)
where:
Base-Base interactions energy: -381.517
where: short stacking energy: -151.852
Base-Backbone interact. energy: -0.678
local terms energy: -157.575514
where:
bonds (distance) C4'-P energy: -26.269
bonds (distance) P-C4' energy: -32.511
flat angles C4'-P-C4' energy: -33.505
flat angles P-C4'-P energy: -26.216
tors. eta vs tors. theta energy: -39.074
Dist. restrs. and SS energy: 9.061 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 268
Temperature: 0.950000
Total energy: -497.051402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.051402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.315516 (E_RNA)
where:
Base-Base interactions energy: -346.478
where: short stacking energy: -136.893
Base-Backbone interact. energy: -1.362
local terms energy: -166.475812
where:
bonds (distance) C4'-P energy: -25.418
bonds (distance) P-C4' energy: -36.052
flat angles C4'-P-C4' energy: -39.284
flat angles P-C4'-P energy: -21.659
tors. eta vs tors. theta energy: -44.062
Dist. restrs. and SS energy: 17.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 268
Temperature: 1.000000
Total energy: -438.567286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.567286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.890577 (E_RNA)
where:
Base-Base interactions energy: -289.838
where: short stacking energy: -126.931
Base-Backbone interact. energy: -0.392
local terms energy: -167.661216
where:
bonds (distance) C4'-P energy: -35.548
bonds (distance) P-C4' energy: -33.166
flat angles C4'-P-C4' energy: -37.330
flat angles P-C4'-P energy: -24.385
tors. eta vs tors. theta energy: -37.232
Dist. restrs. and SS energy: 19.323 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 268
Temperature: 1.050000
Total energy: -478.337842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.337842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.001354 (E_RNA)
where:
Base-Base interactions energy: -336.846
where: short stacking energy: -140.837
Base-Backbone interact. energy: 1.811
local terms energy: -157.966554
where:
bonds (distance) C4'-P energy: -30.638
bonds (distance) P-C4' energy: -30.905
flat angles C4'-P-C4' energy: -31.649
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -45.795
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: 5, replica: 10
=====================================
Write number: 268
Temperature: 1.100000
Total energy: -436.254471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.254471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.927948 (E_RNA)
where:
Base-Base interactions energy: -303.681
where: short stacking energy: -125.613
Base-Backbone interact. energy: -1.281
local terms energy: -141.966284
where:
bonds (distance) C4'-P energy: -32.769
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -30.454
flat angles P-C4'-P energy: -23.792
tors. eta vs tors. theta energy: -25.813
Dist. restrs. and SS energy: 10.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 268
Temperature: 1.150000
Total energy: -253.972305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.972305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.950983 (E_RNA)
where:
Base-Base interactions energy: -154.893
where: short stacking energy: -80.117
Base-Backbone interact. energy: 0.765
local terms energy: -115.822451
where:
bonds (distance) C4'-P energy: -27.567
bonds (distance) P-C4' energy: -26.968
flat angles C4'-P-C4' energy: -29.488
flat angles P-C4'-P energy: -22.728
tors. eta vs tors. theta energy: -9.071
Dist. restrs. and SS energy: 15.979 (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: 7
=====================================
Write number: 268
Temperature: 1.200000
Total energy: -225.390138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.390138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.584808 (E_RNA)
where:
Base-Base interactions energy: -124.265
where: short stacking energy: -56.370
Base-Backbone interact. energy: -0.826
local terms energy: -116.494139
where:
bonds (distance) C4'-P energy: -20.768
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -18.672
tors. eta vs tors. theta energy: -12.523
Dist. restrs. and SS energy: 16.195 (S_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: 268
Temperature: 1.250000
Total energy: -164.084299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.084299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.100494 (E_RNA)
where:
Base-Base interactions energy: -84.851
where: short stacking energy: -47.072
Base-Backbone interact. energy: 0.624
local terms energy: -92.872700
where:
bonds (distance) C4'-P energy: -27.643
bonds (distance) P-C4' energy: -32.764
flat angles C4'-P-C4' energy: -21.310
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: 1.392
Dist. restrs. and SS energy: 13.016 (S_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: 268
Temperature: 1.300000
Total energy: -166.527706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.527706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.307506 (E_RNA)
where:
Base-Base interactions energy: -78.043
where: short stacking energy: -47.745
Base-Backbone interact. energy: 1.023
local terms energy: -99.288159
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -28.359
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -7.896
tors. eta vs tors. theta energy: -1.570
Dist. restrs. and SS energy: 9.780 (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: 2
=====================================
Write number: 268
Temperature: 1.350000
Total energy: -152.525270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.525270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.474240 (E_RNA)
where:
Base-Base interactions energy: -93.788
where: short stacking energy: -48.791
Base-Backbone interact. energy: -0.616
local terms energy: -77.070410
where:
bonds (distance) C4'-P energy: -26.552
bonds (distance) P-C4' energy: -20.173
flat angles C4'-P-C4' energy: -25.399
flat angles P-C4'-P energy: -11.705
tors. eta vs tors. theta energy: 6.759
Dist. restrs. and SS energy: 18.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 269
Temperature: 0.900000
Total energy: -509.284062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.284062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.142183 (E_RNA)
where:
Base-Base interactions energy: -358.141
where: short stacking energy: -153.930
Base-Backbone interact. energy: 0.111
local terms energy: -161.111864
where:
bonds (distance) C4'-P energy: -30.140
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -35.487
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -41.599
Dist. restrs. and SS energy: 9.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 269
Temperature: 0.950000
Total energy: -504.861852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.861852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.114608 (E_RNA)
where:
Base-Base interactions energy: -355.834
where: short stacking energy: -135.695
Base-Backbone interact. energy: 0.342
local terms energy: -168.622578
where:
bonds (distance) C4'-P energy: -32.799
bonds (distance) P-C4' energy: -33.806
flat angles C4'-P-C4' energy: -36.458
flat angles P-C4'-P energy: -24.708
tors. eta vs tors. theta energy: -40.852
Dist. restrs. and SS energy: 19.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 8
=====================================
Write number: 269
Temperature: 1.000000
Total energy: -438.395878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.395878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.853853 (E_RNA)
where:
Base-Base interactions energy: -308.597
where: short stacking energy: -113.942
Base-Backbone interact. energy: -0.816
local terms energy: -145.441401
where:
bonds (distance) C4'-P energy: -27.815
bonds (distance) P-C4' energy: -30.221
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -27.159
tors. eta vs tors. theta energy: -28.505
Dist. restrs. and SS energy: 16.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 269
Temperature: 1.050000
Total energy: -425.877266 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.877266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.286090 (E_RNA)
where:
Base-Base interactions energy: -292.045
where: short stacking energy: -115.417
Base-Backbone interact. energy: -1.661
local terms energy: -145.580642
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -36.770
flat angles P-C4'-P energy: -20.393
tors. eta vs tors. theta energy: -27.766
Dist. restrs. and SS energy: 13.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 269
Temperature: 1.100000
Total energy: -461.840774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.840774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.210496 (E_RNA)
where:
Base-Base interactions energy: -319.885
where: short stacking energy: -131.550
Base-Backbone interact. energy: -0.588
local terms energy: -153.738485
where:
bonds (distance) C4'-P energy: -22.547
bonds (distance) P-C4' energy: -31.837
flat angles C4'-P-C4' energy: -28.041
flat angles P-C4'-P energy: -27.862
tors. eta vs tors. theta energy: -43.452
Dist. restrs. and SS energy: 12.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 269
Temperature: 1.150000
Total energy: -240.706256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.706256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.327755 (E_RNA)
where:
Base-Base interactions energy: -127.421
where: short stacking energy: -52.763
Base-Backbone interact. energy: -0.190
local terms energy: -124.716257
where:
bonds (distance) C4'-P energy: -32.532
bonds (distance) P-C4' energy: -35.243
flat angles C4'-P-C4' energy: -34.129
flat angles P-C4'-P energy: -21.489
tors. eta vs tors. theta energy: -1.323
Dist. restrs. and SS energy: 11.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 269
Temperature: 1.200000
Total energy: -203.515441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.515441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.249748 (E_RNA)
where:
Base-Base interactions energy: -90.665
where: short stacking energy: -53.970
Base-Backbone interact. energy: -1.524
local terms energy: -122.060139
where:
bonds (distance) C4'-P energy: -32.394
bonds (distance) P-C4' energy: -33.082
flat angles C4'-P-C4' energy: -31.646
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -6.933
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: 8, replica: 5
=====================================
Write number: 269
Temperature: 1.250000
Total energy: -194.973185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.973185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.516006 (E_RNA)
where:
Base-Base interactions energy: -112.538
where: short stacking energy: -67.032
Base-Backbone interact. energy: 0.796
local terms energy: -98.773986
where:
bonds (distance) C4'-P energy: -21.584
bonds (distance) P-C4' energy: -29.154
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -6.023
Dist. restrs. and SS energy: 15.543 (S_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: 269
Temperature: 1.300000
Total energy: -147.785382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.785382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.792996 (E_RNA)
where:
Base-Base interactions energy: -66.950
where: short stacking energy: -47.485
Base-Backbone interact. energy: -0.617
local terms energy: -101.225769
where:
bonds (distance) C4'-P energy: -31.647
bonds (distance) P-C4' energy: -26.564
flat angles C4'-P-C4' energy: -22.772
flat angles P-C4'-P energy: -11.131
tors. eta vs tors. theta energy: -9.111
Dist. restrs. and SS energy: 21.008 (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: 2
=====================================
Write number: 269
Temperature: 1.350000
Total energy: -123.493618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.493618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.212814 (E_RNA)
where:
Base-Base interactions energy: -54.986
where: short stacking energy: -22.144
Base-Backbone interact. energy: -0.209
local terms energy: -80.017145
where:
bonds (distance) C4'-P energy: -25.088
bonds (distance) P-C4' energy: -31.110
flat angles C4'-P-C4' energy: -26.589
flat angles P-C4'-P energy: -13.189
tors. eta vs tors. theta energy: 15.958
Dist. restrs. and SS energy: 11.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 270
Temperature: 0.900000
Total energy: -523.505463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.505463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.133154 (E_RNA)
where:
Base-Base interactions energy: -372.968
where: short stacking energy: -132.712
Base-Backbone interact. energy: 0.674
local terms energy: -161.839221
where:
bonds (distance) C4'-P energy: -27.248
bonds (distance) P-C4' energy: -39.434
flat angles C4'-P-C4' energy: -32.380
flat angles P-C4'-P energy: -17.515
tors. eta vs tors. theta energy: -45.263
Dist. restrs. and SS energy: 10.628 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 270
Temperature: 0.950000
Total energy: -505.780911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.780911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.664145 (E_RNA)
where:
Base-Base interactions energy: -351.948
where: short stacking energy: -140.559
Base-Backbone interact. energy: -2.377
local terms energy: -170.633773
where:
bonds (distance) C4'-P energy: -39.308
bonds (distance) P-C4' energy: -31.589
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -20.295
tors. eta vs tors. theta energy: -49.855
Dist. restrs. and SS energy: 18.883 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 270
Temperature: 1.000000
Total energy: -461.635382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.635382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.930427 (E_RNA)
where:
Base-Base interactions energy: -308.718
where: short stacking energy: -131.905
Base-Backbone interact. energy: -0.670
local terms energy: -169.542372
where:
bonds (distance) C4'-P energy: -34.184
bonds (distance) P-C4' energy: -34.944
flat angles C4'-P-C4' energy: -35.554
flat angles P-C4'-P energy: -24.608
tors. eta vs tors. theta energy: -40.252
Dist. restrs. and SS energy: 17.295 (S_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: 270
Temperature: 1.050000
Total energy: -440.183196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.183196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.430834 (E_RNA)
where:
Base-Base interactions energy: -315.219
where: short stacking energy: -120.978
Base-Backbone interact. energy: -0.680
local terms energy: -141.531729
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -22.725
flat angles C4'-P-C4' energy: -30.687
flat angles P-C4'-P energy: -26.292
tors. eta vs tors. theta energy: -32.606
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: 5, replica: 1
=====================================
Write number: 270
Temperature: 1.100000
Total energy: -446.107424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.107424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.148651 (E_RNA)
where:
Base-Base interactions energy: -313.975
where: short stacking energy: -124.833
Base-Backbone interact. energy: -0.684
local terms energy: -147.489988
where:
bonds (distance) C4'-P energy: -22.538
bonds (distance) P-C4' energy: -30.862
flat angles C4'-P-C4' energy: -29.965
flat angles P-C4'-P energy: -27.275
tors. eta vs tors. theta energy: -36.851
Dist. restrs. and SS energy: 16.041 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 270
Temperature: 1.150000
Total energy: -227.268256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.268256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.960784 (E_RNA)
where:
Base-Base interactions energy: -133.603
where: short stacking energy: -57.187
Base-Backbone interact. energy: -0.749
local terms energy: -109.608600
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -28.484
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -22.392
tors. eta vs tors. theta energy: -4.708
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: 5
=====================================
Write number: 270
Temperature: 1.200000
Total energy: -223.567827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.567827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.458577 (E_RNA)
where:
Base-Base interactions energy: -113.538
where: short stacking energy: -73.982
Base-Backbone interact. energy: -0.282
local terms energy: -120.902627
where:
bonds (distance) C4'-P energy: -26.081
bonds (distance) P-C4' energy: -33.164
flat angles C4'-P-C4' energy: -30.034
flat angles P-C4'-P energy: -17.463
tors. eta vs tors. theta energy: -14.160
Dist. restrs. and SS energy: 10.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 270
Temperature: 1.250000
Total energy: -164.021524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.021524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.522178 (E_RNA)
where:
Base-Base interactions energy: -73.893
where: short stacking energy: -51.991
Base-Backbone interact. energy: -0.273
local terms energy: -115.399085
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -37.019
flat angles C4'-P-C4' energy: -26.166
flat angles P-C4'-P energy: -21.411
tors. eta vs tors. theta energy: -0.908
Dist. restrs. and SS energy: 25.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 270
Temperature: 1.300000
Total energy: -143.219172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.219172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.770164 (E_RNA)
where:
Base-Base interactions energy: -57.452
where: short stacking energy: -29.427
Base-Backbone interact. energy: 1.226
local terms energy: -102.544113
where:
bonds (distance) C4'-P energy: -32.185
bonds (distance) P-C4' energy: -30.866
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: 7.762
Dist. restrs. and SS energy: 15.551 (S_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: 270
Temperature: 1.350000
Total energy: -155.185534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.185534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.153648 (E_RNA)
where:
Base-Base interactions energy: -69.846
where: short stacking energy: -39.860
Base-Backbone interact. energy: 1.481
local terms energy: -98.788671
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -20.821
flat angles C4'-P-C4' energy: -28.376
flat angles P-C4'-P energy: -15.102
tors. eta vs tors. theta energy: -1.400
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 271
Temperature: 0.900000
Total energy: -524.771228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.771228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.877032 (E_RNA)
where:
Base-Base interactions energy: -372.570
where: short stacking energy: -145.816
Base-Backbone interact. energy: -1.227
local terms energy: -161.079864
where:
bonds (distance) C4'-P energy: -32.513
bonds (distance) P-C4' energy: -32.142
flat angles C4'-P-C4' energy: -33.565
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -42.422
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: 2, replica: 4
=====================================
Write number: 271
Temperature: 0.950000
Total energy: -502.824552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.824552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.392415 (E_RNA)
where:
Base-Base interactions energy: -368.083
where: short stacking energy: -146.302
Base-Backbone interact. energy: -1.099
local terms energy: -152.210267
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -29.719
flat angles C4'-P-C4' energy: -32.753
flat angles P-C4'-P energy: -15.912
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 18.568 (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: 271
Temperature: 1.000000
Total energy: -459.850492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.850492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.756684 (E_RNA)
where:
Base-Base interactions energy: -316.908
where: short stacking energy: -119.853
Base-Backbone interact. energy: -1.281
local terms energy: -151.567444
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -33.405
flat angles C4'-P-C4' energy: -31.661
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -32.339
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: 1
=====================================
Write number: 271
Temperature: 1.050000
Total energy: -472.288115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.288115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.097179 (E_RNA)
where:
Base-Base interactions energy: -324.256
where: short stacking energy: -129.153
Base-Backbone interact. energy: -1.892
local terms energy: -157.949372
where:
bonds (distance) C4'-P energy: -25.733
bonds (distance) P-C4' energy: -32.981
flat angles C4'-P-C4' energy: -37.147
flat angles P-C4'-P energy: -19.892
tors. eta vs tors. theta energy: -42.197
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: 5, replica: 8
=====================================
Write number: 271
Temperature: 1.100000
Total energy: -425.280317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.280317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.109097 (E_RNA)
where:
Base-Base interactions energy: -317.111
where: short stacking energy: -123.199
Base-Backbone interact. energy: -0.571
local terms energy: -126.426671
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -21.589
flat angles P-C4'-P energy: -10.963
tors. eta vs tors. theta energy: -33.322
Dist. restrs. and SS energy: 18.829 (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: 271
Temperature: 1.150000
Total energy: -237.411586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.411586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.741089 (E_RNA)
where:
Base-Base interactions energy: -140.562
where: short stacking energy: -73.118
Base-Backbone interact. energy: -0.711
local terms energy: -107.511221
where:
bonds (distance) C4'-P energy: -28.868
bonds (distance) P-C4' energy: -22.042
flat angles C4'-P-C4' energy: -29.635
flat angles P-C4'-P energy: -21.318
tors. eta vs tors. theta energy: -5.648
Dist. restrs. and SS energy: 11.330 (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: 3
=====================================
Write number: 271
Temperature: 1.200000
Total energy: -244.398735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.398735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.898958 (E_RNA)
where:
Base-Base interactions energy: -141.841
where: short stacking energy: -72.990
Base-Backbone interact. energy: -0.914
local terms energy: -117.219937
where:
bonds (distance) C4'-P energy: -24.655
bonds (distance) P-C4' energy: -32.025
flat angles C4'-P-C4' energy: -35.363
flat angles P-C4'-P energy: -19.473
tors. eta vs tors. theta energy: -5.705
Dist. restrs. and SS energy: 14.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 271
Temperature: 1.250000
Total energy: -172.881082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.881082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.417093 (E_RNA)
where:
Base-Base interactions energy: -86.522
where: short stacking energy: -52.378
Base-Backbone interact. energy: 1.515
local terms energy: -96.410648
where:
bonds (distance) C4'-P energy: -30.307
bonds (distance) P-C4' energy: -21.654
flat angles C4'-P-C4' energy: -27.599
flat angles P-C4'-P energy: -11.132
tors. eta vs tors. theta energy: -5.718
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: 9, replica: 7
=====================================
Write number: 271
Temperature: 1.300000
Total energy: -188.356694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.356694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.933511 (E_RNA)
where:
Base-Base interactions energy: -99.341
where: short stacking energy: -58.463
Base-Backbone interact. energy: -0.877
local terms energy: -102.715969
where:
bonds (distance) C4'-P energy: -28.932
bonds (distance) P-C4' energy: -24.710
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: -4.076
Dist. restrs. and SS energy: 14.577 (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: 6
=====================================
Write number: 271
Temperature: 1.350000
Total energy: -138.691432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.691432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.962601 (E_RNA)
where:
Base-Base interactions energy: -63.397
where: short stacking energy: -31.426
Base-Backbone interact. energy: -2.441
local terms energy: -92.124267
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -33.255
flat angles C4'-P-C4' energy: -18.894
flat angles P-C4'-P energy: -22.136
tors. eta vs tors. theta energy: 1.713
Dist. restrs. and SS energy: 19.271 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 272
Temperature: 0.900000
Total energy: -532.671866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.671866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.418136 (E_RNA)
where:
Base-Base interactions energy: -374.987
where: short stacking energy: -149.138
Base-Backbone interact. energy: -0.743
local terms energy: -167.688266
where:
bonds (distance) C4'-P energy: -25.936
bonds (distance) P-C4' energy: -36.289
flat angles C4'-P-C4' energy: -41.776
flat angles P-C4'-P energy: -21.984
tors. eta vs tors. theta energy: -41.703
Dist. restrs. and SS energy: 10.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 272
Temperature: 0.950000
Total energy: -499.988089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.988089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.132775 (E_RNA)
where:
Base-Base interactions energy: -351.921
where: short stacking energy: -139.322
Base-Backbone interact. energy: -2.105
local terms energy: -164.106504
where:
bonds (distance) C4'-P energy: -31.109
bonds (distance) P-C4' energy: -37.289
flat angles C4'-P-C4' energy: -39.855
flat angles P-C4'-P energy: -15.807
tors. eta vs tors. theta energy: -40.047
Dist. restrs. and SS energy: 18.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 272
Temperature: 1.000000
Total energy: -492.106349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.106349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.529812 (E_RNA)
where:
Base-Base interactions energy: -344.992
where: short stacking energy: -128.358
Base-Backbone interact. energy: -0.763
local terms energy: -160.775360
where:
bonds (distance) C4'-P energy: -37.071
bonds (distance) P-C4' energy: -34.928
flat angles C4'-P-C4' energy: -30.245
flat angles P-C4'-P energy: -19.390
tors. eta vs tors. theta energy: -39.141
Dist. restrs. and SS energy: 14.423 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 272
Temperature: 1.050000
Total energy: -438.451147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -438.451147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.736445 (E_RNA)
where:
Base-Base interactions energy: -315.318
where: short stacking energy: -123.575
Base-Backbone interact. energy: 1.141
local terms energy: -135.559019
where:
bonds (distance) C4'-P energy: -25.303
bonds (distance) P-C4' energy: -29.460
flat angles C4'-P-C4' energy: -33.043
flat angles P-C4'-P energy: -19.715
tors. eta vs tors. theta energy: -28.039
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: 5, replica: 8
=====================================
Write number: 272
Temperature: 1.100000
Total energy: -404.328915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.328915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.844507 (E_RNA)
where:
Base-Base interactions energy: -284.775
where: short stacking energy: -103.041
Base-Backbone interact. energy: 3.017
local terms energy: -137.086432
where:
bonds (distance) C4'-P energy: -25.385
bonds (distance) P-C4' energy: -34.334
flat angles C4'-P-C4' energy: -27.067
flat angles P-C4'-P energy: -26.430
tors. eta vs tors. theta energy: -23.870
Dist. restrs. and SS energy: 14.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 272
Temperature: 1.150000
Total energy: -242.627980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.627980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.967723 (E_RNA)
where:
Base-Base interactions energy: -130.945
where: short stacking energy: -77.866
Base-Backbone interact. energy: -0.654
local terms energy: -125.367939
where:
bonds (distance) C4'-P energy: -34.574
bonds (distance) P-C4' energy: -28.963
flat angles C4'-P-C4' energy: -27.073
flat angles P-C4'-P energy: -16.929
tors. eta vs tors. theta energy: -17.829
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: 3
=====================================
Write number: 272
Temperature: 1.200000
Total energy: -237.719718 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.719718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.610045 (E_RNA)
where:
Base-Base interactions energy: -132.906
where: short stacking energy: -75.320
Base-Backbone interact. energy: 0.084
local terms energy: -117.788543
where:
bonds (distance) C4'-P energy: -28.696
bonds (distance) P-C4' energy: -27.635
flat angles C4'-P-C4' energy: -31.437
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -7.772
Dist. restrs. and SS energy: 12.890 (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: 2
=====================================
Write number: 272
Temperature: 1.250000
Total energy: -170.186510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.186510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.426089 (E_RNA)
where:
Base-Base interactions energy: -79.678
where: short stacking energy: -40.554
Base-Backbone interact. energy: -0.632
local terms energy: -100.116167
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -27.904
flat angles C4'-P-C4' energy: -22.283
flat angles P-C4'-P energy: -10.053
tors. eta vs tors. theta energy: -10.080
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: 9, replica: 7
=====================================
Write number: 272
Temperature: 1.300000
Total energy: -174.782247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.782247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.689312 (E_RNA)
where:
Base-Base interactions energy: -85.202
where: short stacking energy: -48.943
Base-Backbone interact. energy: 0.065
local terms energy: -99.552345
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -19.605
flat angles C4'-P-C4' energy: -32.386
flat angles P-C4'-P energy: -20.334
tors. eta vs tors. theta energy: -1.685
Dist. restrs. and SS energy: 9.907 (S_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: 272
Temperature: 1.350000
Total energy: -156.828854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.828854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.712830 (E_RNA)
where:
Base-Base interactions energy: -74.274
where: short stacking energy: -53.088
Base-Backbone interact. energy: 2.076
local terms energy: -94.514932
where:
bonds (distance) C4'-P energy: -29.193
bonds (distance) P-C4' energy: -24.083
flat angles C4'-P-C4' energy: -23.461
flat angles P-C4'-P energy: -8.891
tors. eta vs tors. theta energy: -8.887
Dist. restrs. and SS energy: 9.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 273
Temperature: 0.900000
Total energy: -526.740662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.740662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.455182 (E_RNA)
where:
Base-Base interactions energy: -362.099
where: short stacking energy: -145.804
Base-Backbone interact. energy: -0.274
local terms energy: -173.082442
where:
bonds (distance) C4'-P energy: -34.591
bonds (distance) P-C4' energy: -35.932
flat angles C4'-P-C4' energy: -33.882
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -44.308
Dist. restrs. and SS energy: 8.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 273
Temperature: 0.950000
Total energy: -504.189583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.189583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.353878 (E_RNA)
where:
Base-Base interactions energy: -357.363
where: short stacking energy: -142.813
Base-Backbone interact. energy: 0.070
local terms energy: -170.256006
where:
bonds (distance) C4'-P energy: -30.918
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -37.952
flat angles P-C4'-P energy: -22.556
tors. eta vs tors. theta energy: -45.513
Dist. restrs. and SS energy: 22.164 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.195 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 273
Temperature: 1.000000
Total energy: -489.179479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.179479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.671423 (E_RNA)
where:
Base-Base interactions energy: -342.933
where: short stacking energy: -132.510
Base-Backbone interact. energy: -1.721
local terms energy: -158.016820
where:
bonds (distance) C4'-P energy: -37.124
bonds (distance) P-C4' energy: -35.305
flat angles C4'-P-C4' energy: -30.783
flat angles P-C4'-P energy: -17.674
tors. eta vs tors. theta energy: -37.130
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: 4, replica: 10
=====================================
Write number: 273
Temperature: 1.050000
Total energy: -458.812491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.812491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.682787 (E_RNA)
where:
Base-Base interactions energy: -315.500
where: short stacking energy: -117.139
Base-Backbone interact. energy: 0.712
local terms energy: -152.894538
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -27.706
flat angles C4'-P-C4' energy: -34.575
flat angles P-C4'-P energy: -24.223
tors. eta vs tors. theta energy: -33.368
Dist. restrs. and SS energy: 8.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 273
Temperature: 1.100000
Total energy: -425.347967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.347967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.869481 (E_RNA)
where:
Base-Base interactions energy: -301.585
where: short stacking energy: -121.143
Base-Backbone interact. energy: -0.118
local terms energy: -140.166066
where:
bonds (distance) C4'-P energy: -26.042
bonds (distance) P-C4' energy: -31.098
flat angles C4'-P-C4' energy: -30.469
flat angles P-C4'-P energy: -17.509
tors. eta vs tors. theta energy: -35.048
Dist. restrs. and SS energy: 16.522 (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: 273
Temperature: 1.150000
Total energy: -254.537910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.537910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.513596 (E_RNA)
where:
Base-Base interactions energy: -150.651
where: short stacking energy: -84.806
Base-Backbone interact. energy: -0.088
local terms energy: -121.775199
where:
bonds (distance) C4'-P energy: -34.826
bonds (distance) P-C4' energy: -30.824
flat angles C4'-P-C4' energy: -20.422
flat angles P-C4'-P energy: -21.457
tors. eta vs tors. theta energy: -14.246
Dist. restrs. and SS energy: 17.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 273
Temperature: 1.200000
Total energy: -226.598804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.598804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.185861 (E_RNA)
where:
Base-Base interactions energy: -130.227
where: short stacking energy: -69.233
Base-Backbone interact. energy: -0.462
local terms energy: -109.783286
where:
bonds (distance) C4'-P energy: -29.338
bonds (distance) P-C4' energy: -23.223
flat angles C4'-P-C4' energy: -24.713
flat angles P-C4'-P energy: -22.413
tors. eta vs tors. theta energy: -10.096
Dist. restrs. and SS energy: 13.587 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 273
Temperature: 1.250000
Total energy: -178.984461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.984461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.978411 (E_RNA)
where:
Base-Base interactions energy: -78.541
where: short stacking energy: -44.976
Base-Backbone interact. energy: -0.439
local terms energy: -111.998252
where:
bonds (distance) C4'-P energy: -30.269
bonds (distance) P-C4' energy: -32.366
flat angles C4'-P-C4' energy: -27.034
flat angles P-C4'-P energy: -15.916
tors. eta vs tors. theta energy: -6.413
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: 9, replica: 2
=====================================
Write number: 273
Temperature: 1.300000
Total energy: -154.859313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.859313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.033395 (E_RNA)
where:
Base-Base interactions energy: -62.109
where: short stacking energy: -42.715
Base-Backbone interact. energy: 1.495
local terms energy: -112.103367
where:
bonds (distance) C4'-P energy: -28.754
bonds (distance) P-C4' energy: -32.234
flat angles C4'-P-C4' energy: -22.246
flat angles P-C4'-P energy: -26.234
tors. eta vs tors. theta energy: -2.636
Dist. restrs. and SS energy: 17.174 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 273
Temperature: 1.350000
Total energy: -158.804686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.804686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.407723 (E_RNA)
where:
Base-Base interactions energy: -79.265
where: short stacking energy: -34.631
Base-Backbone interact. energy: -0.709
local terms energy: -92.433396
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -24.761
flat angles C4'-P-C4' energy: -27.799
flat angles P-C4'-P energy: -17.251
tors. eta vs tors. theta energy: 3.833
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 274
Temperature: 0.900000
Total energy: -529.406804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.406804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.904261 (E_RNA)
where:
Base-Base interactions energy: -380.585
where: short stacking energy: -146.512
Base-Backbone interact. energy: -1.182
local terms energy: -166.754281
where:
bonds (distance) C4'-P energy: -28.210
bonds (distance) P-C4' energy: -32.965
flat angles C4'-P-C4' energy: -34.058
flat angles P-C4'-P energy: -20.004
tors. eta vs tors. theta energy: -51.517
Dist. restrs. and SS energy: 18.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 274
Temperature: 0.950000
Total energy: -532.682413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.682413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.039051 (E_RNA)
where:
Base-Base interactions energy: -372.045
where: short stacking energy: -158.884
Base-Backbone interact. energy: 0.013
local terms energy: -170.006918
where:
bonds (distance) C4'-P energy: -28.231
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -26.567
tors. eta vs tors. theta energy: -47.292
Dist. restrs. and SS energy: 9.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 274
Temperature: 1.000000
Total energy: -510.968333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.968333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.396183 (E_RNA)
where:
Base-Base interactions energy: -348.079
where: short stacking energy: -141.486
Base-Backbone interact. energy: -1.399
local terms energy: -174.918219
where:
bonds (distance) C4'-P energy: -28.057
bonds (distance) P-C4' energy: -34.897
flat angles C4'-P-C4' energy: -38.522
flat angles P-C4'-P energy: -28.370
tors. eta vs tors. theta energy: -45.073
Dist. restrs. and SS energy: 13.428 (S_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: 274
Temperature: 1.050000
Total energy: -455.821636 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.821636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.942025 (E_RNA)
where:
Base-Base interactions energy: -326.800
where: short stacking energy: -112.685
Base-Backbone interact. energy: -1.470
local terms energy: -143.671636
where:
bonds (distance) C4'-P energy: -30.136
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -30.381
flat angles P-C4'-P energy: -22.254
tors. eta vs tors. theta energy: -30.647
Dist. restrs. and SS energy: 16.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 274
Temperature: 1.100000
Total energy: -426.785342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.785342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.657909 (E_RNA)
where:
Base-Base interactions energy: -305.551
where: short stacking energy: -130.129
Base-Backbone interact. energy: -0.311
local terms energy: -136.795600
where:
bonds (distance) C4'-P energy: -30.169
bonds (distance) P-C4' energy: -25.342
flat angles C4'-P-C4' energy: -24.298
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -36.265
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: 6, replica: 5
=====================================
Write number: 274
Temperature: 1.150000
Total energy: -243.828618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.828618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.011888 (E_RNA)
where:
Base-Base interactions energy: -133.002
where: short stacking energy: -58.100
Base-Backbone interact. energy: 0.183
local terms energy: -122.193043
where:
bonds (distance) C4'-P energy: -31.563
bonds (distance) P-C4' energy: -28.583
flat angles C4'-P-C4' energy: -23.500
flat angles P-C4'-P energy: -26.062
tors. eta vs tors. theta energy: -12.486
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: 7, replica: 3
=====================================
Write number: 274
Temperature: 1.200000
Total energy: -280.697371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.697371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.236331 (E_RNA)
where:
Base-Base interactions energy: -175.062
where: short stacking energy: -93.922
Base-Backbone interact. energy: -0.444
local terms energy: -119.730343
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -22.650
flat angles C4'-P-C4' energy: -29.659
flat angles P-C4'-P energy: -26.214
tors. eta vs tors. theta energy: -18.809
Dist. restrs. and SS energy: 14.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 274
Temperature: 1.250000
Total energy: -193.646404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.646404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.542965 (E_RNA)
where:
Base-Base interactions energy: -89.969
where: short stacking energy: -50.179
Base-Backbone interact. energy: 1.015
local terms energy: -115.589088
where:
bonds (distance) C4'-P energy: -32.500
bonds (distance) P-C4' energy: -36.919
flat angles C4'-P-C4' energy: -28.892
flat angles P-C4'-P energy: -15.308
tors. eta vs tors. theta energy: -1.970
Dist. restrs. and SS energy: 10.897 (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: 6
=====================================
Write number: 274
Temperature: 1.300000
Total energy: -140.402465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.402465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.994699 (E_RNA)
where:
Base-Base interactions energy: -67.468
where: short stacking energy: -43.367
Base-Backbone interact. energy: 1.755
local terms energy: -91.281546
where:
bonds (distance) C4'-P energy: -20.738
bonds (distance) P-C4' energy: -32.392
flat angles C4'-P-C4' energy: -33.605
flat angles P-C4'-P energy: -13.332
tors. eta vs tors. theta energy: 8.786
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: 10, replica: 2
=====================================
Write number: 274
Temperature: 1.350000
Total energy: -142.847033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.847033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.681565 (E_RNA)
where:
Base-Base interactions energy: -71.364
where: short stacking energy: -36.168
Base-Backbone interact. energy: -1.501
local terms energy: -84.816205
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -32.054
flat angles C4'-P-C4' energy: -28.416
flat angles P-C4'-P energy: -10.621
tors. eta vs tors. theta energy: 13.762
Dist. restrs. and SS energy: 14.835 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 275
Temperature: 0.900000
Total energy: -544.748758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.748758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.075641 (E_RNA)
where:
Base-Base interactions energy: -380.443
where: short stacking energy: -153.495
Base-Backbone interact. energy: -1.475
local terms energy: -183.157957
where:
bonds (distance) C4'-P energy: -38.979
bonds (distance) P-C4' energy: -37.781
flat angles C4'-P-C4' energy: -35.736
flat angles P-C4'-P energy: -18.410
tors. eta vs tors. theta energy: -52.252
Dist. restrs. and SS energy: 20.327 (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: 1
=====================================
Write number: 275
Temperature: 0.950000
Total energy: -504.523448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.523448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.806095 (E_RNA)
where:
Base-Base interactions energy: -345.491
where: short stacking energy: -138.365
Base-Backbone interact. energy: -2.638
local terms energy: -169.351439
where:
bonds (distance) C4'-P energy: -30.997
bonds (distance) P-C4' energy: -36.224
flat angles C4'-P-C4' energy: -33.879
flat angles P-C4'-P energy: -23.589
tors. eta vs tors. theta energy: -44.662
Dist. restrs. and SS energy: 12.283 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.675 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 275
Temperature: 1.000000
Total energy: -491.271650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.271650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.380905 (E_RNA)
where:
Base-Base interactions energy: -341.161
where: short stacking energy: -141.537
Base-Backbone interact. energy: 2.440
local terms energy: -161.659297
where:
bonds (distance) C4'-P energy: -33.561
bonds (distance) P-C4' energy: -30.522
flat angles C4'-P-C4' energy: -34.300
flat angles P-C4'-P energy: -20.495
tors. eta vs tors. theta energy: -42.781
Dist. restrs. and SS energy: 9.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 275
Temperature: 1.050000
Total energy: -460.746945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.746945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.823393 (E_RNA)
where:
Base-Base interactions energy: -331.920
where: short stacking energy: -110.850
Base-Backbone interact. energy: -0.002
local terms energy: -141.901541
where:
bonds (distance) C4'-P energy: -28.200
bonds (distance) P-C4' energy: -33.393
flat angles C4'-P-C4' energy: -30.789
flat angles P-C4'-P energy: -23.707
tors. eta vs tors. theta energy: -25.814
Dist. restrs. and SS energy: 13.076 (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: 8
=====================================
Write number: 275
Temperature: 1.100000
Total energy: -412.737966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.737966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.358254 (E_RNA)
where:
Base-Base interactions energy: -286.069
where: short stacking energy: -109.570
Base-Backbone interact. energy: 0.019
local terms energy: -141.307993
where:
bonds (distance) C4'-P energy: -35.090
bonds (distance) P-C4' energy: -32.334
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -14.799
tors. eta vs tors. theta energy: -29.573
Dist. restrs. and SS energy: 14.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 275
Temperature: 1.150000
Total energy: -281.536671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.536671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.762091 (E_RNA)
where:
Base-Base interactions energy: -177.700
where: short stacking energy: -75.722
Base-Backbone interact. energy: 1.919
local terms energy: -119.980390
where:
bonds (distance) C4'-P energy: -26.301
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -19.449
flat angles P-C4'-P energy: -26.376
tors. eta vs tors. theta energy: -18.176
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: 7, replica: 5
=====================================
Write number: 275
Temperature: 1.200000
Total energy: -224.981025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.981025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.837077 (E_RNA)
where:
Base-Base interactions energy: -120.234
where: short stacking energy: -61.508
Base-Backbone interact. energy: -1.756
local terms energy: -114.846804
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -35.606
flat angles C4'-P-C4' energy: -25.186
flat angles P-C4'-P energy: -18.752
tors. eta vs tors. theta energy: -5.890
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: 8, replica: 6
=====================================
Write number: 275
Temperature: 1.250000
Total energy: -173.236708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.236708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.604028 (E_RNA)
where:
Base-Base interactions energy: -95.219
where: short stacking energy: -57.197
Base-Backbone interact. energy: -0.394
local terms energy: -90.990368
where:
bonds (distance) C4'-P energy: -24.254
bonds (distance) P-C4' energy: -19.365
flat angles C4'-P-C4' energy: -22.790
flat angles P-C4'-P energy: -20.313
tors. eta vs tors. theta energy: -4.268
Dist. restrs. and SS energy: 13.367 (S_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: 275
Temperature: 1.300000
Total energy: -225.403480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.403480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.612449 (E_RNA)
where:
Base-Base interactions energy: -137.476
where: short stacking energy: -60.261
Base-Backbone interact. energy: -0.756
local terms energy: -99.380517
where:
bonds (distance) C4'-P energy: -22.169
bonds (distance) P-C4' energy: -31.819
flat angles C4'-P-C4' energy: -20.636
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: -11.704
Dist. restrs. and SS energy: 12.209 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 275
Temperature: 1.350000
Total energy: -182.856791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.856791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.473993 (E_RNA)
where:
Base-Base interactions energy: -81.983
where: short stacking energy: -56.700
Base-Backbone interact. energy: 1.410
local terms energy: -116.900860
where:
bonds (distance) C4'-P energy: -28.469
bonds (distance) P-C4' energy: -20.924
flat angles C4'-P-C4' energy: -34.040
flat angles P-C4'-P energy: -21.674
tors. eta vs tors. theta energy: -11.794
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 276
Temperature: 0.900000
Total energy: -548.017757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.017757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.943149 (E_RNA)
where:
Base-Base interactions energy: -387.336
where: short stacking energy: -149.987
Base-Backbone interact. energy: -1.939
local terms energy: -175.938520
where:
bonds (distance) C4'-P energy: -32.324
bonds (distance) P-C4' energy: -32.441
flat angles C4'-P-C4' energy: -37.967
flat angles P-C4'-P energy: -22.942
tors. eta vs tors. theta energy: -50.265
Dist. restrs. and SS energy: 16.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 276
Temperature: 0.950000
Total energy: -495.030396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.030396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.488204 (E_RNA)
where:
Base-Base interactions energy: -341.463
where: short stacking energy: -120.900
Base-Backbone interact. energy: -1.714
local terms energy: -164.760179
where:
bonds (distance) C4'-P energy: -33.936
bonds (distance) P-C4' energy: -35.853
flat angles C4'-P-C4' energy: -39.929
flat angles P-C4'-P energy: -22.055
tors. eta vs tors. theta energy: -32.986
Dist. restrs. and SS energy: 12.458 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 276
Temperature: 1.000000
Total energy: -490.408880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.408880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.699777 (E_RNA)
where:
Base-Base interactions energy: -340.745
where: short stacking energy: -135.393
Base-Backbone interact. energy: 7.044
local terms energy: -165.998495
where:
bonds (distance) C4'-P energy: -31.222
bonds (distance) P-C4' energy: -27.117
flat angles C4'-P-C4' energy: -38.411
flat angles P-C4'-P energy: -26.341
tors. eta vs tors. theta energy: -42.908
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: 4, replica: 10
=====================================
Write number: 276
Temperature: 1.050000
Total energy: -466.361910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.361910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.909766 (E_RNA)
where:
Base-Base interactions energy: -353.128
where: short stacking energy: -123.201
Base-Backbone interact. energy: 0.308
local terms energy: -126.090361
where:
bonds (distance) C4'-P energy: -25.192
bonds (distance) P-C4' energy: -24.017
flat angles C4'-P-C4' energy: -26.129
flat angles P-C4'-P energy: -17.853
tors. eta vs tors. theta energy: -32.899
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: 5, replica: 8
=====================================
Write number: 276
Temperature: 1.100000
Total energy: -416.386576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.386576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.589895 (E_RNA)
where:
Base-Base interactions energy: -292.079
where: short stacking energy: -121.837
Base-Backbone interact. energy: -0.080
local terms energy: -145.431178
where:
bonds (distance) C4'-P energy: -27.474
bonds (distance) P-C4' energy: -28.562
flat angles C4'-P-C4' energy: -34.493
flat angles P-C4'-P energy: -19.798
tors. eta vs tors. theta energy: -35.105
Dist. restrs. and SS energy: 21.203 (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: 3
=====================================
Write number: 276
Temperature: 1.150000
Total energy: -227.498377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.498377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.139560 (E_RNA)
where:
Base-Base interactions energy: -111.350
where: short stacking energy: -57.286
Base-Backbone interact. energy: -0.040
local terms energy: -128.748790
where:
bonds (distance) C4'-P energy: -31.577
bonds (distance) P-C4' energy: -33.881
flat angles C4'-P-C4' energy: -28.844
flat angles P-C4'-P energy: -25.862
tors. eta vs tors. theta energy: -8.585
Dist. restrs. and SS energy: 12.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 276
Temperature: 1.200000
Total energy: -231.091444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.091444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.988526 (E_RNA)
where:
Base-Base interactions energy: -129.598
where: short stacking energy: -80.390
Base-Backbone interact. energy: 2.506
local terms energy: -115.860990
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -25.428
flat angles P-C4'-P energy: -9.939
tors. eta vs tors. theta energy: -22.093
Dist. restrs. and SS energy: 10.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.965 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 276
Temperature: 1.250000
Total energy: -168.020217 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.020217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.557737 (E_RNA)
where:
Base-Base interactions energy: -79.127
where: short stacking energy: -46.962
Base-Backbone interact. energy: -0.387
local terms energy: -96.043397
where:
bonds (distance) C4'-P energy: -28.083
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -21.999
flat angles P-C4'-P energy: -15.630
tors. eta vs tors. theta energy: 3.340
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: 9, replica: 7
=====================================
Write number: 276
Temperature: 1.300000
Total energy: -231.965991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.965991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.313914 (E_RNA)
where:
Base-Base interactions energy: -143.023
where: short stacking energy: -68.143
Base-Backbone interact. energy: -0.623
local terms energy: -105.667435
where:
bonds (distance) C4'-P energy: -30.447
bonds (distance) P-C4' energy: -31.378
flat angles C4'-P-C4' energy: -20.262
flat angles P-C4'-P energy: -11.033
tors. eta vs tors. theta energy: -12.547
Dist. restrs. and SS energy: 17.348 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 276
Temperature: 1.350000
Total energy: -134.632235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.632235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.619640 (E_RNA)
where:
Base-Base interactions energy: -53.494
where: short stacking energy: -35.641
Base-Backbone interact. energy: -0.898
local terms energy: -93.226770
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -36.982
flat angles C4'-P-C4' energy: -24.768
flat angles P-C4'-P energy: -11.196
tors. eta vs tors. theta energy: 7.882
Dist. restrs. and SS energy: 12.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 277
Temperature: 0.900000
Total energy: -535.557116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.557116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.614345 (E_RNA)
where:
Base-Base interactions energy: -372.960
where: short stacking energy: -148.060
Base-Backbone interact. energy: -2.197
local terms energy: -178.456558
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -34.520
flat angles C4'-P-C4' energy: -34.357
flat angles P-C4'-P energy: -29.676
tors. eta vs tors. theta energy: -50.598
Dist. restrs. and SS energy: 18.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 277
Temperature: 0.950000
Total energy: -496.740982 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.740982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.112202 (E_RNA)
where:
Base-Base interactions energy: -337.582
where: short stacking energy: -141.816
Base-Backbone interact. energy: -0.015
local terms energy: -169.646719
where:
bonds (distance) C4'-P energy: -34.313
bonds (distance) P-C4' energy: -35.216
flat angles C4'-P-C4' energy: -33.938
flat angles P-C4'-P energy: -26.673
tors. eta vs tors. theta energy: -39.506
Dist. restrs. and SS energy: 10.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 277
Temperature: 1.000000
Total energy: -512.433282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.433282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.513971 (E_RNA)
where:
Base-Base interactions energy: -363.394
where: short stacking energy: -141.867
Base-Backbone interact. energy: -0.888
local terms energy: -159.232298
where:
bonds (distance) C4'-P energy: -33.550
bonds (distance) P-C4' energy: -30.247
flat angles C4'-P-C4' energy: -33.876
flat angles P-C4'-P energy: -18.172
tors. eta vs tors. theta energy: -43.387
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: 4, replica: 10
=====================================
Write number: 277
Temperature: 1.050000
Total energy: -439.356250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.356250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.039008 (E_RNA)
where:
Base-Base interactions energy: -338.487
where: short stacking energy: -129.730
Base-Backbone interact. energy: -0.679
local terms energy: -116.872934
where:
bonds (distance) C4'-P energy: -14.468
bonds (distance) P-C4' energy: -24.054
flat angles C4'-P-C4' energy: -25.399
flat angles P-C4'-P energy: -13.443
tors. eta vs tors. theta energy: -39.509
Dist. restrs. and SS energy: 16.683 (S_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: 277
Temperature: 1.100000
Total energy: -426.664382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.664382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.995918 (E_RNA)
where:
Base-Base interactions energy: -298.764
where: short stacking energy: -122.740
Base-Backbone interact. energy: -0.487
local terms energy: -144.745605
where:
bonds (distance) C4'-P energy: -27.701
bonds (distance) P-C4' energy: -33.664
flat angles C4'-P-C4' energy: -29.754
flat angles P-C4'-P energy: -21.841
tors. eta vs tors. theta energy: -31.785
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: 6, replica: 3
=====================================
Write number: 277
Temperature: 1.150000
Total energy: -315.196813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.196813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.301152 (E_RNA)
where:
Base-Base interactions energy: -191.974
where: short stacking energy: -95.825
Base-Backbone interact. energy: -1.427
local terms energy: -134.900299
where:
bonds (distance) C4'-P energy: -33.033
bonds (distance) P-C4' energy: -33.678
flat angles C4'-P-C4' energy: -33.625
flat angles P-C4'-P energy: -15.789
tors. eta vs tors. theta energy: -18.776
Dist. restrs. and SS energy: 13.104 (S_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: 277
Temperature: 1.200000
Total energy: -209.878733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.878733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.717275 (E_RNA)
where:
Base-Base interactions energy: -106.328
where: short stacking energy: -64.249
Base-Backbone interact. energy: -0.860
local terms energy: -114.529147
where:
bonds (distance) C4'-P energy: -29.130
bonds (distance) P-C4' energy: -32.978
flat angles C4'-P-C4' energy: -20.708
flat angles P-C4'-P energy: -24.104
tors. eta vs tors. theta energy: -7.609
Dist. restrs. and SS energy: 11.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 277
Temperature: 1.250000
Total energy: -162.705350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.705350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.840558 (E_RNA)
where:
Base-Base interactions energy: -76.298
where: short stacking energy: -48.352
Base-Backbone interact. energy: -1.106
local terms energy: -103.436653
where:
bonds (distance) C4'-P energy: -21.666
bonds (distance) P-C4' energy: -28.763
flat angles C4'-P-C4' energy: -30.262
flat angles P-C4'-P energy: -17.628
tors. eta vs tors. theta energy: -5.118
Dist. restrs. and SS energy: 18.135 (S_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: 277
Temperature: 1.300000
Total energy: -175.909928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.909928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.262405 (E_RNA)
where:
Base-Base interactions energy: -83.306
where: short stacking energy: -54.290
Base-Backbone interact. energy: -2.351
local terms energy: -96.605990
where:
bonds (distance) C4'-P energy: -26.564
bonds (distance) P-C4' energy: -30.189
flat angles C4'-P-C4' energy: -19.446
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -4.415
Dist. restrs. and SS energy: 6.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 277
Temperature: 1.350000
Total energy: -144.396388 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.396388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.376728 (E_RNA)
where:
Base-Base interactions energy: -68.690
where: short stacking energy: -26.219
Base-Backbone interact. energy: -1.023
local terms energy: -85.663474
where:
bonds (distance) C4'-P energy: -19.446
bonds (distance) P-C4' energy: -26.183
flat angles C4'-P-C4' energy: -25.666
flat angles P-C4'-P energy: -19.178
tors. eta vs tors. theta energy: 4.808
Dist. restrs. and SS energy: 10.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 278
Temperature: 0.900000
Total energy: -536.704216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.704216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.767420 (E_RNA)
where:
Base-Base interactions energy: -383.380
where: short stacking energy: -148.654
Base-Backbone interact. energy: -1.438
local terms energy: -170.041435
where:
bonds (distance) C4'-P energy: -26.772
bonds (distance) P-C4' energy: -36.130
flat angles C4'-P-C4' energy: -35.042
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -47.921
Dist. restrs. and SS energy: 18.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 278
Temperature: 0.950000
Total energy: -479.545651 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.545651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.207783 (E_RNA)
where:
Base-Base interactions energy: -332.068
where: short stacking energy: -140.560
Base-Backbone interact. energy: 1.094
local terms energy: -161.233223
where:
bonds (distance) C4'-P energy: -26.637
bonds (distance) P-C4' energy: -33.239
flat angles C4'-P-C4' energy: -35.186
flat angles P-C4'-P energy: -19.928
tors. eta vs tors. theta energy: -46.245
Dist. restrs. and SS energy: 12.662 (S_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: 278
Temperature: 1.000000
Total energy: -492.210174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.210174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.162941 (E_RNA)
where:
Base-Base interactions energy: -361.164
where: short stacking energy: -134.482
Base-Backbone interact. energy: -1.433
local terms energy: -142.896535
where:
bonds (distance) C4'-P energy: -23.022
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -25.877
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -44.309
Dist. restrs. and SS energy: 12.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.330 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 278
Temperature: 1.050000
Total energy: -449.133620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.133620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.896344 (E_RNA)
where:
Base-Base interactions energy: -316.694
where: short stacking energy: -120.701
Base-Backbone interact. energy: 0.107
local terms energy: -145.310262
where:
bonds (distance) C4'-P energy: -32.834
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -23.304
flat angles P-C4'-P energy: -24.641
tors. eta vs tors. theta energy: -34.513
Dist. restrs. and SS energy: 12.763 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 278
Temperature: 1.100000
Total energy: -309.694163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.694163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.020832 (E_RNA)
where:
Base-Base interactions energy: -179.171
where: short stacking energy: -97.423
Base-Backbone interact. energy: 1.045
local terms energy: -141.894659
where:
bonds (distance) C4'-P energy: -31.631
bonds (distance) P-C4' energy: -29.989
flat angles C4'-P-C4' energy: -35.547
flat angles P-C4'-P energy: -20.597
tors. eta vs tors. theta energy: -24.131
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: 6, replica: 8
=====================================
Write number: 278
Temperature: 1.150000
Total energy: -386.263084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.263084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.243898 (E_RNA)
where:
Base-Base interactions energy: -271.538
where: short stacking energy: -104.928
Base-Backbone interact. energy: -0.949
local terms energy: -137.756699
where:
bonds (distance) C4'-P energy: -23.266
bonds (distance) P-C4' energy: -28.891
flat angles C4'-P-C4' energy: -39.300
flat angles P-C4'-P energy: -17.348
tors. eta vs tors. theta energy: -28.952
Dist. restrs. and SS energy: 23.981 (S_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: 278
Temperature: 1.200000
Total energy: -232.498646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.498646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.942323 (E_RNA)
where:
Base-Base interactions energy: -139.332
where: short stacking energy: -75.348
Base-Backbone interact. energy: -0.158
local terms energy: -102.452000
where:
bonds (distance) C4'-P energy: -28.644
bonds (distance) P-C4' energy: -21.083
flat angles C4'-P-C4' energy: -30.492
flat angles P-C4'-P energy: -10.503
tors. eta vs tors. theta energy: -11.730
Dist. restrs. and SS energy: 9.444 (S_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: -152.540280 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.540280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.482799 (E_RNA)
where:
Base-Base interactions energy: -64.744
where: short stacking energy: -54.041
Base-Backbone interact. energy: 0.021
local terms energy: -98.759236
where:
bonds (distance) C4'-P energy: -31.489
bonds (distance) P-C4' energy: -31.109
flat angles C4'-P-C4' energy: -26.475
flat angles P-C4'-P energy: -10.100
tors. eta vs tors. theta energy: 0.414
Dist. restrs. and SS energy: 10.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 278
Temperature: 1.300000
Total energy: -164.628539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.628539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.276378 (E_RNA)
where:
Base-Base interactions energy: -82.375
where: short stacking energy: -42.246
Base-Backbone interact. energy: -0.865
local terms energy: -97.036676
where:
bonds (distance) C4'-P energy: -28.116
bonds (distance) P-C4' energy: -39.823
flat angles C4'-P-C4' energy: -20.825
flat angles P-C4'-P energy: -7.952
tors. eta vs tors. theta energy: -0.321
Dist. restrs. and SS energy: 15.648 (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: 6
=====================================
Write number: 278
Temperature: 1.350000
Total energy: -153.366144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.366144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.037600 (E_RNA)
where:
Base-Base interactions energy: -86.768
where: short stacking energy: -51.122
Base-Backbone interact. energy: 0.951
local terms energy: -83.694117
where:
bonds (distance) C4'-P energy: -22.029
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -24.899
flat angles P-C4'-P energy: -11.193
tors. eta vs tors. theta energy: 2.962
Dist. restrs. and SS energy: 15.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.474 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 279
Temperature: 0.900000
Total energy: -536.990210 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.990210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.425275 (E_RNA)
where:
Base-Base interactions energy: -374.993
where: short stacking energy: -153.270
Base-Backbone interact. energy: -1.726
local terms energy: -178.967312
where:
bonds (distance) C4'-P energy: -29.180
bonds (distance) P-C4' energy: -35.255
flat angles C4'-P-C4' energy: -42.187
flat angles P-C4'-P energy: -22.460
tors. eta vs tors. theta energy: -49.886
Dist. restrs. and SS energy: 18.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 279
Temperature: 0.950000
Total energy: -482.771129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.771129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.083943 (E_RNA)
where:
Base-Base interactions energy: -332.225
where: short stacking energy: -146.100
Base-Backbone interact. energy: -0.985
local terms energy: -162.873163
where:
bonds (distance) C4'-P energy: -32.084
bonds (distance) P-C4' energy: -37.077
flat angles C4'-P-C4' energy: -30.797
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -40.445
Dist. restrs. and SS energy: 13.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 279
Temperature: 1.000000
Total energy: -498.122506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.122506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.022682 (E_RNA)
where:
Base-Base interactions energy: -358.805
where: short stacking energy: -146.754
Base-Backbone interact. energy: -1.121
local terms energy: -150.096265
where:
bonds (distance) C4'-P energy: -28.468
bonds (distance) P-C4' energy: -28.314
flat angles C4'-P-C4' energy: -36.188
flat angles P-C4'-P energy: -14.289
tors. eta vs tors. theta energy: -42.838
Dist. restrs. and SS energy: 11.900 (S_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: 279
Temperature: 1.050000
Total energy: -459.169711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.169711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.064856 (E_RNA)
where:
Base-Base interactions energy: -330.744
where: short stacking energy: -132.210
Base-Backbone interact. energy: 0.502
local terms energy: -143.822871
where:
bonds (distance) C4'-P energy: -26.260
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -33.365
flat angles P-C4'-P energy: -26.883
tors. eta vs tors. theta energy: -28.310
Dist. restrs. and SS energy: 14.895 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 279
Temperature: 1.100000
Total energy: -325.488385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.488385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.234796 (E_RNA)
where:
Base-Base interactions energy: -197.123
where: short stacking energy: -100.941
Base-Backbone interact. energy: -0.509
local terms energy: -140.602231
where:
bonds (distance) C4'-P energy: -30.420
bonds (distance) P-C4' energy: -35.244
flat angles C4'-P-C4' energy: -26.767
flat angles P-C4'-P energy: -22.091
tors. eta vs tors. theta energy: -26.080
Dist. restrs. and SS energy: 12.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 279
Temperature: 1.150000
Total energy: -393.821352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.821352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.879080 (E_RNA)
where:
Base-Base interactions energy: -273.927
where: short stacking energy: -108.213
Base-Backbone interact. energy: 0.557
local terms energy: -136.508799
where:
bonds (distance) C4'-P energy: -23.095
bonds (distance) P-C4' energy: -35.011
flat angles C4'-P-C4' energy: -33.280
flat angles P-C4'-P energy: -14.893
tors. eta vs tors. theta energy: -30.230
Dist. restrs. and SS energy: 16.058 (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: 279
Temperature: 1.200000
Total energy: -202.503687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.503687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.144683 (E_RNA)
where:
Base-Base interactions energy: -95.332
where: short stacking energy: -53.398
Base-Backbone interact. energy: -1.061
local terms energy: -118.751788
where:
bonds (distance) C4'-P energy: -21.748
bonds (distance) P-C4' energy: -32.469
flat angles C4'-P-C4' energy: -26.913
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -12.010
Dist. restrs. and SS energy: 12.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 279
Temperature: 1.250000
Total energy: -183.208697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.208697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.359137 (E_RNA)
where:
Base-Base interactions energy: -85.891
where: short stacking energy: -59.754
Base-Backbone interact. energy: -0.567
local terms energy: -112.900873
where:
bonds (distance) C4'-P energy: -27.002
bonds (distance) P-C4' energy: -31.740
flat angles C4'-P-C4' energy: -28.931
flat angles P-C4'-P energy: -15.717
tors. eta vs tors. theta energy: -9.510
Dist. restrs. and SS energy: 16.150 (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: 7
=====================================
Write number: 279
Temperature: 1.300000
Total energy: -164.893457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.893457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.399975 (E_RNA)
where:
Base-Base interactions energy: -96.594
where: short stacking energy: -51.494
Base-Backbone interact. energy: 1.067
local terms energy: -81.873055
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -22.733
flat angles C4'-P-C4' energy: -12.432
flat angles P-C4'-P energy: -11.332
tors. eta vs tors. theta energy: -6.846
Dist. restrs. and SS energy: 12.507 (S_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: 279
Temperature: 1.350000
Total energy: -133.052912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.052912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.083545 (E_RNA)
where:
Base-Base interactions energy: -60.588
where: short stacking energy: -33.390
Base-Backbone interact. energy: -0.087
local terms energy: -90.408410
where:
bonds (distance) C4'-P energy: -21.098
bonds (distance) P-C4' energy: -33.932
flat angles C4'-P-C4' energy: -30.255
flat angles P-C4'-P energy: -8.059
tors. eta vs tors. theta energy: 2.937
Dist. restrs. and SS energy: 18.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 280
Temperature: 0.900000
Total energy: -535.016293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.016293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.570043 (E_RNA)
where:
Base-Base interactions energy: -382.014
where: short stacking energy: -154.391
Base-Backbone interact. energy: -0.620
local terms energy: -171.935907
where:
bonds (distance) C4'-P energy: -32.584
bonds (distance) P-C4' energy: -34.621
flat angles C4'-P-C4' energy: -35.876
flat angles P-C4'-P energy: -22.764
tors. eta vs tors. theta energy: -46.091
Dist. restrs. and SS energy: 19.554 (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: 9
=====================================
Write number: 280
Temperature: 0.950000
Total energy: -494.220959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.220959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.301785 (E_RNA)
where:
Base-Base interactions energy: -340.345
where: short stacking energy: -141.770
Base-Backbone interact. energy: 3.314
local terms energy: -171.270811
where:
bonds (distance) C4'-P energy: -34.491
bonds (distance) P-C4' energy: -37.441
flat angles C4'-P-C4' energy: -31.875
flat angles P-C4'-P energy: -26.828
tors. eta vs tors. theta energy: -40.635
Dist. restrs. and SS energy: 14.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 280
Temperature: 1.000000
Total energy: -510.348511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.348511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.364906 (E_RNA)
where:
Base-Base interactions energy: -370.939
where: short stacking energy: -143.049
Base-Backbone interact. energy: 1.064
local terms energy: -158.986994
where:
bonds (distance) C4'-P energy: -29.909
bonds (distance) P-C4' energy: -28.630
flat angles C4'-P-C4' energy: -38.225
flat angles P-C4'-P energy: -25.012
tors. eta vs tors. theta energy: -37.211
Dist. restrs. and SS energy: 18.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.497 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 280
Temperature: 1.050000
Total energy: -441.126947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.126947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.841746 (E_RNA)
where:
Base-Base interactions energy: -313.428
where: short stacking energy: -129.443
Base-Backbone interact. energy: 0.059
local terms energy: -143.472106
where:
bonds (distance) C4'-P energy: -28.986
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -30.449
flat angles P-C4'-P energy: -19.623
tors. eta vs tors. theta energy: -34.086
Dist. restrs. and SS energy: 15.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 280
Temperature: 1.100000
Total energy: -405.879846 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.879846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.084388 (E_RNA)
where:
Base-Base interactions energy: -283.696
where: short stacking energy: -112.653
Base-Backbone interact. energy: -0.355
local terms energy: -140.033229
where:
bonds (distance) C4'-P energy: -25.546
bonds (distance) P-C4' energy: -35.396
flat angles C4'-P-C4' energy: -27.405
flat angles P-C4'-P energy: -21.031
tors. eta vs tors. theta energy: -30.656
Dist. restrs. and SS energy: 18.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 280
Temperature: 1.150000
Total energy: -264.609098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.609098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -285.656677 (E_RNA)
where:
Base-Base interactions energy: -169.787
where: short stacking energy: -74.666
Base-Backbone interact. energy: 0.802
local terms energy: -116.672333
where:
bonds (distance) C4'-P energy: -35.291
bonds (distance) P-C4' energy: -28.033
flat angles C4'-P-C4' energy: -22.471
flat angles P-C4'-P energy: -21.870
tors. eta vs tors. theta energy: -9.008
Dist. restrs. and SS energy: 21.048 (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: 2
=====================================
Write number: 280
Temperature: 1.200000
Total energy: -186.233941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.233941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.978459 (E_RNA)
where:
Base-Base interactions energy: -105.963
where: short stacking energy: -58.719
Base-Backbone interact. energy: -0.892
local terms energy: -106.124354
where:
bonds (distance) C4'-P energy: -23.349
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -25.479
flat angles P-C4'-P energy: -18.936
tors. eta vs tors. theta energy: -9.193
Dist. restrs. and SS energy: 26.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 280
Temperature: 1.250000
Total energy: -227.463845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -227.463845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.242376 (E_RNA)
where:
Base-Base interactions energy: -134.577
where: short stacking energy: -66.506
Base-Backbone interact. energy: -1.047
local terms energy: -103.348984
where:
bonds (distance) C4'-P energy: -20.843
bonds (distance) P-C4' energy: -33.317
flat angles C4'-P-C4' energy: -28.484
flat angles P-C4'-P energy: -14.674
tors. eta vs tors. theta energy: -6.031
Dist. restrs. and SS energy: 10.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 280
Temperature: 1.300000
Total energy: -138.358200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.358200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.168660 (E_RNA)
where:
Base-Base interactions energy: -57.745
where: short stacking energy: -46.341
Base-Backbone interact. energy: -0.671
local terms energy: -98.078229
where:
bonds (distance) C4'-P energy: -22.445
bonds (distance) P-C4' energy: -34.593
flat angles C4'-P-C4' energy: -26.380
flat angles P-C4'-P energy: -13.663
tors. eta vs tors. theta energy: -0.997
Dist. restrs. and SS energy: 17.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 280
Temperature: 1.350000
Total energy: -132.497670 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.497670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.780782 (E_RNA)
where:
Base-Base interactions energy: -69.985
where: short stacking energy: -38.087
Base-Backbone interact. energy: -1.131
local terms energy: -75.665322
where:
bonds (distance) C4'-P energy: -15.811
bonds (distance) P-C4' energy: -28.717
flat angles C4'-P-C4' energy: -22.711
flat angles P-C4'-P energy: -13.978
tors. eta vs tors. theta energy: 5.552
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 281
Temperature: 0.900000
Total energy: -545.790083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.790083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.957684 (E_RNA)
where:
Base-Base interactions energy: -384.690
where: short stacking energy: -152.084
Base-Backbone interact. energy: -0.760
local terms energy: -176.508073
where:
bonds (distance) C4'-P energy: -36.774
bonds (distance) P-C4' energy: -33.031
flat angles C4'-P-C4' energy: -34.033
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -47.039
Dist. restrs. and SS energy: 16.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 281
Temperature: 0.950000
Total energy: -501.866731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.866731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.202630 (E_RNA)
where:
Base-Base interactions energy: -357.730
where: short stacking energy: -135.709
Base-Backbone interact. energy: -2.239
local terms energy: -155.233135
where:
bonds (distance) C4'-P energy: -29.638
bonds (distance) P-C4' energy: -32.964
flat angles C4'-P-C4' energy: -28.942
flat angles P-C4'-P energy: -23.635
tors. eta vs tors. theta energy: -40.053
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: 3, replica: 9
=====================================
Write number: 281
Temperature: 1.000000
Total energy: -466.504710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.504710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.682433 (E_RNA)
where:
Base-Base interactions energy: -335.459
where: short stacking energy: -145.633
Base-Backbone interact. energy: -0.506
local terms energy: -146.716767
where:
bonds (distance) C4'-P energy: -28.965
bonds (distance) P-C4' energy: -27.822
flat angles C4'-P-C4' energy: -34.055
flat angles P-C4'-P energy: -15.822
tors. eta vs tors. theta energy: -40.053
Dist. restrs. and SS energy: 16.178 (S_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: 281
Temperature: 1.050000
Total energy: -457.919176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.919176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.323020 (E_RNA)
where:
Base-Base interactions energy: -335.086
where: short stacking energy: -125.665
Base-Backbone interact. energy: 1.806
local terms energy: -140.042808
where:
bonds (distance) C4'-P energy: -21.392
bonds (distance) P-C4' energy: -31.614
flat angles C4'-P-C4' energy: -35.242
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -25.532
Dist. restrs. and SS energy: 15.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 281
Temperature: 1.100000
Total energy: -417.745375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.745375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.177402 (E_RNA)
where:
Base-Base interactions energy: -283.106
where: short stacking energy: -115.208
Base-Backbone interact. energy: 0.903
local terms energy: -152.974096
where:
bonds (distance) C4'-P energy: -27.229
bonds (distance) P-C4' energy: -33.896
flat angles C4'-P-C4' energy: -35.697
flat angles P-C4'-P energy: -19.690
tors. eta vs tors. theta energy: -36.462
Dist. restrs. and SS energy: 17.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 281
Temperature: 1.150000
Total energy: -308.499255 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.499255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.723562 (E_RNA)
where:
Base-Base interactions energy: -206.212
where: short stacking energy: -72.414
Base-Backbone interact. energy: -2.091
local terms energy: -120.420250
where:
bonds (distance) C4'-P energy: -30.310
bonds (distance) P-C4' energy: -28.774
flat angles C4'-P-C4' energy: -27.621
flat angles P-C4'-P energy: -22.345
tors. eta vs tors. theta energy: -11.371
Dist. restrs. and SS energy: 20.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 281
Temperature: 1.200000
Total energy: -190.726687 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.726687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.724248 (E_RNA)
where:
Base-Base interactions energy: -87.897
where: short stacking energy: -71.260
Base-Backbone interact. energy: -0.188
local terms energy: -120.638979
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -28.390
flat angles C4'-P-C4' energy: -31.996
flat angles P-C4'-P energy: -13.164
tors. eta vs tors. theta energy: -18.704
Dist. restrs. and SS energy: 17.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 281
Temperature: 1.250000
Total energy: -242.466809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.466809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.526551 (E_RNA)
where:
Base-Base interactions energy: -152.677
where: short stacking energy: -79.995
Base-Backbone interact. energy: -1.319
local terms energy: -107.778467
where:
bonds (distance) C4'-P energy: -24.198
bonds (distance) P-C4' energy: -22.655
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -8.670
tors. eta vs tors. theta energy: -23.226
Dist. restrs. and SS energy: 19.060 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 281
Temperature: 1.300000
Total energy: -165.012368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.012368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.157201 (E_RNA)
where:
Base-Base interactions energy: -85.014
where: short stacking energy: -52.151
Base-Backbone interact. energy: -1.971
local terms energy: -93.172288
where:
bonds (distance) C4'-P energy: -30.626
bonds (distance) P-C4' energy: -21.012
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -13.743
tors. eta vs tors. theta energy: -2.871
Dist. restrs. and SS energy: 15.145 (S_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: 281
Temperature: 1.350000
Total energy: -150.122663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.122663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.125008 (E_RNA)
where:
Base-Base interactions energy: -67.501
where: short stacking energy: -26.772
Base-Backbone interact. energy: -0.697
local terms energy: -95.116866
where:
bonds (distance) C4'-P energy: -23.575
bonds (distance) P-C4' energy: -28.454
flat angles C4'-P-C4' energy: -30.149
flat angles P-C4'-P energy: -18.347
tors. eta vs tors. theta energy: 5.408
Dist. restrs. and SS energy: 13.002 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.190 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 282
Temperature: 0.900000
Total energy: -537.688090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.688090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.929034 (E_RNA)
where:
Base-Base interactions energy: -387.172
where: short stacking energy: -144.872
Base-Backbone interact. energy: 0.213
local terms energy: -169.970485
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -34.265
flat angles C4'-P-C4' energy: -31.517
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -48.623
Dist. restrs. and SS energy: 19.241 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 282
Temperature: 0.950000
Total energy: -517.691337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.691337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.470666 (E_RNA)
where:
Base-Base interactions energy: -371.506
where: short stacking energy: -134.498
Base-Backbone interact. energy: -1.813
local terms energy: -156.151470
where:
bonds (distance) C4'-P energy: -27.864
bonds (distance) P-C4' energy: -32.218
flat angles C4'-P-C4' energy: -25.589
flat angles P-C4'-P energy: -29.376
tors. eta vs tors. theta energy: -41.104
Dist. restrs. and SS energy: 11.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 282
Temperature: 1.000000
Total energy: -483.472134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.472134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.048298 (E_RNA)
where:
Base-Base interactions energy: -328.030
where: short stacking energy: -139.246
Base-Backbone interact. energy: -0.441
local terms energy: -164.577109
where:
bonds (distance) C4'-P energy: -34.203
bonds (distance) P-C4' energy: -28.083
flat angles C4'-P-C4' energy: -34.951
flat angles P-C4'-P energy: -27.987
tors. eta vs tors. theta energy: -39.354
Dist. restrs. and SS energy: 9.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 282
Temperature: 1.050000
Total energy: -442.814525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.814525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.139631 (E_RNA)
where:
Base-Base interactions energy: -329.518
where: short stacking energy: -121.209
Base-Backbone interact. energy: 5.126
local terms energy: -133.748122
where:
bonds (distance) C4'-P energy: -27.460
bonds (distance) P-C4' energy: -16.798
flat angles C4'-P-C4' energy: -32.164
flat angles P-C4'-P energy: -27.083
tors. eta vs tors. theta energy: -30.242
Dist. restrs. and SS energy: 15.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 282
Temperature: 1.100000
Total energy: -430.750152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.750152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -447.223798 (E_RNA)
where:
Base-Base interactions energy: -293.568
where: short stacking energy: -124.610
Base-Backbone interact. energy: -0.023
local terms energy: -153.632630
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -33.076
flat angles C4'-P-C4' energy: -35.887
flat angles P-C4'-P energy: -17.974
tors. eta vs tors. theta energy: -38.718
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: 6, replica: 3
=====================================
Write number: 282
Temperature: 1.150000
Total energy: -296.497510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.962827 (E_RNA)
where:
Base-Base interactions energy: -172.061
where: short stacking energy: -75.994
Base-Backbone interact. energy: 0.216
local terms energy: -137.117641
where:
bonds (distance) C4'-P energy: -21.634
bonds (distance) P-C4' energy: -28.637
flat angles C4'-P-C4' energy: -37.451
flat angles P-C4'-P energy: -26.649
tors. eta vs tors. theta energy: -22.746
Dist. restrs. and SS energy: 12.465 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 282
Temperature: 1.200000
Total energy: -266.280086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.280086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.701986 (E_RNA)
where:
Base-Base interactions energy: -159.512
where: short stacking energy: -74.840
Base-Backbone interact. energy: -0.353
local terms energy: -122.836990
where:
bonds (distance) C4'-P energy: -25.093
bonds (distance) P-C4' energy: -39.911
flat angles C4'-P-C4' energy: -24.932
flat angles P-C4'-P energy: -23.670
tors. eta vs tors. theta energy: -9.231
Dist. restrs. and SS energy: 16.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 282
Temperature: 1.250000
Total energy: -164.655099 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.655099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.185591 (E_RNA)
where:
Base-Base interactions energy: -91.472
where: short stacking energy: -44.428
Base-Backbone interact. energy: 0.641
local terms energy: -92.354282
where:
bonds (distance) C4'-P energy: -25.849
bonds (distance) P-C4' energy: -33.640
flat angles C4'-P-C4' energy: -25.752
flat angles P-C4'-P energy: -8.579
tors. eta vs tors. theta energy: 1.465
Dist. restrs. and SS energy: 18.530 (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: 7
=====================================
Write number: 282
Temperature: 1.300000
Total energy: -161.917083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.917083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.051373 (E_RNA)
where:
Base-Base interactions energy: -67.926
where: short stacking energy: -53.849
Base-Backbone interact. energy: 1.310
local terms energy: -111.434710
where:
bonds (distance) C4'-P energy: -33.182
bonds (distance) P-C4' energy: -31.396
flat angles C4'-P-C4' energy: -19.742
flat angles P-C4'-P energy: -16.744
tors. eta vs tors. theta energy: -10.370
Dist. restrs. and SS energy: 16.134 (S_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: -165.066879 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.066879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.408378 (E_RNA)
where:
Base-Base interactions energy: -81.983
where: short stacking energy: -44.965
Base-Backbone interact. energy: 1.872
local terms energy: -98.296575
where:
bonds (distance) C4'-P energy: -21.141
bonds (distance) P-C4' energy: -36.004
flat angles C4'-P-C4' energy: -24.574
flat angles P-C4'-P energy: -15.756
tors. eta vs tors. theta energy: -0.821
Dist. restrs. and SS energy: 13.341 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 283
Temperature: 0.900000
Total energy: -546.085829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.085829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -567.335242 (E_RNA)
where:
Base-Base interactions energy: -385.138
where: short stacking energy: -154.740
Base-Backbone interact. energy: -2.262
local terms energy: -179.934525
where:
bonds (distance) C4'-P energy: -27.365
bonds (distance) P-C4' energy: -43.254
flat angles C4'-P-C4' energy: -35.055
flat angles P-C4'-P energy: -22.121
tors. eta vs tors. theta energy: -52.140
Dist. restrs. and SS energy: 21.249 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 283
Temperature: 0.950000
Total energy: -520.563775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.563775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.780353 (E_RNA)
where:
Base-Base interactions energy: -364.937
where: short stacking energy: -138.857
Base-Backbone interact. energy: -0.757
local terms energy: -167.352046
where:
bonds (distance) C4'-P energy: -30.860
bonds (distance) P-C4' energy: -33.365
flat angles C4'-P-C4' energy: -33.089
flat angles P-C4'-P energy: -27.913
tors. eta vs tors. theta energy: -42.125
Dist. restrs. and SS energy: 12.217 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 283
Temperature: 1.000000
Total energy: -499.517254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.517254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.965434 (E_RNA)
where:
Base-Base interactions energy: -342.796
where: short stacking energy: -139.984
Base-Backbone interact. energy: 0.145
local terms energy: -164.313787
where:
bonds (distance) C4'-P energy: -28.552
bonds (distance) P-C4' energy: -36.463
flat angles C4'-P-C4' energy: -37.362
flat angles P-C4'-P energy: -22.620
tors. eta vs tors. theta energy: -39.317
Dist. restrs. and SS energy: 7.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 283
Temperature: 1.050000
Total energy: -443.752225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.752225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.385427 (E_RNA)
where:
Base-Base interactions energy: -312.823
where: short stacking energy: -122.033
Base-Backbone interact. energy: -1.356
local terms energy: -148.560677
where:
bonds (distance) C4'-P energy: -29.243
bonds (distance) P-C4' energy: -37.285
flat angles C4'-P-C4' energy: -26.041
flat angles P-C4'-P energy: -24.390
tors. eta vs tors. theta energy: -31.602
Dist. restrs. and SS energy: 18.633 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.354 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 283
Temperature: 1.100000
Total energy: -406.059037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.059037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.689105 (E_RNA)
where:
Base-Base interactions energy: -278.429
where: short stacking energy: -121.835
Base-Backbone interact. energy: -0.796
local terms energy: -145.463443
where:
bonds (distance) C4'-P energy: -29.409
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -33.787
flat angles P-C4'-P energy: -20.241
tors. eta vs tors. theta energy: -32.986
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: 6, replica: 5
=====================================
Write number: 283
Temperature: 1.150000
Total energy: -270.797847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.797847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.318683 (E_RNA)
where:
Base-Base interactions energy: -152.747
where: short stacking energy: -80.147
Base-Backbone interact. energy: -0.852
local terms energy: -128.719560
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -29.371
flat angles C4'-P-C4' energy: -36.979
flat angles P-C4'-P energy: -21.851
tors. eta vs tors. theta energy: -14.700
Dist. restrs. and SS energy: 11.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 283
Temperature: 1.200000
Total energy: -236.625502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.625502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.392389 (E_RNA)
where:
Base-Base interactions energy: -141.170
where: short stacking energy: -79.041
Base-Backbone interact. energy: 4.176
local terms energy: -120.398442
where:
bonds (distance) C4'-P energy: -23.140
bonds (distance) P-C4' energy: -29.124
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -25.494
tors. eta vs tors. theta energy: -10.466
Dist. restrs. and SS energy: 20.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 283
Temperature: 1.250000
Total energy: -184.069157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.069157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.594930 (E_RNA)
where:
Base-Base interactions energy: -79.318
where: short stacking energy: -42.005
Base-Backbone interact. energy: 0.748
local terms energy: -114.024816
where:
bonds (distance) C4'-P energy: -33.494
bonds (distance) P-C4' energy: -37.519
flat angles C4'-P-C4' energy: -25.251
flat angles P-C4'-P energy: -17.122
tors. eta vs tors. theta energy: -0.639
Dist. restrs. and SS energy: 8.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 283
Temperature: 1.300000
Total energy: -143.519778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.519778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.353191 (E_RNA)
where:
Base-Base interactions energy: -79.613
where: short stacking energy: -37.896
Base-Backbone interact. energy: -0.515
local terms energy: -87.225649
where:
bonds (distance) C4'-P energy: -27.550
bonds (distance) P-C4' energy: -31.130
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: 9.514
Dist. restrs. and SS energy: 23.833 (S_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: -168.410404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.410404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.732397 (E_RNA)
where:
Base-Base interactions energy: -73.126
where: short stacking energy: -37.745
Base-Backbone interact. energy: 1.132
local terms energy: -111.738935
where:
bonds (distance) C4'-P energy: -31.879
bonds (distance) P-C4' energy: -29.390
flat angles C4'-P-C4' energy: -25.296
flat angles P-C4'-P energy: -14.681
tors. eta vs tors. theta energy: -10.493
Dist. restrs. and SS energy: 15.322 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 284
Temperature: 0.900000
Total energy: -530.910870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.910870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.512401 (E_RNA)
where:
Base-Base interactions energy: -367.084
where: short stacking energy: -154.907
Base-Backbone interact. energy: -0.520
local terms energy: -182.908362
where:
bonds (distance) C4'-P energy: -28.883
bonds (distance) P-C4' energy: -38.687
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -29.587
tors. eta vs tors. theta energy: -51.487
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: 2, replica: 1
=====================================
Write number: 284
Temperature: 0.950000
Total energy: -516.814539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.814539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.916226 (E_RNA)
where:
Base-Base interactions energy: -368.976
where: short stacking energy: -137.131
Base-Backbone interact. energy: -3.256
local terms energy: -158.399870
where:
bonds (distance) C4'-P energy: -33.330
bonds (distance) P-C4' energy: -27.896
flat angles C4'-P-C4' energy: -38.192
flat angles P-C4'-P energy: -19.241
tors. eta vs tors. theta energy: -39.741
Dist. restrs. and SS energy: 13.102 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 284
Temperature: 1.000000
Total energy: -483.898832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.898832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.828936 (E_RNA)
where:
Base-Base interactions energy: -334.810
where: short stacking energy: -132.697
Base-Backbone interact. energy: -2.573
local terms energy: -163.427258
where:
bonds (distance) C4'-P energy: -29.366
bonds (distance) P-C4' energy: -34.840
flat angles C4'-P-C4' energy: -36.189
flat angles P-C4'-P energy: -21.364
tors. eta vs tors. theta energy: -41.668
Dist. restrs. and SS energy: 15.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 284
Temperature: 1.050000
Total energy: -490.883224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.883224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.533244 (E_RNA)
where:
Base-Base interactions energy: -352.354
where: short stacking energy: -150.500
Base-Backbone interact. energy: -0.420
local terms energy: -151.759339
where:
bonds (distance) C4'-P energy: -25.379
bonds (distance) P-C4' energy: -32.399
flat angles C4'-P-C4' energy: -26.279
flat angles P-C4'-P energy: -25.584
tors. eta vs tors. theta energy: -42.119
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: 8
=====================================
Write number: 284
Temperature: 1.100000
Total energy: -427.416516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.416516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.428488 (E_RNA)
where:
Base-Base interactions energy: -296.225
where: short stacking energy: -129.724
Base-Backbone interact. energy: 0.147
local terms energy: -150.350693
where:
bonds (distance) C4'-P energy: -28.301
bonds (distance) P-C4' energy: -30.394
flat angles C4'-P-C4' energy: -35.769
flat angles P-C4'-P energy: -20.005
tors. eta vs tors. theta energy: -35.881
Dist. restrs. and SS energy: 19.012 (S_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: -290.783139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.783139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.772540 (E_RNA)
where:
Base-Base interactions energy: -194.539
where: short stacking energy: -92.203
Base-Backbone interact. energy: -1.112
local terms energy: -108.258187
where:
bonds (distance) C4'-P energy: -22.764
bonds (distance) P-C4' energy: -26.786
flat angles C4'-P-C4' energy: -19.177
flat angles P-C4'-P energy: -18.990
tors. eta vs tors. theta energy: -20.541
Dist. restrs. and SS energy: 12.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.136 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 284
Temperature: 1.200000
Total energy: -246.013118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.013118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.395896 (E_RNA)
where:
Base-Base interactions energy: -149.699
where: short stacking energy: -68.722
Base-Backbone interact. energy: -0.181
local terms energy: -110.664141
where:
bonds (distance) C4'-P energy: -31.660
bonds (distance) P-C4' energy: -27.861
flat angles C4'-P-C4' energy: -26.287
flat angles P-C4'-P energy: -19.496
tors. eta vs tors. theta energy: -5.361
Dist. restrs. and SS energy: 14.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 284
Temperature: 1.250000
Total energy: -172.424379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.424379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.165226 (E_RNA)
where:
Base-Base interactions energy: -82.379
where: short stacking energy: -36.987
Base-Backbone interact. energy: 1.718
local terms energy: -107.254294
where:
bonds (distance) C4'-P energy: -31.288
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -26.794
flat angles P-C4'-P energy: -15.050
tors. eta vs tors. theta energy: -1.315
Dist. restrs. and SS energy: 12.741 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.750 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 284
Temperature: 1.300000
Total energy: -171.568774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.568774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.678168 (E_RNA)
where:
Base-Base interactions energy: -71.190
where: short stacking energy: -44.222
Base-Backbone interact. energy: 2.213
local terms energy: -114.701971
where:
bonds (distance) C4'-P energy: -31.001
bonds (distance) P-C4' energy: -30.738
flat angles C4'-P-C4' energy: -29.128
flat angles P-C4'-P energy: -21.160
tors. eta vs tors. theta energy: -2.676
Dist. restrs. and SS energy: 12.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 284
Temperature: 1.350000
Total energy: -144.677560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.677560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.871375 (E_RNA)
where:
Base-Base interactions energy: -75.734
where: short stacking energy: -25.939
Base-Backbone interact. energy: 1.614
local terms energy: -84.017989
where:
bonds (distance) C4'-P energy: -29.317
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -24.151
flat angles P-C4'-P energy: -12.563
tors. eta vs tors. theta energy: 12.530
Dist. restrs. and SS energy: 13.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.267 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 285
Temperature: 0.900000
Total energy: -529.073087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.073087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.502163 (E_RNA)
where:
Base-Base interactions energy: -375.274
where: short stacking energy: -152.351
Base-Backbone interact. energy: -1.908
local terms energy: -171.321018
where:
bonds (distance) C4'-P energy: -30.115
bonds (distance) P-C4' energy: -26.953
flat angles C4'-P-C4' energy: -40.223
flat angles P-C4'-P energy: -26.686
tors. eta vs tors. theta energy: -47.344
Dist. restrs. and SS energy: 19.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 285
Temperature: 0.950000
Total energy: -523.676650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.676650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.191637 (E_RNA)
where:
Base-Base interactions energy: -383.155
where: short stacking energy: -140.005
Base-Backbone interact. energy: -2.628
local terms energy: -149.791183
where:
bonds (distance) C4'-P energy: -26.026
bonds (distance) P-C4' energy: -33.569
flat angles C4'-P-C4' energy: -29.649
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -37.768
Dist. restrs. and SS energy: 11.515 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 285
Temperature: 1.000000
Total energy: -471.577245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.577245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.379065 (E_RNA)
where:
Base-Base interactions energy: -329.872
where: short stacking energy: -125.955
Base-Backbone interact. energy: -0.986
local terms energy: -157.521463
where:
bonds (distance) C4'-P energy: -37.159
bonds (distance) P-C4' energy: -35.015
flat angles C4'-P-C4' energy: -35.490
flat angles P-C4'-P energy: -18.153
tors. eta vs tors. theta energy: -31.704
Dist. restrs. and SS energy: 16.802 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 285
Temperature: 1.050000
Total energy: -451.721317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.721317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.446540 (E_RNA)
where:
Base-Base interactions energy: -314.819
where: short stacking energy: -123.239
Base-Backbone interact. energy: -1.061
local terms energy: -152.566777
where:
bonds (distance) C4'-P energy: -26.578
bonds (distance) P-C4' energy: -31.863
flat angles C4'-P-C4' energy: -32.539
flat angles P-C4'-P energy: -24.551
tors. eta vs tors. theta energy: -37.034
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: 5, replica: 9
=====================================
Write number: 285
Temperature: 1.100000
Total energy: -473.070370 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.070370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.551440 (E_RNA)
where:
Base-Base interactions energy: -324.172
where: short stacking energy: -130.253
Base-Backbone interact. energy: 0.794
local terms energy: -161.173269
where:
bonds (distance) C4'-P energy: -32.383
bonds (distance) P-C4' energy: -34.751
flat angles C4'-P-C4' energy: -29.473
flat angles P-C4'-P energy: -26.949
tors. eta vs tors. theta energy: -37.617
Dist. restrs. and SS energy: 11.481 (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: 5
=====================================
Write number: 285
Temperature: 1.150000
Total energy: -330.044777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.044777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.560666 (E_RNA)
where:
Base-Base interactions energy: -220.381
where: short stacking energy: -92.172
Base-Backbone interact. energy: -1.227
local terms energy: -116.952289
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -38.197
flat angles C4'-P-C4' energy: -19.506
flat angles P-C4'-P energy: -12.548
tors. eta vs tors. theta energy: -15.388
Dist. restrs. and SS energy: 8.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 285
Temperature: 1.200000
Total energy: -249.618030 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.618030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.055131 (E_RNA)
where:
Base-Base interactions energy: -152.995
where: short stacking energy: -63.827
Base-Backbone interact. energy: -3.013
local terms energy: -113.046953
where:
bonds (distance) C4'-P energy: -34.428
bonds (distance) P-C4' energy: -31.836
flat angles C4'-P-C4' energy: -25.111
flat angles P-C4'-P energy: -19.812
tors. eta vs tors. theta energy: -1.859
Dist. restrs. and SS energy: 19.437 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 285
Temperature: 1.250000
Total energy: -197.577737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.577737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.697048 (E_RNA)
where:
Base-Base interactions energy: -108.088
where: short stacking energy: -60.739
Base-Backbone interact. energy: -1.368
local terms energy: -107.241459
where:
bonds (distance) C4'-P energy: -28.747
bonds (distance) P-C4' energy: -30.802
flat angles C4'-P-C4' energy: -27.177
flat angles P-C4'-P energy: -12.756
tors. eta vs tors. theta energy: -7.759
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: 9, replica: 7
=====================================
Write number: 285
Temperature: 1.300000
Total energy: -161.234721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.234721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.013608 (E_RNA)
where:
Base-Base interactions energy: -65.909
where: short stacking energy: -35.642
Base-Backbone interact. energy: -1.000
local terms energy: -107.103927
where:
bonds (distance) C4'-P energy: -29.814
bonds (distance) P-C4' energy: -31.642
flat angles C4'-P-C4' energy: -29.937
flat angles P-C4'-P energy: -21.939
tors. eta vs tors. theta energy: 6.228
Dist. restrs. and SS energy: 12.779 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 285
Temperature: 1.350000
Total energy: -136.480249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.480249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.501737 (E_RNA)
where:
Base-Base interactions energy: -66.067
where: short stacking energy: -40.892
Base-Backbone interact. energy: 0.223
local terms energy: -90.658618
where:
bonds (distance) C4'-P energy: -21.372
bonds (distance) P-C4' energy: -38.085
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -9.352
tors. eta vs tors. theta energy: 3.606
Dist. restrs. and SS energy: 20.021 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 286
Temperature: 0.900000
Total energy: -520.807604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.807604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.453105 (E_RNA)
where:
Base-Base interactions energy: -354.567
where: short stacking energy: -148.099
Base-Backbone interact. energy: -2.046
local terms energy: -177.241173
where:
bonds (distance) C4'-P energy: -33.564
bonds (distance) P-C4' energy: -33.964
flat angles C4'-P-C4' energy: -36.106
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -47.021
Dist. restrs. and SS energy: 12.646 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 286
Temperature: 0.950000
Total energy: -527.405423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.405423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.918359 (E_RNA)
where:
Base-Base interactions energy: -371.311
where: short stacking energy: -147.260
Base-Backbone interact. energy: -0.709
local terms energy: -171.898445
where:
bonds (distance) C4'-P energy: -29.305
bonds (distance) P-C4' energy: -35.048
flat angles C4'-P-C4' energy: -35.331
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -47.503
Dist. restrs. and SS energy: 16.513 (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: 286
Temperature: 1.000000
Total energy: -458.193684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.193684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.652650 (E_RNA)
where:
Base-Base interactions energy: -316.051
where: short stacking energy: -137.229
Base-Backbone interact. energy: -1.085
local terms energy: -157.516695
where:
bonds (distance) C4'-P energy: -29.188
bonds (distance) P-C4' energy: -35.425
flat angles C4'-P-C4' energy: -32.506
flat angles P-C4'-P energy: -21.339
tors. eta vs tors. theta energy: -39.059
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: 4, replica: 8
=====================================
Write number: 286
Temperature: 1.050000
Total energy: -448.988534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.988534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.923349 (E_RNA)
where:
Base-Base interactions energy: -308.699
where: short stacking energy: -117.005
Base-Backbone interact. energy: -0.267
local terms energy: -154.957892
where:
bonds (distance) C4'-P energy: -29.685
bonds (distance) P-C4' energy: -35.556
flat angles C4'-P-C4' energy: -33.796
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -33.845
Dist. restrs. and SS energy: 14.935 (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: 9
=====================================
Write number: 286
Temperature: 1.100000
Total energy: -469.713853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.713853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.909979 (E_RNA)
where:
Base-Base interactions energy: -339.239
where: short stacking energy: -143.806
Base-Backbone interact. energy: 1.368
local terms energy: -141.039383
where:
bonds (distance) C4'-P energy: -23.352
bonds (distance) P-C4' energy: -30.460
flat angles C4'-P-C4' energy: -28.449
flat angles P-C4'-P energy: -20.372
tors. eta vs tors. theta energy: -38.406
Dist. restrs. and SS energy: 9.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 286
Temperature: 1.150000
Total energy: -305.992817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.992817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.459243 (E_RNA)
where:
Base-Base interactions energy: -181.653
where: short stacking energy: -64.414
Base-Backbone interact. energy: 1.749
local terms energy: -133.554792
where:
bonds (distance) C4'-P energy: -36.029
bonds (distance) P-C4' energy: -39.662
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -12.647
tors. eta vs tors. theta energy: -13.436
Dist. restrs. and SS energy: 7.466 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 286
Temperature: 1.200000
Total energy: -256.873071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.873071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.715166 (E_RNA)
where:
Base-Base interactions energy: -158.287
where: short stacking energy: -68.342
Base-Backbone interact. energy: -1.755
local terms energy: -114.673557
where:
bonds (distance) C4'-P energy: -26.271
bonds (distance) P-C4' energy: -35.856
flat angles C4'-P-C4' energy: -21.285
flat angles P-C4'-P energy: -14.339
tors. eta vs tors. theta energy: -16.922
Dist. restrs. and SS energy: 17.842 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 286
Temperature: 1.250000
Total energy: -207.577870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.577870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.240669 (E_RNA)
where:
Base-Base interactions energy: -120.966
where: short stacking energy: -60.798
Base-Backbone interact. energy: -0.626
local terms energy: -105.682862
where:
bonds (distance) C4'-P energy: -28.485
bonds (distance) P-C4' energy: -33.633
flat angles C4'-P-C4' energy: -28.456
flat angles P-C4'-P energy: -12.117
tors. eta vs tors. theta energy: -2.991
Dist. restrs. and SS energy: 16.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.034 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 286
Temperature: 1.300000
Total energy: -159.018669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.018669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.394942 (E_RNA)
where:
Base-Base interactions energy: -80.448
where: short stacking energy: -55.582
Base-Backbone interact. energy: 2.831
local terms energy: -101.777153
where:
bonds (distance) C4'-P energy: -25.287
bonds (distance) P-C4' energy: -26.439
flat angles C4'-P-C4' energy: -29.696
flat angles P-C4'-P energy: -17.519
tors. eta vs tors. theta energy: -2.836
Dist. restrs. and SS energy: 20.376 (S_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: 286
Temperature: 1.350000
Total energy: -149.872156 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.872156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.256317 (E_RNA)
where:
Base-Base interactions energy: -80.918
where: short stacking energy: -36.231
Base-Backbone interact. energy: 0.438
local terms energy: -84.006507
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -29.052
flat angles C4'-P-C4' energy: -21.214
flat angles P-C4'-P energy: -14.586
tors. eta vs tors. theta energy: 10.324
Dist. restrs. and SS energy: 14.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 287
Temperature: 0.900000
Total energy: -521.083270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.083270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.345152 (E_RNA)
where:
Base-Base interactions energy: -370.176
where: short stacking energy: -140.807
Base-Backbone interact. energy: -1.412
local terms energy: -161.558825
where:
bonds (distance) C4'-P energy: -29.930
bonds (distance) P-C4' energy: -32.007
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -41.207
Dist. restrs. and SS energy: 11.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.802 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 287
Temperature: 0.950000
Total energy: -504.072329 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.072329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.635971 (E_RNA)
where:
Base-Base interactions energy: -365.942
where: short stacking energy: -125.719
Base-Backbone interact. energy: -0.633
local terms energy: -154.060561
where:
bonds (distance) C4'-P energy: -34.968
bonds (distance) P-C4' energy: -32.799
flat angles C4'-P-C4' energy: -32.566
flat angles P-C4'-P energy: -15.322
tors. eta vs tors. theta energy: -38.405
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: 3, replica: 10
=====================================
Write number: 287
Temperature: 1.000000
Total energy: -475.604864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.604864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.038084 (E_RNA)
where:
Base-Base interactions energy: -338.448
where: short stacking energy: -133.561
Base-Backbone interact. energy: -0.447
local terms energy: -152.142969
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -34.496
flat angles C4'-P-C4' energy: -33.056
flat angles P-C4'-P energy: -18.131
tors. eta vs tors. theta energy: -39.336
Dist. restrs. and SS energy: 15.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 287
Temperature: 1.050000
Total energy: -494.001696 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.001696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.177369 (E_RNA)
where:
Base-Base interactions energy: -340.338
where: short stacking energy: -147.572
Base-Backbone interact. energy: 2.102
local terms energy: -164.941567
where:
bonds (distance) C4'-P energy: -29.390
bonds (distance) P-C4' energy: -35.597
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -24.622
tors. eta vs tors. theta energy: -42.604
Dist. restrs. and SS energy: 9.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 287
Temperature: 1.100000
Total energy: -417.140621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.140621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.652077 (E_RNA)
where:
Base-Base interactions energy: -282.908
where: short stacking energy: -119.072
Base-Backbone interact. energy: -0.294
local terms energy: -149.449445
where:
bonds (distance) C4'-P energy: -36.884
bonds (distance) P-C4' energy: -27.111
flat angles C4'-P-C4' energy: -30.665
flat angles P-C4'-P energy: -23.005
tors. eta vs tors. theta energy: -31.785
Dist. restrs. and SS energy: 15.511 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 287
Temperature: 1.150000
Total energy: -303.407797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.407797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.341088 (E_RNA)
where:
Base-Base interactions energy: -186.374
where: short stacking energy: -95.517
Base-Backbone interact. energy: -1.067
local terms energy: -125.899805
where:
bonds (distance) C4'-P energy: -28.874
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -29.167
flat angles P-C4'-P energy: -10.512
tors. eta vs tors. theta energy: -23.075
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: 7, replica: 6
=====================================
Write number: 287
Temperature: 1.200000
Total energy: -280.681351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.681351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.736464 (E_RNA)
where:
Base-Base interactions energy: -166.601
where: short stacking energy: -99.935
Base-Backbone interact. energy: 1.319
local terms energy: -126.454283
where:
bonds (distance) C4'-P energy: -26.161
bonds (distance) P-C4' energy: -27.973
flat angles C4'-P-C4' energy: -34.406
flat angles P-C4'-P energy: -17.183
tors. eta vs tors. theta energy: -20.731
Dist. restrs. and SS energy: 11.055 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 287
Temperature: 1.250000
Total energy: -191.927068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.927068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.872440 (E_RNA)
where:
Base-Base interactions energy: -100.330
where: short stacking energy: -51.518
Base-Backbone interact. energy: 0.115
local terms energy: -102.829770
where:
bonds (distance) C4'-P energy: -22.825
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -35.001
flat angles P-C4'-P energy: -11.169
tors. eta vs tors. theta energy: -0.774
Dist. restrs. and SS energy: 10.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 287
Temperature: 1.300000
Total energy: -167.499775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.499775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.911387 (E_RNA)
where:
Base-Base interactions energy: -70.203
where: short stacking energy: -43.715
Base-Backbone interact. energy: -0.374
local terms energy: -109.334541
where:
bonds (distance) C4'-P energy: -32.934
bonds (distance) P-C4' energy: -33.720
flat angles C4'-P-C4' energy: -23.597
flat angles P-C4'-P energy: -16.190
tors. eta vs tors. theta energy: -2.894
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: 10, replica: 7
=====================================
Write number: 287
Temperature: 1.350000
Total energy: -161.972130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.972130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.956317 (E_RNA)
where:
Base-Base interactions energy: -77.213
where: short stacking energy: -56.595
Base-Backbone interact. energy: -0.440
local terms energy: -95.303469
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -34.969
flat angles C4'-P-C4' energy: -22.415
flat angles P-C4'-P energy: -8.588
tors. eta vs tors. theta energy: -0.590
Dist. restrs. and SS energy: 10.984 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 288
Temperature: 0.900000
Total energy: -523.096276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.096276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.390216 (E_RNA)
where:
Base-Base interactions energy: -381.956
where: short stacking energy: -148.898
Base-Backbone interact. energy: -0.918
local terms energy: -159.515422
where:
bonds (distance) C4'-P energy: -29.677
bonds (distance) P-C4' energy: -30.578
flat angles C4'-P-C4' energy: -38.737
flat angles P-C4'-P energy: -16.706
tors. eta vs tors. theta energy: -43.818
Dist. restrs. and SS energy: 19.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 288
Temperature: 0.950000
Total energy: -502.416964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.416964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.369569 (E_RNA)
where:
Base-Base interactions energy: -340.812
where: short stacking energy: -133.627
Base-Backbone interact. energy: -1.818
local terms energy: -171.739742
where:
bonds (distance) C4'-P energy: -33.054
bonds (distance) P-C4' energy: -34.918
flat angles C4'-P-C4' energy: -38.140
flat angles P-C4'-P energy: -26.567
tors. eta vs tors. theta energy: -39.061
Dist. restrs. and SS energy: 11.953 (S_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: -473.979608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.979608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.690254 (E_RNA)
where:
Base-Base interactions energy: -336.826
where: short stacking energy: -140.992
Base-Backbone interact. energy: -1.046
local terms energy: -150.817487
where:
bonds (distance) C4'-P energy: -31.081
bonds (distance) P-C4' energy: -25.285
flat angles C4'-P-C4' energy: -36.688
flat angles P-C4'-P energy: -18.363
tors. eta vs tors. theta energy: -39.401
Dist. restrs. and SS energy: 14.711 (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: 9
=====================================
Write number: 288
Temperature: 1.050000
Total energy: -480.931783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.931783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.772081 (E_RNA)
where:
Base-Base interactions energy: -336.098
where: short stacking energy: -132.711
Base-Backbone interact. energy: -0.185
local terms energy: -153.488534
where:
bonds (distance) C4'-P energy: -27.923
bonds (distance) P-C4' energy: -36.262
flat angles C4'-P-C4' energy: -34.606
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -34.286
Dist. restrs. and SS energy: 8.840 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 288
Temperature: 1.100000
Total energy: -424.605878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.605878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.506227 (E_RNA)
where:
Base-Base interactions energy: -280.335
where: short stacking energy: -121.041
Base-Backbone interact. energy: 0.591
local terms energy: -162.762216
where:
bonds (distance) C4'-P energy: -34.309
bonds (distance) P-C4' energy: -35.683
flat angles C4'-P-C4' energy: -27.583
flat angles P-C4'-P energy: -23.575
tors. eta vs tors. theta energy: -41.612
Dist. restrs. and SS energy: 17.900 (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: 5
=====================================
Write number: 288
Temperature: 1.150000
Total energy: -298.125386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.125386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.148130 (E_RNA)
where:
Base-Base interactions energy: -187.576
where: short stacking energy: -91.071
Base-Backbone interact. energy: -1.448
local terms energy: -122.123960
where:
bonds (distance) C4'-P energy: -25.635
bonds (distance) P-C4' energy: -29.658
flat angles C4'-P-C4' energy: -36.110
flat angles P-C4'-P energy: -15.536
tors. eta vs tors. theta energy: -15.186
Dist. restrs. and SS energy: 13.023 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 288
Temperature: 1.200000
Total energy: -266.328289 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.328289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.997460 (E_RNA)
where:
Base-Base interactions energy: -174.809
where: short stacking energy: -83.285
Base-Backbone interact. energy: -0.180
local terms energy: -105.008468
where:
bonds (distance) C4'-P energy: -26.531
bonds (distance) P-C4' energy: -27.365
flat angles C4'-P-C4' energy: -27.111
flat angles P-C4'-P energy: -15.091
tors. eta vs tors. theta energy: -8.911
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: 8, replica: 3
=====================================
Write number: 288
Temperature: 1.250000
Total energy: -176.629484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.629484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.325231 (E_RNA)
where:
Base-Base interactions energy: -81.716
where: short stacking energy: -42.270
Base-Backbone interact. energy: 0.307
local terms energy: -111.915664
where:
bonds (distance) C4'-P energy: -23.156
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -30.523
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -7.223
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: 9, replica: 7
=====================================
Write number: 288
Temperature: 1.300000
Total energy: -179.540401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.540401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.736929 (E_RNA)
where:
Base-Base interactions energy: -102.799
where: short stacking energy: -58.182
Base-Backbone interact. energy: -1.702
local terms energy: -96.235863
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -24.620
flat angles C4'-P-C4' energy: -26.410
flat angles P-C4'-P energy: -11.762
tors. eta vs tors. theta energy: -6.395
Dist. restrs. and SS energy: 21.197 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 288
Temperature: 1.350000
Total energy: -166.662567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.662567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.612154 (E_RNA)
where:
Base-Base interactions energy: -74.620
where: short stacking energy: -56.050
Base-Backbone interact. energy: -1.384
local terms energy: -104.608418
where:
bonds (distance) C4'-P energy: -18.649
bonds (distance) P-C4' energy: -29.401
flat angles C4'-P-C4' energy: -27.524
flat angles P-C4'-P energy: -15.531
tors. eta vs tors. theta energy: -13.503
Dist. restrs. and SS energy: 13.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 289
Temperature: 0.900000
Total energy: -538.702469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.702469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.339465 (E_RNA)
where:
Base-Base interactions energy: -380.149
where: short stacking energy: -154.227
Base-Backbone interact. energy: -1.069
local terms energy: -174.121108
where:
bonds (distance) C4'-P energy: -33.872
bonds (distance) P-C4' energy: -38.185
flat angles C4'-P-C4' energy: -30.810
flat angles P-C4'-P energy: -22.502
tors. eta vs tors. theta energy: -48.752
Dist. restrs. and SS energy: 16.637 (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: 1
=====================================
Write number: 289
Temperature: 0.950000
Total energy: -511.759354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.759354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.370180 (E_RNA)
where:
Base-Base interactions energy: -352.975
where: short stacking energy: -130.352
Base-Backbone interact. energy: -1.876
local terms energy: -168.518335
where:
bonds (distance) C4'-P energy: -39.394
bonds (distance) P-C4' energy: -29.520
flat angles C4'-P-C4' energy: -36.444
flat angles P-C4'-P energy: -26.338
tors. eta vs tors. theta energy: -36.822
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: 3, replica: 10
=====================================
Write number: 289
Temperature: 1.000000
Total energy: -466.907711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.907711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.122480 (E_RNA)
where:
Base-Base interactions energy: -334.103
where: short stacking energy: -132.096
Base-Backbone interact. energy: -1.369
local terms energy: -144.892317
where:
bonds (distance) C4'-P energy: -26.511
bonds (distance) P-C4' energy: -29.857
flat angles C4'-P-C4' energy: -35.976
flat angles P-C4'-P energy: -15.438
tors. eta vs tors. theta energy: -37.111
Dist. restrs. and SS energy: 13.215 (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: 289
Temperature: 1.050000
Total energy: -482.119947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.119947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.604240 (E_RNA)
where:
Base-Base interactions energy: -343.877
where: short stacking energy: -140.005
Base-Backbone interact. energy: 0.228
local terms energy: -148.238284
where:
bonds (distance) C4'-P energy: -29.841
bonds (distance) P-C4' energy: -31.022
flat angles C4'-P-C4' energy: -34.585
flat angles P-C4'-P energy: -16.350
tors. eta vs tors. theta energy: -36.440
Dist. restrs. and SS energy: 9.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.283 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 289
Temperature: 1.100000
Total energy: -420.596164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.596164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.216349 (E_RNA)
where:
Base-Base interactions energy: -286.666
where: short stacking energy: -121.673
Base-Backbone interact. energy: -0.970
local terms energy: -148.580419
where:
bonds (distance) C4'-P energy: -21.779
bonds (distance) P-C4' energy: -38.445
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -23.249
tors. eta vs tors. theta energy: -31.948
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: 6, replica: 6
=====================================
Write number: 289
Temperature: 1.150000
Total energy: -317.528860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.528860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.681346 (E_RNA)
where:
Base-Base interactions energy: -219.379
where: short stacking energy: -92.180
Base-Backbone interact. energy: -0.707
local terms energy: -115.595611
where:
bonds (distance) C4'-P energy: -23.514
bonds (distance) P-C4' energy: -25.261
flat angles C4'-P-C4' energy: -33.454
flat angles P-C4'-P energy: -17.914
tors. eta vs tors. theta energy: -15.453
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: 7, replica: 5
=====================================
Write number: 289
Temperature: 1.200000
Total energy: -260.250630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.250630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.377312 (E_RNA)
where:
Base-Base interactions energy: -161.373
where: short stacking energy: -77.189
Base-Backbone interact. energy: -1.462
local terms energy: -109.542825
where:
bonds (distance) C4'-P energy: -31.488
bonds (distance) P-C4' energy: -26.987
flat angles C4'-P-C4' energy: -24.580
flat angles P-C4'-P energy: -15.370
tors. eta vs tors. theta energy: -11.117
Dist. restrs. and SS energy: 12.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 289
Temperature: 1.250000
Total energy: -176.212422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.212422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.741475 (E_RNA)
where:
Base-Base interactions energy: -73.101
where: short stacking energy: -49.826
Base-Backbone interact. energy: -0.782
local terms energy: -121.857858
where:
bonds (distance) C4'-P energy: -35.176
bonds (distance) P-C4' energy: -36.207
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -3.181
Dist. restrs. and SS energy: 19.529 (S_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: 289
Temperature: 1.300000
Total energy: -148.846582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.846582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.769729 (E_RNA)
where:
Base-Base interactions energy: -60.794
where: short stacking energy: -37.945
Base-Backbone interact. energy: 0.571
local terms energy: -102.762419
where:
bonds (distance) C4'-P energy: -24.105
bonds (distance) P-C4' energy: -30.003
flat angles C4'-P-C4' energy: -32.432
flat angles P-C4'-P energy: -17.196
tors. eta vs tors. theta energy: 0.974
Dist. restrs. and SS energy: 13.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 289
Temperature: 1.350000
Total energy: -135.591342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.591342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.580373 (E_RNA)
where:
Base-Base interactions energy: -68.594
where: short stacking energy: -43.218
Base-Backbone interact. energy: -0.804
local terms energy: -85.182037
where:
bonds (distance) C4'-P energy: -27.466
bonds (distance) P-C4' energy: -31.280
flat angles C4'-P-C4' energy: -17.326
flat angles P-C4'-P energy: -11.491
tors. eta vs tors. theta energy: 2.381
Dist. restrs. and SS energy: 18.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 290
Temperature: 0.900000
Total energy: -533.849640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.849640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.486623 (E_RNA)
where:
Base-Base interactions energy: -383.285
where: short stacking energy: -146.467
Base-Backbone interact. energy: -0.965
local terms energy: -169.236340
where:
bonds (distance) C4'-P energy: -30.426
bonds (distance) P-C4' energy: -32.258
flat angles C4'-P-C4' energy: -36.699
flat angles P-C4'-P energy: -21.938
tors. eta vs tors. theta energy: -47.915
Dist. restrs. and SS energy: 19.637 (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: 1
=====================================
Write number: 290
Temperature: 0.950000
Total energy: -508.686907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.686907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.677734 (E_RNA)
where:
Base-Base interactions energy: -370.778
where: short stacking energy: -115.767
Base-Backbone interact. energy: -1.717
local terms energy: -151.183275
where:
bonds (distance) C4'-P energy: -30.200
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -33.188
flat angles P-C4'-P energy: -21.023
tors. eta vs tors. theta energy: -35.588
Dist. restrs. and SS energy: 14.991 (S_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: 290
Temperature: 1.000000
Total energy: -529.251067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.251067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.666656 (E_RNA)
where:
Base-Base interactions energy: -353.699
where: short stacking energy: -148.095
Base-Backbone interact. energy: -0.923
local terms energy: -182.045293
where:
bonds (distance) C4'-P energy: -36.453
bonds (distance) P-C4' energy: -35.226
flat angles C4'-P-C4' energy: -39.925
flat angles P-C4'-P energy: -24.241
tors. eta vs tors. theta energy: -46.200
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: 4, replica: 10
=====================================
Write number: 290
Temperature: 1.050000
Total energy: -466.299685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.299685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.207867 (E_RNA)
where:
Base-Base interactions energy: -328.526
where: short stacking energy: -125.962
Base-Backbone interact. energy: -1.448
local terms energy: -156.234240
where:
bonds (distance) C4'-P energy: -30.660
bonds (distance) P-C4' energy: -31.496
flat angles C4'-P-C4' energy: -33.616
flat angles P-C4'-P energy: -26.394
tors. eta vs tors. theta energy: -34.069
Dist. restrs. and SS energy: 19.908 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 290
Temperature: 1.100000
Total energy: -419.707976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.707976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.273048 (E_RNA)
where:
Base-Base interactions energy: -290.157
where: short stacking energy: -118.157
Base-Backbone interact. energy: -0.458
local terms energy: -147.658842
where:
bonds (distance) C4'-P energy: -32.906
bonds (distance) P-C4' energy: -26.551
flat angles C4'-P-C4' energy: -32.887
flat angles P-C4'-P energy: -20.022
tors. eta vs tors. theta energy: -35.293
Dist. restrs. and SS energy: 18.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 290
Temperature: 1.150000
Total energy: -303.480789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.480789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.461472 (E_RNA)
where:
Base-Base interactions energy: -208.372
where: short stacking energy: -87.217
Base-Backbone interact. energy: -0.333
local terms energy: -110.756049
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -25.748
flat angles C4'-P-C4' energy: -32.723
flat angles P-C4'-P energy: -9.794
tors. eta vs tors. theta energy: -14.805
Dist. restrs. and SS energy: 15.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 290
Temperature: 1.200000
Total energy: -252.624140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.624140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -265.229092 (E_RNA)
where:
Base-Base interactions energy: -147.365
where: short stacking energy: -67.827
Base-Backbone interact. energy: 0.912
local terms energy: -118.776044
where:
bonds (distance) C4'-P energy: -28.761
bonds (distance) P-C4' energy: -30.670
flat angles C4'-P-C4' energy: -24.947
flat angles P-C4'-P energy: -20.198
tors. eta vs tors. theta energy: -14.200
Dist. restrs. and SS energy: 12.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 290
Temperature: 1.250000
Total energy: -185.405691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.405691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.772297 (E_RNA)
where:
Base-Base interactions energy: -80.445
where: short stacking energy: -50.996
Base-Backbone interact. energy: -0.606
local terms energy: -118.721560
where:
bonds (distance) C4'-P energy: -32.925
bonds (distance) P-C4' energy: -34.862
flat angles C4'-P-C4' energy: -24.749
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -5.294
Dist. restrs. and SS energy: 14.367 (S_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: 290
Temperature: 1.300000
Total energy: -147.247750 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.247750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.732323 (E_RNA)
where:
Base-Base interactions energy: -53.128
where: short stacking energy: -40.992
Base-Backbone interact. energy: -0.669
local terms energy: -102.935265
where:
bonds (distance) C4'-P energy: -21.763
bonds (distance) P-C4' energy: -32.282
flat angles C4'-P-C4' energy: -29.289
flat angles P-C4'-P energy: -12.615
tors. eta vs tors. theta energy: -6.985
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: 10, replica: 2
=====================================
Write number: 290
Temperature: 1.350000
Total energy: -132.710391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.710391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.028276 (E_RNA)
where:
Base-Base interactions energy: -45.960
where: short stacking energy: -26.243
Base-Backbone interact. energy: 0.532
local terms energy: -103.600690
where:
bonds (distance) C4'-P energy: -32.142
bonds (distance) P-C4' energy: -37.266
flat angles C4'-P-C4' energy: -23.269
flat angles P-C4'-P energy: -14.464
tors. eta vs tors. theta energy: 3.539
Dist. restrs. and SS energy: 16.318 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 291
Temperature: 0.900000
Total energy: -545.370849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.370849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.338212 (E_RNA)
where:
Base-Base interactions energy: -389.636
where: short stacking energy: -147.754
Base-Backbone interact. energy: -0.590
local terms energy: -174.112192
where:
bonds (distance) C4'-P energy: -33.274
bonds (distance) P-C4' energy: -37.686
flat angles C4'-P-C4' energy: -33.073
flat angles P-C4'-P energy: -18.514
tors. eta vs tors. theta energy: -51.566
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: 2, replica: 9
=====================================
Write number: 291
Temperature: 0.950000
Total energy: -530.668747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.668747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.461236 (E_RNA)
where:
Base-Base interactions energy: -373.549
where: short stacking energy: -158.913
Base-Backbone interact. energy: -1.166
local terms energy: -165.746135
where:
bonds (distance) C4'-P energy: -31.579
bonds (distance) P-C4' energy: -27.041
flat angles C4'-P-C4' energy: -38.728
flat angles P-C4'-P energy: -26.467
tors. eta vs tors. theta energy: -41.932
Dist. restrs. and SS energy: 9.792 (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: 1
=====================================
Write number: 291
Temperature: 1.000000
Total energy: -532.488115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.488115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.937121 (E_RNA)
where:
Base-Base interactions energy: -378.243
where: short stacking energy: -139.357
Base-Backbone interact. energy: -0.535
local terms energy: -165.158767
where:
bonds (distance) C4'-P energy: -31.579
bonds (distance) P-C4' energy: -29.762
flat angles C4'-P-C4' energy: -33.902
flat angles P-C4'-P energy: -27.185
tors. eta vs tors. theta energy: -42.731
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: 4, replica: 10
=====================================
Write number: 291
Temperature: 1.050000
Total energy: -466.877261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.877261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.475234 (E_RNA)
where:
Base-Base interactions energy: -329.436
where: short stacking energy: -139.145
Base-Backbone interact. energy: -0.478
local terms energy: -154.190653
where:
bonds (distance) C4'-P energy: -33.189
bonds (distance) P-C4' energy: -29.303
flat angles C4'-P-C4' energy: -34.633
flat angles P-C4'-P energy: -20.234
tors. eta vs tors. theta energy: -36.832
Dist. restrs. and SS energy: 15.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.629 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 291
Temperature: 1.100000
Total energy: -418.420904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.420904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.985916 (E_RNA)
where:
Base-Base interactions energy: -291.524
where: short stacking energy: -123.469
Base-Backbone interact. energy: -0.634
local terms energy: -141.828159
where:
bonds (distance) C4'-P energy: -28.936
bonds (distance) P-C4' energy: -31.850
flat angles C4'-P-C4' energy: -28.009
flat angles P-C4'-P energy: -17.147
tors. eta vs tors. theta energy: -35.886
Dist. restrs. and SS energy: 15.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 291
Temperature: 1.150000
Total energy: -256.151055 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.151055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.459527 (E_RNA)
where:
Base-Base interactions energy: -165.456
where: short stacking energy: -69.319
Base-Backbone interact. energy: -1.105
local terms energy: -105.897847
where:
bonds (distance) C4'-P energy: -31.787
bonds (distance) P-C4' energy: -33.098
flat angles C4'-P-C4' energy: -27.608
flat angles P-C4'-P energy: -5.942
tors. eta vs tors. theta energy: -7.463
Dist. restrs. and SS energy: 16.308 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 291
Temperature: 1.200000
Total energy: -234.180477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.180477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.808187 (E_RNA)
where:
Base-Base interactions energy: -131.491
where: short stacking energy: -66.068
Base-Backbone interact. energy: -1.337
local terms energy: -113.980712
where:
bonds (distance) C4'-P energy: -30.339
bonds (distance) P-C4' energy: -26.071
flat angles C4'-P-C4' energy: -27.476
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -8.109
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: 8, replica: 7
=====================================
Write number: 291
Temperature: 1.250000
Total energy: -181.855680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.855680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.026935 (E_RNA)
where:
Base-Base interactions energy: -84.506
where: short stacking energy: -63.657
Base-Backbone interact. energy: 1.367
local terms energy: -114.887962
where:
bonds (distance) C4'-P energy: -28.140
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -24.242
flat angles P-C4'-P energy: -21.108
tors. eta vs tors. theta energy: -8.591
Dist. restrs. and SS energy: 16.171 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 291
Temperature: 1.300000
Total energy: -154.873113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.873113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.819876 (E_RNA)
where:
Base-Base interactions energy: -71.691
where: short stacking energy: -43.398
Base-Backbone interact. energy: -0.519
local terms energy: -96.555911
where:
bonds (distance) C4'-P energy: -27.004
bonds (distance) P-C4' energy: -29.711
flat angles C4'-P-C4' energy: -28.527
flat angles P-C4'-P energy: -14.188
tors. eta vs tors. theta energy: 2.874
Dist. restrs. and SS energy: 12.947 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.945 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 291
Temperature: 1.350000
Total energy: -133.321317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.321317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.419034 (E_RNA)
where:
Base-Base interactions energy: -47.089
where: short stacking energy: -8.853
Base-Backbone interact. energy: -1.964
local terms energy: -94.366012
where:
bonds (distance) C4'-P energy: -32.170
bonds (distance) P-C4' energy: -38.187
flat angles C4'-P-C4' energy: -21.898
flat angles P-C4'-P energy: -15.997
tors. eta vs tors. theta energy: 13.886
Dist. restrs. and SS energy: 10.098 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 292
Temperature: 0.900000
Total energy: -540.599235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.599235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.469430 (E_RNA)
where:
Base-Base interactions energy: -377.927
where: short stacking energy: -148.098
Base-Backbone interact. energy: -1.106
local terms energy: -182.436280
where:
bonds (distance) C4'-P energy: -38.888
bonds (distance) P-C4' energy: -30.218
flat angles C4'-P-C4' energy: -37.628
flat angles P-C4'-P energy: -27.308
tors. eta vs tors. theta energy: -48.394
Dist. restrs. and SS energy: 20.870 (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: 9
=====================================
Write number: 292
Temperature: 0.950000
Total energy: -524.783153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.783153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.908393 (E_RNA)
where:
Base-Base interactions energy: -371.691
where: short stacking energy: -163.690
Base-Backbone interact. energy: 6.414
local terms energy: -170.631614
where:
bonds (distance) C4'-P energy: -30.159
bonds (distance) P-C4' energy: -37.016
flat angles C4'-P-C4' energy: -31.116
flat angles P-C4'-P energy: -20.867
tors. eta vs tors. theta energy: -51.474
Dist. restrs. and SS energy: 11.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 292
Temperature: 1.000000
Total energy: -501.320752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.320752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.008772 (E_RNA)
where:
Base-Base interactions energy: -354.445
where: short stacking energy: -131.063
Base-Backbone interact. energy: -1.283
local terms energy: -156.281090
where:
bonds (distance) C4'-P energy: -33.954
bonds (distance) P-C4' energy: -29.539
flat angles C4'-P-C4' energy: -24.527
flat angles P-C4'-P energy: -21.231
tors. eta vs tors. theta energy: -47.030
Dist. restrs. and SS energy: 10.688 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 292
Temperature: 1.050000
Total energy: -471.035624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.035624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.518347 (E_RNA)
where:
Base-Base interactions energy: -341.280
where: short stacking energy: -120.415
Base-Backbone interact. energy: -1.291
local terms energy: -145.946951
where:
bonds (distance) C4'-P energy: -23.203
bonds (distance) P-C4' energy: -32.906
flat angles C4'-P-C4' energy: -34.945
flat angles P-C4'-P energy: -19.451
tors. eta vs tors. theta energy: -35.441
Dist. restrs. and SS energy: 17.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 292
Temperature: 1.100000
Total energy: -418.702002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.702002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.099834 (E_RNA)
where:
Base-Base interactions energy: -297.264
where: short stacking energy: -133.639
Base-Backbone interact. energy: -0.353
local terms energy: -138.482836
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -32.699
flat angles C4'-P-C4' energy: -29.262
flat angles P-C4'-P energy: -15.942
tors. eta vs tors. theta energy: -36.542
Dist. restrs. and SS energy: 17.398 (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: 6
=====================================
Write number: 292
Temperature: 1.150000
Total energy: -269.022244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.022244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.750665 (E_RNA)
where:
Base-Base interactions energy: -164.711
where: short stacking energy: -76.769
Base-Backbone interact. energy: 0.316
local terms energy: -118.355066
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -31.542
flat angles C4'-P-C4' energy: -27.785
flat angles P-C4'-P energy: -19.181
tors. eta vs tors. theta energy: -7.249
Dist. restrs. and SS energy: 13.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 292
Temperature: 1.200000
Total energy: -249.401627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.401627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.774779 (E_RNA)
where:
Base-Base interactions energy: -147.636
where: short stacking energy: -68.811
Base-Backbone interact. energy: -0.163
local terms energy: -114.200170
where:
bonds (distance) C4'-P energy: -20.557
bonds (distance) P-C4' energy: -37.098
flat angles C4'-P-C4' energy: -24.250
flat angles P-C4'-P energy: -24.818
tors. eta vs tors. theta energy: -7.478
Dist. restrs. and SS energy: 12.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 292
Temperature: 1.250000
Total energy: -207.512187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.512187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.993205 (E_RNA)
where:
Base-Base interactions energy: -127.311
where: short stacking energy: -69.127
Base-Backbone interact. energy: -2.422
local terms energy: -100.177205
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -31.193
flat angles C4'-P-C4' energy: -19.197
flat angles P-C4'-P energy: -15.389
tors. eta vs tors. theta energy: -4.146
Dist. restrs. and SS energy: 21.481 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 292
Temperature: 1.300000
Total energy: -183.551422 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.551422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.111993 (E_RNA)
where:
Base-Base interactions energy: -99.468
where: short stacking energy: -38.750
Base-Backbone interact. energy: -1.175
local terms energy: -96.468559
where:
bonds (distance) C4'-P energy: -28.017
bonds (distance) P-C4' energy: -37.061
flat angles C4'-P-C4' energy: -20.252
flat angles P-C4'-P energy: -18.014
tors. eta vs tors. theta energy: 6.876
Dist. restrs. and SS energy: 13.561 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 292
Temperature: 1.350000
Total energy: -182.980956 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.980956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.624543 (E_RNA)
where:
Base-Base interactions energy: -92.457
where: short stacking energy: -48.885
Base-Backbone interact. energy: -0.785
local terms energy: -106.382570
where:
bonds (distance) C4'-P energy: -26.157
bonds (distance) P-C4' energy: -26.699
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -14.605
tors. eta vs tors. theta energy: -8.161
Dist. restrs. and SS energy: 16.644 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 293
Temperature: 0.900000
Total energy: -541.481949 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.481949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.659989 (E_RNA)
where:
Base-Base interactions energy: -384.612
where: short stacking energy: -151.965
Base-Backbone interact. energy: -2.520
local terms energy: -172.528557
where:
bonds (distance) C4'-P energy: -26.656
bonds (distance) P-C4' energy: -31.993
flat angles C4'-P-C4' energy: -36.115
flat angles P-C4'-P energy: -24.863
tors. eta vs tors. theta energy: -52.901
Dist. restrs. and SS energy: 18.178 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 293
Temperature: 0.950000
Total energy: -510.455794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.455794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.304942 (E_RNA)
where:
Base-Base interactions energy: -365.807
where: short stacking energy: -135.173
Base-Backbone interact. energy: -1.617
local terms energy: -154.881864
where:
bonds (distance) C4'-P energy: -23.300
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -24.568
tors. eta vs tors. theta energy: -41.133
Dist. restrs. and SS energy: 11.849 (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: 9
=====================================
Write number: 293
Temperature: 1.000000
Total energy: -506.959590 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.959590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.692216 (E_RNA)
where:
Base-Base interactions energy: -359.731
where: short stacking energy: -153.964
Base-Backbone interact. energy: 1.714
local terms energy: -161.674997
where:
bonds (distance) C4'-P energy: -26.925
bonds (distance) P-C4' energy: -32.633
flat angles C4'-P-C4' energy: -36.057
flat angles P-C4'-P energy: -24.038
tors. eta vs tors. theta energy: -42.022
Dist. restrs. and SS energy: 12.733 (S_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: 293
Temperature: 1.050000
Total energy: -429.212260 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.212260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.945368 (E_RNA)
where:
Base-Base interactions energy: -310.246
where: short stacking energy: -108.155
Base-Backbone interact. energy: 0.283
local terms energy: -131.195896
where:
bonds (distance) C4'-P energy: -20.572
bonds (distance) P-C4' energy: -26.288
flat angles C4'-P-C4' energy: -35.389
flat angles P-C4'-P energy: -24.473
tors. eta vs tors. theta energy: -24.474
Dist. restrs. and SS energy: 11.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 293
Temperature: 1.100000
Total energy: -411.212841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.212841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.787987 (E_RNA)
where:
Base-Base interactions energy: -282.281
where: short stacking energy: -120.839
Base-Backbone interact. energy: -0.101
local terms energy: -145.405433
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -31.030
flat angles C4'-P-C4' energy: -31.979
flat angles P-C4'-P energy: -24.639
tors. eta vs tors. theta energy: -33.524
Dist. restrs. and SS energy: 16.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 293
Temperature: 1.150000
Total energy: -266.492245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.492245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.848504 (E_RNA)
where:
Base-Base interactions energy: -141.610
where: short stacking energy: -78.459
Base-Backbone interact. energy: -0.323
local terms energy: -132.915192
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -35.629
flat angles C4'-P-C4' energy: -28.089
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -14.868
Dist. restrs. and SS energy: 8.356 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 293
Temperature: 1.200000
Total energy: -259.348730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.348730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.265505 (E_RNA)
where:
Base-Base interactions energy: -146.797
where: short stacking energy: -78.491
Base-Backbone interact. energy: 0.228
local terms energy: -129.696650
where:
bonds (distance) C4'-P energy: -31.034
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -37.280
flat angles P-C4'-P energy: -18.995
tors. eta vs tors. theta energy: -15.140
Dist. restrs. and SS energy: 16.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 293
Temperature: 1.250000
Total energy: -221.059429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.059429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.302212 (E_RNA)
where:
Base-Base interactions energy: -124.892
where: short stacking energy: -43.101
Base-Backbone interact. energy: 0.633
local terms energy: -108.043161
where:
bonds (distance) C4'-P energy: -24.654
bonds (distance) P-C4' energy: -34.932
flat angles C4'-P-C4' energy: -29.567
flat angles P-C4'-P energy: -14.500
tors. eta vs tors. theta energy: -4.390
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: 9, replica: 2
=====================================
Write number: 293
Temperature: 1.300000
Total energy: -156.925535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.925535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.684925 (E_RNA)
where:
Base-Base interactions energy: -84.281
where: short stacking energy: -41.427
Base-Backbone interact. energy: 10.815
local terms energy: -97.218733
where:
bonds (distance) C4'-P energy: -28.198
bonds (distance) P-C4' energy: -26.011
flat angles C4'-P-C4' energy: -31.563
flat angles P-C4'-P energy: -10.604
tors. eta vs tors. theta energy: -0.844
Dist. restrs. and SS energy: 13.759 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 293
Temperature: 1.350000
Total energy: -142.935271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.935271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.197520 (E_RNA)
where:
Base-Base interactions energy: -60.026
where: short stacking energy: -39.028
Base-Backbone interact. energy: -0.902
local terms energy: -96.269672
where:
bonds (distance) C4'-P energy: -24.774
bonds (distance) P-C4' energy: -32.920
flat angles C4'-P-C4' energy: -24.137
flat angles P-C4'-P energy: -17.600
tors. eta vs tors. theta energy: 3.161
Dist. restrs. and SS energy: 14.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 294
Temperature: 0.900000
Total energy: -536.409809 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.409809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.221870 (E_RNA)
where:
Base-Base interactions energy: -377.001
where: short stacking energy: -152.800
Base-Backbone interact. energy: -0.895
local terms energy: -177.325817
where:
bonds (distance) C4'-P energy: -37.099
bonds (distance) P-C4' energy: -33.034
flat angles C4'-P-C4' energy: -33.902
flat angles P-C4'-P energy: -21.696
tors. eta vs tors. theta energy: -51.595
Dist. restrs. and SS energy: 18.812 (S_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: 294
Temperature: 0.950000
Total energy: -501.840782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.840782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.578377 (E_RNA)
where:
Base-Base interactions energy: -360.335
where: short stacking energy: -115.225
Base-Backbone interact. energy: -0.712
local terms energy: -154.531594
where:
bonds (distance) C4'-P energy: -34.798
bonds (distance) P-C4' energy: -33.704
flat angles C4'-P-C4' energy: -33.904
flat angles P-C4'-P energy: -18.688
tors. eta vs tors. theta energy: -33.437
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: 9
=====================================
Write number: 294
Temperature: 1.000000
Total energy: -489.932250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.932250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.374013 (E_RNA)
where:
Base-Base interactions energy: -352.564
where: short stacking energy: -140.107
Base-Backbone interact. energy: -0.165
local terms energy: -150.645141
where:
bonds (distance) C4'-P energy: -34.900
bonds (distance) P-C4' energy: -28.925
flat angles C4'-P-C4' energy: -31.369
flat angles P-C4'-P energy: -15.167
tors. eta vs tors. theta energy: -40.284
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: 4, replica: 10
=====================================
Write number: 294
Temperature: 1.050000
Total energy: -428.044583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.044583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.453093 (E_RNA)
where:
Base-Base interactions energy: -286.975
where: short stacking energy: -127.652
Base-Backbone interact. energy: -1.226
local terms energy: -156.762761
where:
bonds (distance) C4'-P energy: -30.575
bonds (distance) P-C4' energy: -35.030
flat angles C4'-P-C4' energy: -35.087
flat angles P-C4'-P energy: -22.033
tors. eta vs tors. theta energy: -34.038
Dist. restrs. and SS energy: 16.409 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 294
Temperature: 1.100000
Total energy: -412.458045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.458045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.104083 (E_RNA)
where:
Base-Base interactions energy: -288.768
where: short stacking energy: -107.212
Base-Backbone interact. energy: -2.107
local terms energy: -139.228833
where:
bonds (distance) C4'-P energy: -29.955
bonds (distance) P-C4' energy: -31.094
flat angles C4'-P-C4' energy: -28.814
flat angles P-C4'-P energy: -20.692
tors. eta vs tors. theta energy: -28.675
Dist. restrs. and SS energy: 17.646 (S_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: -297.619555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.619555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.258721 (E_RNA)
where:
Base-Base interactions energy: -196.209
where: short stacking energy: -94.564
Base-Backbone interact. energy: -1.171
local terms energy: -118.878924
where:
bonds (distance) C4'-P energy: -19.055
bonds (distance) P-C4' energy: -27.555
flat angles C4'-P-C4' energy: -31.375
flat angles P-C4'-P energy: -16.149
tors. eta vs tors. theta energy: -24.746
Dist. restrs. and SS energy: 18.639 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 294
Temperature: 1.200000
Total energy: -240.730189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -240.730189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.294836 (E_RNA)
where:
Base-Base interactions energy: -139.665
where: short stacking energy: -63.528
Base-Backbone interact. energy: -1.096
local terms energy: -112.463902
where:
bonds (distance) C4'-P energy: -27.074
bonds (distance) P-C4' energy: -30.894
flat angles C4'-P-C4' energy: -32.779
flat angles P-C4'-P energy: -13.448
tors. eta vs tors. theta energy: -8.269
Dist. restrs. and SS energy: 11.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.930 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 294
Temperature: 1.250000
Total energy: -167.461494 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.461494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.139505 (E_RNA)
where:
Base-Base interactions energy: -77.218
where: short stacking energy: -51.324
Base-Backbone interact. energy: -0.465
local terms energy: -105.456952
where:
bonds (distance) C4'-P energy: -24.251
bonds (distance) P-C4' energy: -39.202
flat angles C4'-P-C4' energy: -27.203
flat angles P-C4'-P energy: -15.274
tors. eta vs tors. theta energy: 0.473
Dist. restrs. and SS energy: 15.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 294
Temperature: 1.300000
Total energy: -172.774777 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.774777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.494189 (E_RNA)
where:
Base-Base interactions energy: -93.197
where: short stacking energy: -47.582
Base-Backbone interact. energy: -0.855
local terms energy: -91.741867
where:
bonds (distance) C4'-P energy: -20.474
bonds (distance) P-C4' energy: -33.631
flat angles C4'-P-C4' energy: -27.178
flat angles P-C4'-P energy: -15.623
tors. eta vs tors. theta energy: 5.165
Dist. restrs. and SS energy: 12.719 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 294
Temperature: 1.350000
Total energy: -149.249218 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.249218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.517802 (E_RNA)
where:
Base-Base interactions energy: -59.700
where: short stacking energy: -37.269
Base-Backbone interact. energy: -0.453
local terms energy: -96.363960
where:
bonds (distance) C4'-P energy: -18.543
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -26.440
flat angles P-C4'-P energy: -17.172
tors. eta vs tors. theta energy: -3.657
Dist. restrs. and SS energy: 7.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 295
Temperature: 0.900000
Total energy: -530.176378 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.176378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.393932 (E_RNA)
where:
Base-Base interactions energy: -374.317
where: short stacking energy: -141.114
Base-Backbone interact. energy: -1.728
local terms energy: -170.348541
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -37.233
flat angles C4'-P-C4' energy: -30.825
flat angles P-C4'-P energy: -23.282
tors. eta vs tors. theta energy: -49.604
Dist. restrs. and SS energy: 16.218 (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: 9
=====================================
Write number: 295
Temperature: 0.950000
Total energy: -487.476559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.476559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.233767 (E_RNA)
where:
Base-Base interactions energy: -334.697
where: short stacking energy: -135.570
Base-Backbone interact. energy: -0.617
local terms energy: -171.920069
where:
bonds (distance) C4'-P energy: -32.559
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -34.362
flat angles P-C4'-P energy: -27.279
tors. eta vs tors. theta energy: -45.443
Dist. restrs. and SS energy: 19.757 (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: 1
=====================================
Write number: 295
Temperature: 1.000000
Total energy: -502.483791 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.483791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.307942 (E_RNA)
where:
Base-Base interactions energy: -347.874
where: short stacking energy: -135.882
Base-Backbone interact. energy: -1.391
local terms energy: -166.042809
where:
bonds (distance) C4'-P energy: -35.810
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -30.019
flat angles P-C4'-P energy: -25.870
tors. eta vs tors. theta energy: -42.204
Dist. restrs. and SS energy: 12.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 295
Temperature: 1.050000
Total energy: -415.953272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.953272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.140295 (E_RNA)
where:
Base-Base interactions energy: -287.932
where: short stacking energy: -112.797
Base-Backbone interact. energy: -0.137
local terms energy: -146.071688
where:
bonds (distance) C4'-P energy: -27.368
bonds (distance) P-C4' energy: -28.989
flat angles C4'-P-C4' energy: -33.988
flat angles P-C4'-P energy: -21.238
tors. eta vs tors. theta energy: -34.489
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: 5, replica: 10
=====================================
Write number: 295
Temperature: 1.100000
Total energy: -422.904238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.904238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.752801 (E_RNA)
where:
Base-Base interactions energy: -299.165
where: short stacking energy: -112.995
Base-Backbone interact. energy: -0.596
local terms energy: -133.992193
where:
bonds (distance) C4'-P energy: -31.767
bonds (distance) P-C4' energy: -28.547
flat angles C4'-P-C4' energy: -28.566
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -25.692
Dist. restrs. and SS energy: 10.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 295
Temperature: 1.150000
Total energy: -294.753508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -294.753508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.927414 (E_RNA)
where:
Base-Base interactions energy: -182.665
where: short stacking energy: -84.358
Base-Backbone interact. energy: 0.194
local terms energy: -124.456785
where:
bonds (distance) C4'-P energy: -33.983
bonds (distance) P-C4' energy: -30.489
flat angles C4'-P-C4' energy: -27.345
flat angles P-C4'-P energy: -18.361
tors. eta vs tors. theta energy: -14.280
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: 5
=====================================
Write number: 295
Temperature: 1.200000
Total energy: -271.761616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.761616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.575736 (E_RNA)
where:
Base-Base interactions energy: -164.687
where: short stacking energy: -80.460
Base-Backbone interact. energy: 0.555
local terms energy: -119.443956
where:
bonds (distance) C4'-P energy: -28.862
bonds (distance) P-C4' energy: -27.151
flat angles C4'-P-C4' energy: -24.539
flat angles P-C4'-P energy: -17.885
tors. eta vs tors. theta energy: -21.008
Dist. restrs. and SS energy: 11.814 (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: 3
=====================================
Write number: 295
Temperature: 1.250000
Total energy: -183.033856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.033856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.809646 (E_RNA)
where:
Base-Base interactions energy: -101.840
where: short stacking energy: -51.526
Base-Backbone interact. energy: -1.670
local terms energy: -90.906763
where:
bonds (distance) C4'-P energy: -23.544
bonds (distance) P-C4' energy: -30.493
flat angles C4'-P-C4' energy: -27.221
flat angles P-C4'-P energy: -11.506
tors. eta vs tors. theta energy: 1.857
Dist. restrs. and SS energy: 10.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 295
Temperature: 1.300000
Total energy: -154.434922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.434922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.748387 (E_RNA)
where:
Base-Base interactions energy: -48.194
where: short stacking energy: -34.317
Base-Backbone interact. energy: -0.752
local terms energy: -120.802438
where:
bonds (distance) C4'-P energy: -35.207
bonds (distance) P-C4' energy: -39.969
flat angles C4'-P-C4' energy: -19.864
flat angles P-C4'-P energy: -25.343
tors. eta vs tors. theta energy: -0.420
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: 10, replica: 2
=====================================
Write number: 295
Temperature: 1.350000
Total energy: -173.234098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.234098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.364317 (E_RNA)
where:
Base-Base interactions energy: -93.849
where: short stacking energy: -50.065
Base-Backbone interact. energy: -0.035
local terms energy: -101.480068
where:
bonds (distance) C4'-P energy: -35.457
bonds (distance) P-C4' energy: -25.195
flat angles C4'-P-C4' energy: -29.706
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: 3.420
Dist. restrs. and SS energy: 22.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 296
Temperature: 0.900000
Total energy: -535.243836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.243836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.023205 (E_RNA)
where:
Base-Base interactions energy: -384.642
where: short stacking energy: -150.925
Base-Backbone interact. energy: 0.934
local terms energy: -171.315646
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -33.854
flat angles C4'-P-C4' energy: -32.900
flat angles P-C4'-P energy: -27.636
tors. eta vs tors. theta energy: -48.032
Dist. restrs. and SS energy: 19.779 (S_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: 296
Temperature: 0.950000
Total energy: -511.302493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.302493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.834433 (E_RNA)
where:
Base-Base interactions energy: -359.821
where: short stacking energy: -157.667
Base-Backbone interact. energy: -1.327
local terms energy: -166.686547
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -33.629
flat angles C4'-P-C4' energy: -38.052
flat angles P-C4'-P energy: -15.013
tors. eta vs tors. theta energy: -49.475
Dist. restrs. and SS energy: 16.532 (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: 1
=====================================
Write number: 296
Temperature: 1.000000
Total energy: -507.738892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.738892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.155688 (E_RNA)
where:
Base-Base interactions energy: -355.372
where: short stacking energy: -132.899
Base-Backbone interact. energy: -1.982
local terms energy: -163.801554
where:
bonds (distance) C4'-P energy: -31.257
bonds (distance) P-C4' energy: -34.347
flat angles C4'-P-C4' energy: -32.123
flat angles P-C4'-P energy: -23.999
tors. eta vs tors. theta energy: -42.075
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: 8
=====================================
Write number: 296
Temperature: 1.050000
Total energy: -465.560998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.560998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.261144 (E_RNA)
where:
Base-Base interactions energy: -324.197
where: short stacking energy: -127.532
Base-Backbone interact. energy: -0.419
local terms energy: -157.645604
where:
bonds (distance) C4'-P energy: -34.452
bonds (distance) P-C4' energy: -27.286
flat angles C4'-P-C4' energy: -30.642
flat angles P-C4'-P energy: -28.705
tors. eta vs tors. theta energy: -36.560
Dist. restrs. and SS energy: 16.700 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 296
Temperature: 1.100000
Total energy: -437.921264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.921264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.751601 (E_RNA)
where:
Base-Base interactions energy: -303.446
where: short stacking energy: -112.787
Base-Backbone interact. energy: -0.994
local terms energy: -146.310990
where:
bonds (distance) C4'-P energy: -23.314
bonds (distance) P-C4' energy: -36.810
flat angles C4'-P-C4' energy: -26.433
flat angles P-C4'-P energy: -23.993
tors. eta vs tors. theta energy: -35.760
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: 6, replica: 6
=====================================
Write number: 296
Temperature: 1.150000
Total energy: -271.257639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.257639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.748292 (E_RNA)
where:
Base-Base interactions energy: -182.393
where: short stacking energy: -57.349
Base-Backbone interact. energy: -0.797
local terms energy: -101.558673
where:
bonds (distance) C4'-P energy: -26.589
bonds (distance) P-C4' energy: -32.654
flat angles C4'-P-C4' energy: -26.612
flat angles P-C4'-P energy: -12.812
tors. eta vs tors. theta energy: -2.892
Dist. restrs. and SS energy: 13.491 (S_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: -332.678433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.678433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.665535 (E_RNA)
where:
Base-Base interactions energy: -199.486
where: short stacking energy: -92.521
Base-Backbone interact. energy: -0.457
local terms energy: -139.722968
where:
bonds (distance) C4'-P energy: -28.766
bonds (distance) P-C4' energy: -27.514
flat angles C4'-P-C4' energy: -24.938
flat angles P-C4'-P energy: -25.416
tors. eta vs tors. theta energy: -33.089
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: 8, replica: 3
=====================================
Write number: 296
Temperature: 1.250000
Total energy: -202.330558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.330558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.257784 (E_RNA)
where:
Base-Base interactions energy: -103.809
where: short stacking energy: -67.144
Base-Backbone interact. energy: -0.417
local terms energy: -109.031937
where:
bonds (distance) C4'-P energy: -23.974
bonds (distance) P-C4' energy: -30.980
flat angles C4'-P-C4' energy: -29.099
flat angles P-C4'-P energy: -16.696
tors. eta vs tors. theta energy: -8.283
Dist. restrs. and SS energy: 10.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 296
Temperature: 1.300000
Total energy: -163.184653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.184653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.027522 (E_RNA)
where:
Base-Base interactions energy: -70.202
where: short stacking energy: -51.394
Base-Backbone interact. energy: -0.236
local terms energy: -103.589790
where:
bonds (distance) C4'-P energy: -26.703
bonds (distance) P-C4' energy: -34.826
flat angles C4'-P-C4' energy: -24.312
flat angles P-C4'-P energy: -15.905
tors. eta vs tors. theta energy: -1.844
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: 10, replica: 7
=====================================
Write number: 296
Temperature: 1.350000
Total energy: -144.028763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.028763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.033352 (E_RNA)
where:
Base-Base interactions energy: -79.441
where: short stacking energy: -35.078
Base-Backbone interact. energy: -0.243
local terms energy: -81.348879
where:
bonds (distance) C4'-P energy: -27.726
bonds (distance) P-C4' energy: -26.667
flat angles C4'-P-C4' energy: -8.987
flat angles P-C4'-P energy: -14.394
tors. eta vs tors. theta energy: -3.575
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 297
Temperature: 0.900000
Total energy: -515.814950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.814950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.690441 (E_RNA)
where:
Base-Base interactions energy: -372.132
where: short stacking energy: -143.324
Base-Backbone interact. energy: -0.776
local terms energy: -161.783155
where:
bonds (distance) C4'-P energy: -30.578
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -34.905
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -46.348
Dist. restrs. and SS energy: 18.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 297
Temperature: 0.950000
Total energy: -527.453261 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.453261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.037849 (E_RNA)
where:
Base-Base interactions energy: -382.929
where: short stacking energy: -141.218
Base-Backbone interact. energy: -3.337
local terms energy: -155.771092
where:
bonds (distance) C4'-P energy: -31.595
bonds (distance) P-C4' energy: -28.071
flat angles C4'-P-C4' energy: -37.146
flat angles P-C4'-P energy: -14.752
tors. eta vs tors. theta energy: -44.208
Dist. restrs. and SS energy: 14.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 297
Temperature: 1.000000
Total energy: -501.272822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.272822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.612606 (E_RNA)
where:
Base-Base interactions energy: -358.620
where: short stacking energy: -146.013
Base-Backbone interact. energy: -1.856
local terms energy: -157.226542
where:
bonds (distance) C4'-P energy: -23.234
bonds (distance) P-C4' energy: -32.184
flat angles C4'-P-C4' energy: -34.360
flat angles P-C4'-P energy: -25.823
tors. eta vs tors. theta energy: -41.626
Dist. restrs. and SS energy: 16.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 297
Temperature: 1.050000
Total energy: -460.674350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.674350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.981837 (E_RNA)
where:
Base-Base interactions energy: -312.744
where: short stacking energy: -131.297
Base-Backbone interact. energy: -1.352
local terms energy: -161.885302
where:
bonds (distance) C4'-P energy: -30.923
bonds (distance) P-C4' energy: -34.635
flat angles C4'-P-C4' energy: -36.415
flat angles P-C4'-P energy: -22.809
tors. eta vs tors. theta energy: -37.104
Dist. restrs. and SS energy: 15.307 (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: 8
=====================================
Write number: 297
Temperature: 1.100000
Total energy: -410.930116 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.930116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.843709 (E_RNA)
where:
Base-Base interactions energy: -277.584
where: short stacking energy: -115.498
Base-Backbone interact. energy: -1.127
local terms energy: -151.132584
where:
bonds (distance) C4'-P energy: -30.978
bonds (distance) P-C4' energy: -33.604
flat angles C4'-P-C4' energy: -33.603
flat angles P-C4'-P energy: -15.452
tors. eta vs tors. theta energy: -37.497
Dist. restrs. and SS energy: 18.914 (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: 5
=====================================
Write number: 297
Temperature: 1.150000
Total energy: -353.825611 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.825611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -366.664099 (E_RNA)
where:
Base-Base interactions energy: -242.074
where: short stacking energy: -89.997
Base-Backbone interact. energy: 0.503
local terms energy: -125.093093
where:
bonds (distance) C4'-P energy: -29.021
bonds (distance) P-C4' energy: -33.421
flat angles C4'-P-C4' energy: -26.818
flat angles P-C4'-P energy: -13.629
tors. eta vs tors. theta energy: -22.204
Dist. restrs. and SS energy: 12.838 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 297
Temperature: 1.200000
Total energy: -230.666535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.666535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.644090 (E_RNA)
where:
Base-Base interactions energy: -143.899
where: short stacking energy: -50.485
Base-Backbone interact. energy: -1.514
local terms energy: -99.230489
where:
bonds (distance) C4'-P energy: -27.151
bonds (distance) P-C4' energy: -31.577
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -11.435
tors. eta vs tors. theta energy: 0.144
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: 8, replica: 3
=====================================
Write number: 297
Temperature: 1.250000
Total energy: -177.662320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.662320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.166962 (E_RNA)
where:
Base-Base interactions energy: -95.199
where: short stacking energy: -60.095
Base-Backbone interact. energy: 0.416
local terms energy: -102.383690
where:
bonds (distance) C4'-P energy: -23.275
bonds (distance) P-C4' energy: -25.135
flat angles C4'-P-C4' energy: -20.034
flat angles P-C4'-P energy: -24.585
tors. eta vs tors. theta energy: -9.355
Dist. restrs. and SS energy: 19.505 (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: 2
=====================================
Write number: 297
Temperature: 1.300000
Total energy: -150.392760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.392760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.297645 (E_RNA)
where:
Base-Base interactions energy: -75.680
where: short stacking energy: -39.613
Base-Backbone interact. energy: -0.421
local terms energy: -89.197044
where:
bonds (distance) C4'-P energy: -24.572
bonds (distance) P-C4' energy: -29.518
flat angles C4'-P-C4' energy: -13.946
flat angles P-C4'-P energy: -18.407
tors. eta vs tors. theta energy: -2.754
Dist. restrs. and SS energy: 14.905 (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: 7
=====================================
Write number: 297
Temperature: 1.350000
Total energy: -125.368716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.368716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.236769 (E_RNA)
where:
Base-Base interactions energy: -53.809
where: short stacking energy: -27.771
Base-Backbone interact. energy: -1.888
local terms energy: -79.631898
where:
bonds (distance) C4'-P energy: -29.597
bonds (distance) P-C4' energy: -25.615
flat angles C4'-P-C4' energy: -16.057
flat angles P-C4'-P energy: -15.279
tors. eta vs tors. theta energy: 6.917
Dist. restrs. and SS energy: 9.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 298
Temperature: 0.900000
Total energy: -531.104178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.104178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.167299 (E_RNA)
where:
Base-Base interactions energy: -389.144
where: short stacking energy: -141.841
Base-Backbone interact. energy: -1.373
local terms energy: -157.650317
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -32.882
flat angles C4'-P-C4' energy: -29.185
flat angles P-C4'-P energy: -20.789
tors. eta vs tors. theta energy: -42.759
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: 2, replica: 1
=====================================
Write number: 298
Temperature: 0.950000
Total energy: -517.643825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.643825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.934252 (E_RNA)
where:
Base-Base interactions energy: -362.584
where: short stacking energy: -144.177
Base-Backbone interact. energy: -1.176
local terms energy: -166.173722
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -38.926
flat angles C4'-P-C4' energy: -30.358
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -44.811
Dist. restrs. and SS energy: 12.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 298
Temperature: 1.000000
Total energy: -506.391821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.391821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.042914 (E_RNA)
where:
Base-Base interactions energy: -358.944
where: short stacking energy: -141.509
Base-Backbone interact. energy: -0.518
local terms energy: -162.580981
where:
bonds (distance) C4'-P energy: -29.149
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -33.731
flat angles P-C4'-P energy: -23.513
tors. eta vs tors. theta energy: -47.628
Dist. restrs. and SS energy: 15.651 (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: 298
Temperature: 1.050000
Total energy: -465.894752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.894752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.712901 (E_RNA)
where:
Base-Base interactions energy: -327.758
where: short stacking energy: -136.404
Base-Backbone interact. energy: -1.051
local terms energy: -155.138546
where:
bonds (distance) C4'-P energy: -32.336
bonds (distance) P-C4' energy: -28.876
flat angles C4'-P-C4' energy: -35.305
flat angles P-C4'-P energy: -22.602
tors. eta vs tors. theta energy: -36.020
Dist. restrs. and SS energy: 17.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 298
Temperature: 1.100000
Total energy: -408.775079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.775079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.839842 (E_RNA)
where:
Base-Base interactions energy: -272.796
where: short stacking energy: -106.818
Base-Backbone interact. energy: 0.199
local terms energy: -154.242734
where:
bonds (distance) C4'-P energy: -29.556
bonds (distance) P-C4' energy: -34.852
flat angles C4'-P-C4' energy: -34.815
flat angles P-C4'-P energy: -26.168
tors. eta vs tors. theta energy: -28.851
Dist. restrs. and SS energy: 18.065 (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: 5
=====================================
Write number: 298
Temperature: 1.150000
Total energy: -296.349639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.349639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -309.202561 (E_RNA)
where:
Base-Base interactions energy: -198.629
where: short stacking energy: -83.572
Base-Backbone interact. energy: -1.509
local terms energy: -109.063953
where:
bonds (distance) C4'-P energy: -31.213
bonds (distance) P-C4' energy: -31.419
flat angles C4'-P-C4' energy: -27.119
flat angles P-C4'-P energy: -8.480
tors. eta vs tors. theta energy: -10.833
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: 7, replica: 6
=====================================
Write number: 298
Temperature: 1.200000
Total energy: -215.612224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -215.612224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.497822 (E_RNA)
where:
Base-Base interactions energy: -118.074
where: short stacking energy: -42.137
Base-Backbone interact. energy: -1.631
local terms energy: -107.792713
where:
bonds (distance) C4'-P energy: -21.732
bonds (distance) P-C4' energy: -32.990
flat angles C4'-P-C4' energy: -33.819
flat angles P-C4'-P energy: -20.972
tors. eta vs tors. theta energy: 1.720
Dist. restrs. and SS energy: 11.886 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 298
Temperature: 1.250000
Total energy: -203.421824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.421824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.316056 (E_RNA)
where:
Base-Base interactions energy: -105.061
where: short stacking energy: -62.437
Base-Backbone interact. energy: -0.897
local terms energy: -110.358203
where:
bonds (distance) C4'-P energy: -28.529
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -30.366
flat angles P-C4'-P energy: -20.644
tors. eta vs tors. theta energy: -2.745
Dist. restrs. and SS energy: 12.894 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 298
Temperature: 1.300000
Total energy: -208.305563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.700489 (E_RNA)
where:
Base-Base interactions energy: -124.715
where: short stacking energy: -65.258
Base-Backbone interact. energy: -1.094
local terms energy: -93.891151
where:
bonds (distance) C4'-P energy: -26.447
bonds (distance) P-C4' energy: -32.038
flat angles C4'-P-C4' energy: -19.337
flat angles P-C4'-P energy: -13.937
tors. eta vs tors. theta energy: -2.133
Dist. restrs. and SS energy: 11.395 (S_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: 298
Temperature: 1.350000
Total energy: -150.780923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.780923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.793992 (E_RNA)
where:
Base-Base interactions energy: -56.770
where: short stacking energy: -37.666
Base-Backbone interact. energy: 0.668
local terms energy: -108.691513
where:
bonds (distance) C4'-P energy: -26.353
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -19.019
tors. eta vs tors. theta energy: -2.543
Dist. restrs. and SS energy: 14.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 299
Temperature: 0.900000
Total energy: -535.309948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.309948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.067106 (E_RNA)
where:
Base-Base interactions energy: -380.173
where: short stacking energy: -145.667
Base-Backbone interact. energy: -0.900
local terms energy: -174.065646
where:
bonds (distance) C4'-P energy: -34.031
bonds (distance) P-C4' energy: -35.202
flat angles C4'-P-C4' energy: -32.627
flat angles P-C4'-P energy: -20.904
tors. eta vs tors. theta energy: -51.302
Dist. restrs. and SS energy: 19.757 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 299
Temperature: 0.950000
Total energy: -527.454901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.454901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.125599 (E_RNA)
where:
Base-Base interactions energy: -371.754
where: short stacking energy: -131.419
Base-Backbone interact. energy: -1.492
local terms energy: -167.879309
where:
bonds (distance) C4'-P energy: -32.911
bonds (distance) P-C4' energy: -35.142
flat angles C4'-P-C4' energy: -36.550
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -43.189
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: 3, replica: 9
=====================================
Write number: 299
Temperature: 1.000000
Total energy: -487.053578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.053578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.616222 (E_RNA)
where:
Base-Base interactions energy: -340.192
where: short stacking energy: -135.539
Base-Backbone interact. energy: -0.049
local terms energy: -166.375089
where:
bonds (distance) C4'-P energy: -23.801
bonds (distance) P-C4' energy: -37.363
flat angles C4'-P-C4' energy: -34.351
flat angles P-C4'-P energy: -27.966
tors. eta vs tors. theta energy: -42.894
Dist. restrs. and SS energy: 19.563 (S_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: 299
Temperature: 1.050000
Total energy: -457.298237 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.298237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -474.764901 (E_RNA)
where:
Base-Base interactions energy: -317.729
where: short stacking energy: -129.870
Base-Backbone interact. energy: 0.736
local terms energy: -157.771505
where:
bonds (distance) C4'-P energy: -32.370
bonds (distance) P-C4' energy: -26.441
flat angles C4'-P-C4' energy: -34.642
flat angles P-C4'-P energy: -23.962
tors. eta vs tors. theta energy: -40.356
Dist. restrs. and SS energy: 17.467 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 299
Temperature: 1.100000
Total energy: -403.505035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.505035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.036660 (E_RNA)
where:
Base-Base interactions energy: -278.058
where: short stacking energy: -101.824
Base-Backbone interact. energy: 0.773
local terms energy: -139.752437
where:
bonds (distance) C4'-P energy: -25.669
bonds (distance) P-C4' energy: -26.662
flat angles C4'-P-C4' energy: -33.606
flat angles P-C4'-P energy: -21.741
tors. eta vs tors. theta energy: -32.074
Dist. restrs. and SS energy: 13.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 299
Temperature: 1.150000
Total energy: -263.685406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -263.685406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -273.434689 (E_RNA)
where:
Base-Base interactions energy: -166.924
where: short stacking energy: -83.443
Base-Backbone interact. energy: -0.640
local terms energy: -105.871534
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -27.066
flat angles C4'-P-C4' energy: -27.181
flat angles P-C4'-P energy: -14.080
tors. eta vs tors. theta energy: -6.268
Dist. restrs. and SS energy: 9.749 (S_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: 299
Temperature: 1.200000
Total energy: -256.628569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.628569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.989599 (E_RNA)
where:
Base-Base interactions energy: -160.719
where: short stacking energy: -67.585
Base-Backbone interact. energy: 1.310
local terms energy: -105.580837
where:
bonds (distance) C4'-P energy: -31.220
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -29.000
flat angles P-C4'-P energy: -9.201
tors. eta vs tors. theta energy: -9.861
Dist. restrs. and SS energy: 8.361 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 299
Temperature: 1.250000
Total energy: -212.245902 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.245902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.810501 (E_RNA)
where:
Base-Base interactions energy: -108.417
where: short stacking energy: -53.033
Base-Backbone interact. energy: 0.586
local terms energy: -113.980289
where:
bonds (distance) C4'-P energy: -29.270
bonds (distance) P-C4' energy: -30.560
flat angles C4'-P-C4' energy: -28.934
flat angles P-C4'-P energy: -17.965
tors. eta vs tors. theta energy: -7.251
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: 9, replica: 3
=====================================
Write number: 299
Temperature: 1.300000
Total energy: -209.463446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.463446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.814223 (E_RNA)
where:
Base-Base interactions energy: -115.479
where: short stacking energy: -56.607
Base-Backbone interact. energy: 0.331
local terms energy: -108.666357
where:
bonds (distance) C4'-P energy: -27.401
bonds (distance) P-C4' energy: -37.124
flat angles C4'-P-C4' energy: -24.723
flat angles P-C4'-P energy: -12.304
tors. eta vs tors. theta energy: -7.115
Dist. restrs. and SS energy: 14.351 (S_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: 299
Temperature: 1.350000
Total energy: -154.952874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.952874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.236815 (E_RNA)
where:
Base-Base interactions energy: -70.146
where: short stacking energy: -41.787
Base-Backbone interact. energy: -1.280
local terms energy: -96.811383
where:
bonds (distance) C4'-P energy: -24.862
bonds (distance) P-C4' energy: -36.753
flat angles C4'-P-C4' energy: -17.435
flat angles P-C4'-P energy: -7.568
tors. eta vs tors. theta energy: -10.194
Dist. restrs. and SS energy: 13.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 300
Temperature: 0.900000
Total energy: -539.536142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.536142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.719072 (E_RNA)
where:
Base-Base interactions energy: -386.815
where: short stacking energy: -156.340
Base-Backbone interact. energy: -0.831
local terms energy: -171.072826
where:
bonds (distance) C4'-P energy: -32.965
bonds (distance) P-C4' energy: -32.341
flat angles C4'-P-C4' energy: -38.761
flat angles P-C4'-P energy: -18.459
tors. eta vs tors. theta energy: -48.547
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: 2, replica: 1
=====================================
Write number: 300
Temperature: 0.950000
Total energy: -508.760273 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.760273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.349206 (E_RNA)
where:
Base-Base interactions energy: -363.441
where: short stacking energy: -144.199
Base-Backbone interact. energy: 0.351
local terms energy: -160.259099
where:
bonds (distance) C4'-P energy: -32.092
bonds (distance) P-C4' energy: -28.007
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -42.962
Dist. restrs. and SS energy: 14.589 (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: 10
=====================================
Write number: 300
Temperature: 1.000000
Total energy: -464.522039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.522039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.326093 (E_RNA)
where:
Base-Base interactions energy: -322.702
where: short stacking energy: -124.247
Base-Backbone interact. energy: -1.355
local terms energy: -155.268681
where:
bonds (distance) C4'-P energy: -29.095
bonds (distance) P-C4' energy: -27.714
flat angles C4'-P-C4' energy: -36.401
flat angles P-C4'-P energy: -22.408
tors. eta vs tors. theta energy: -39.651
Dist. restrs. and SS energy: 14.804 (S_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: -498.359269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.359269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.837405 (E_RNA)
where:
Base-Base interactions energy: -350.364
where: short stacking energy: -152.294
Base-Backbone interact. energy: -1.138
local terms energy: -166.335445
where:
bonds (distance) C4'-P energy: -28.034
bonds (distance) P-C4' energy: -35.972
flat angles C4'-P-C4' energy: -28.346
flat angles P-C4'-P energy: -21.670
tors. eta vs tors. theta energy: -52.314
Dist. restrs. and SS energy: 19.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 300
Temperature: 1.100000
Total energy: -395.258155 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.258155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.507155 (E_RNA)
where:
Base-Base interactions energy: -281.956
where: short stacking energy: -106.891
Base-Backbone interact. energy: 0.235
local terms energy: -130.785490
where:
bonds (distance) C4'-P energy: -22.133
bonds (distance) P-C4' energy: -35.172
flat angles C4'-P-C4' energy: -27.032
flat angles P-C4'-P energy: -14.964
tors. eta vs tors. theta energy: -31.484
Dist. restrs. and SS energy: 17.249 (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: 6
=====================================
Write number: 300
Temperature: 1.150000
Total energy: -273.844617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.844617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -286.965045 (E_RNA)
where:
Base-Base interactions energy: -174.164
where: short stacking energy: -81.658
Base-Backbone interact. energy: -1.689
local terms energy: -111.111903
where:
bonds (distance) C4'-P energy: -22.798
bonds (distance) P-C4' energy: -29.416
flat angles C4'-P-C4' energy: -33.250
flat angles P-C4'-P energy: -20.358
tors. eta vs tors. theta energy: -5.289
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: 7, replica: 5
=====================================
Write number: 300
Temperature: 1.200000
Total energy: -261.064763 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.064763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.498397 (E_RNA)
where:
Base-Base interactions energy: -155.273
where: short stacking energy: -63.044
Base-Backbone interact. energy: 2.933
local terms energy: -119.158414
where:
bonds (distance) C4'-P energy: -27.666
bonds (distance) P-C4' energy: -34.190
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -17.643
tors. eta vs tors. theta energy: -5.538
Dist. restrs. and SS energy: 10.434 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 300
Temperature: 1.250000
Total energy: -144.184153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.184153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.566817 (E_RNA)
where:
Base-Base interactions energy: -57.054
where: short stacking energy: -48.357
Base-Backbone interact. energy: 2.070
local terms energy: -104.583393
where:
bonds (distance) C4'-P energy: -31.091
bonds (distance) P-C4' energy: -35.546
flat angles C4'-P-C4' energy: -28.060
flat angles P-C4'-P energy: -9.625
tors. eta vs tors. theta energy: -0.262
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: 9, replica: 3
=====================================
Write number: 300
Temperature: 1.300000
Total energy: -194.336988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.336988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.568050 (E_RNA)
where:
Base-Base interactions energy: -93.360
where: short stacking energy: -64.788
Base-Backbone interact. energy: 0.110
local terms energy: -109.317228
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -30.917
flat angles C4'-P-C4' energy: -23.595
flat angles P-C4'-P energy: -15.397
tors. eta vs tors. theta energy: -7.615
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: 10, replica: 7
=====================================
Write number: 300
Temperature: 1.350000
Total energy: -156.604742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.604742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.132363 (E_RNA)
where:
Base-Base interactions energy: -67.474
where: short stacking energy: -30.284
Base-Backbone interact. energy: -1.309
local terms energy: -102.349854
where:
bonds (distance) C4'-P energy: -23.982
bonds (distance) P-C4' energy: -34.685
flat angles C4'-P-C4' energy: -27.092
flat angles P-C4'-P energy: -19.172
tors. eta vs tors. theta energy: 2.581
Dist. restrs. and SS energy: 14.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 301
Temperature: 0.900000
Total energy: -551.151732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.151732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -570.014099 (E_RNA)
where:
Base-Base interactions energy: -391.432
where: short stacking energy: -153.441
Base-Backbone interact. energy: -0.422
local terms energy: -178.159196
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -36.399
flat angles C4'-P-C4' energy: -39.348
flat angles P-C4'-P energy: -21.745
tors. eta vs tors. theta energy: -51.450
Dist. restrs. and SS energy: 18.862 (S_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: 301
Temperature: 0.950000
Total energy: -518.614885 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.614885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.171695 (E_RNA)
where:
Base-Base interactions energy: -359.060
where: short stacking energy: -149.247
Base-Backbone interact. energy: -1.216
local terms energy: -168.895822
where:
bonds (distance) C4'-P energy: -27.806
bonds (distance) P-C4' energy: -34.766
flat angles C4'-P-C4' energy: -34.866
flat angles P-C4'-P energy: -25.392
tors. eta vs tors. theta energy: -46.065
Dist. restrs. and SS energy: 10.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 301
Temperature: 1.000000
Total energy: -475.694802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.694802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.751874 (E_RNA)
where:
Base-Base interactions energy: -348.527
where: short stacking energy: -133.130
Base-Backbone interact. energy: -0.334
local terms energy: -141.890239
where:
bonds (distance) C4'-P energy: -22.174
bonds (distance) P-C4' energy: -26.887
flat angles C4'-P-C4' energy: -34.177
flat angles P-C4'-P energy: -22.322
tors. eta vs tors. theta energy: -36.330
Dist. restrs. and SS energy: 15.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 301
Temperature: 1.050000
Total energy: -477.269016 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.269016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.850360 (E_RNA)
where:
Base-Base interactions energy: -336.170
where: short stacking energy: -143.573
Base-Backbone interact. energy: 1.102
local terms energy: -152.783159
where:
bonds (distance) C4'-P energy: -24.205
bonds (distance) P-C4' energy: -31.481
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -23.139
tors. eta vs tors. theta energy: -47.530
Dist. restrs. and SS energy: 10.581 (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: 8
=====================================
Write number: 301
Temperature: 1.100000
Total energy: -428.420241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.420241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.892896 (E_RNA)
where:
Base-Base interactions energy: -302.546
where: short stacking energy: -125.254
Base-Backbone interact. energy: 0.450
local terms energy: -141.797246
where:
bonds (distance) C4'-P energy: -23.279
bonds (distance) P-C4' energy: -26.096
flat angles C4'-P-C4' energy: -31.678
flat angles P-C4'-P energy: -23.153
tors. eta vs tors. theta energy: -37.591
Dist. restrs. and SS energy: 15.473 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 301
Temperature: 1.150000
Total energy: -278.252768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.252768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -294.247206 (E_RNA)
where:
Base-Base interactions energy: -183.091
where: short stacking energy: -78.498
Base-Backbone interact. energy: 1.763
local terms energy: -112.919379
where:
bonds (distance) C4'-P energy: -21.847
bonds (distance) P-C4' energy: -32.940
flat angles C4'-P-C4' energy: -31.372
flat angles P-C4'-P energy: -12.339
tors. eta vs tors. theta energy: -14.421
Dist. restrs. and SS energy: 15.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 301
Temperature: 1.200000
Total energy: -284.693036 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -284.693036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.179241 (E_RNA)
where:
Base-Base interactions energy: -185.753
where: short stacking energy: -89.654
Base-Backbone interact. energy: 2.168
local terms energy: -115.594317
where:
bonds (distance) C4'-P energy: -32.907
bonds (distance) P-C4' energy: -19.734
flat angles C4'-P-C4' energy: -28.879
flat angles P-C4'-P energy: -17.568
tors. eta vs tors. theta energy: -16.506
Dist. restrs. and SS energy: 14.486 (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: 2
=====================================
Write number: 301
Temperature: 1.250000
Total energy: -186.331214 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.331214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.372441 (E_RNA)
where:
Base-Base interactions energy: -100.635
where: short stacking energy: -51.929
Base-Backbone interact. energy: -0.839
local terms energy: -100.898497
where:
bonds (distance) C4'-P energy: -28.535
bonds (distance) P-C4' energy: -28.439
flat angles C4'-P-C4' energy: -29.889
flat angles P-C4'-P energy: -18.534
tors. eta vs tors. theta energy: 4.499
Dist. restrs. and SS energy: 16.041 (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: 3
=====================================
Write number: 301
Temperature: 1.300000
Total energy: -150.035625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.035625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.982429 (E_RNA)
where:
Base-Base interactions energy: -65.806
where: short stacking energy: -37.893
Base-Backbone interact. energy: 0.765
local terms energy: -95.941383
where:
bonds (distance) C4'-P energy: -27.868
bonds (distance) P-C4' energy: -30.869
flat angles C4'-P-C4' energy: -21.924
flat angles P-C4'-P energy: -15.214
tors. eta vs tors. theta energy: -0.067
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: 10, replica: 7
=====================================
Write number: 301
Temperature: 1.350000
Total energy: -131.976438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.976438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.812287 (E_RNA)
where:
Base-Base interactions energy: -65.922
where: short stacking energy: -45.840
Base-Backbone interact. energy: -1.431
local terms energy: -80.459126
where:
bonds (distance) C4'-P energy: -27.036
bonds (distance) P-C4' energy: -20.582
flat angles C4'-P-C4' energy: -20.627
flat angles P-C4'-P energy: -14.777
tors. eta vs tors. theta energy: 2.564
Dist. restrs. and SS energy: 15.836 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 302
Temperature: 0.900000
Total energy: -542.475082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.475082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.087197 (E_RNA)
where:
Base-Base interactions energy: -377.766
where: short stacking energy: -144.850
Base-Backbone interact. energy: -2.453
local terms energy: -172.868119
where:
bonds (distance) C4'-P energy: -32.817
bonds (distance) P-C4' energy: -36.711
flat angles C4'-P-C4' energy: -36.635
flat angles P-C4'-P energy: -23.524
tors. eta vs tors. theta energy: -43.181
Dist. restrs. and SS energy: 10.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 302
Temperature: 0.950000
Total energy: -521.762644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.762644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.499119 (E_RNA)
where:
Base-Base interactions energy: -377.376
where: short stacking energy: -140.269
Base-Backbone interact. energy: -2.161
local terms energy: -162.962078
where:
bonds (distance) C4'-P energy: -27.586
bonds (distance) P-C4' energy: -32.727
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -21.507
tors. eta vs tors. theta energy: -50.000
Dist. restrs. and SS energy: 20.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 302
Temperature: 1.000000
Total energy: -473.413368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.413368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.022134 (E_RNA)
where:
Base-Base interactions energy: -319.417
where: short stacking energy: -142.145
Base-Backbone interact. energy: -1.474
local terms energy: -162.130921
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -31.825
flat angles C4'-P-C4' energy: -37.005
flat angles P-C4'-P energy: -19.498
tors. eta vs tors. theta energy: -45.900
Dist. restrs. and SS energy: 9.609 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 302
Temperature: 1.050000
Total energy: -474.689251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.689251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.651347 (E_RNA)
where:
Base-Base interactions energy: -329.418
where: short stacking energy: -142.983
Base-Backbone interact. energy: 0.629
local terms energy: -161.862189
where:
bonds (distance) C4'-P energy: -29.702
bonds (distance) P-C4' energy: -36.036
flat angles C4'-P-C4' energy: -35.359
flat angles P-C4'-P energy: -20.527
tors. eta vs tors. theta energy: -40.238
Dist. restrs. and SS energy: 15.962 (S_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: 302
Temperature: 1.100000
Total energy: -439.078451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.078451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.955235 (E_RNA)
where:
Base-Base interactions energy: -308.889
where: short stacking energy: -130.225
Base-Backbone interact. energy: -0.682
local terms energy: -146.384722
where:
bonds (distance) C4'-P energy: -22.884
bonds (distance) P-C4' energy: -30.051
flat angles C4'-P-C4' energy: -33.774
flat angles P-C4'-P energy: -19.472
tors. eta vs tors. theta energy: -40.203
Dist. restrs. and SS energy: 16.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 302
Temperature: 1.150000
Total energy: -290.293076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.293076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.176548 (E_RNA)
where:
Base-Base interactions energy: -179.119
where: short stacking energy: -81.939
Base-Backbone interact. energy: -1.176
local terms energy: -123.881170
where:
bonds (distance) C4'-P energy: -32.205
bonds (distance) P-C4' energy: -22.083
flat angles C4'-P-C4' energy: -30.811
flat angles P-C4'-P energy: -23.459
tors. eta vs tors. theta energy: -15.323
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: 7, replica: 5
=====================================
Write number: 302
Temperature: 1.200000
Total energy: -247.374375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.374375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -260.578624 (E_RNA)
where:
Base-Base interactions energy: -143.145
where: short stacking energy: -69.442
Base-Backbone interact. energy: -0.342
local terms energy: -117.091754
where:
bonds (distance) C4'-P energy: -31.359
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -20.720
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -16.797
Dist. restrs. and SS energy: 13.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 302
Temperature: 1.250000
Total energy: -209.036637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.036637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.758379 (E_RNA)
where:
Base-Base interactions energy: -117.207
where: short stacking energy: -59.424
Base-Backbone interact. energy: 0.330
local terms energy: -103.881364
where:
bonds (distance) C4'-P energy: -29.441
bonds (distance) P-C4' energy: -26.253
flat angles C4'-P-C4' energy: -27.904
flat angles P-C4'-P energy: -10.698
tors. eta vs tors. theta energy: -9.585
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: 9, replica: 3
=====================================
Write number: 302
Temperature: 1.300000
Total energy: -186.962085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.962085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.565211 (E_RNA)
where:
Base-Base interactions energy: -108.772
where: short stacking energy: -51.854
Base-Backbone interact. energy: -0.905
local terms energy: -87.888255
where:
bonds (distance) C4'-P energy: -25.629
bonds (distance) P-C4' energy: -25.965
flat angles C4'-P-C4' energy: -22.133
flat angles P-C4'-P energy: -10.893
tors. eta vs tors. theta energy: -3.268
Dist. restrs. and SS energy: 10.603 (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: 7
=====================================
Write number: 302
Temperature: 1.350000
Total energy: -127.273405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.273405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.691977 (E_RNA)
where:
Base-Base interactions energy: -62.634
where: short stacking energy: -43.417
Base-Backbone interact. energy: -0.511
local terms energy: -83.546827
where:
bonds (distance) C4'-P energy: -24.499
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -9.897
tors. eta vs tors. theta energy: 3.434
Dist. restrs. and SS energy: 19.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 303
Temperature: 0.900000
Total energy: -520.780862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.780862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.077087 (E_RNA)
where:
Base-Base interactions energy: -375.313
where: short stacking energy: -138.051
Base-Backbone interact. energy: -1.914
local terms energy: -155.850137
where:
bonds (distance) C4'-P energy: -31.494
bonds (distance) P-C4' energy: -32.398
flat angles C4'-P-C4' energy: -29.853
flat angles P-C4'-P energy: -20.299
tors. eta vs tors. theta energy: -41.806
Dist. restrs. and SS energy: 12.296 (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: 9
=====================================
Write number: 303
Temperature: 0.950000
Total energy: -519.523291 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.523291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.271387 (E_RNA)
where:
Base-Base interactions energy: -362.137
where: short stacking energy: -158.387
Base-Backbone interact. energy: -0.700
local terms energy: -166.433671
where:
bonds (distance) C4'-P energy: -29.405
bonds (distance) P-C4' energy: -32.158
flat angles C4'-P-C4' energy: -29.594
flat angles P-C4'-P energy: -26.586
tors. eta vs tors. theta energy: -48.692
Dist. restrs. and SS energy: 9.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 303
Temperature: 1.000000
Total energy: -503.955209 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.955209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.095272 (E_RNA)
where:
Base-Base interactions energy: -358.811
where: short stacking energy: -145.756
Base-Backbone interact. energy: -0.920
local terms energy: -164.363773
where:
bonds (distance) C4'-P energy: -26.224
bonds (distance) P-C4' energy: -36.726
flat angles C4'-P-C4' energy: -33.207
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -43.039
Dist. restrs. and SS energy: 20.140 (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: 303
Temperature: 1.050000
Total energy: -487.642980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.642980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.410480 (E_RNA)
where:
Base-Base interactions energy: -332.700
where: short stacking energy: -139.048
Base-Backbone interact. energy: -0.878
local terms energy: -173.833198
where:
bonds (distance) C4'-P energy: -35.667
bonds (distance) P-C4' energy: -35.980
flat angles C4'-P-C4' energy: -33.549
flat angles P-C4'-P energy: -27.503
tors. eta vs tors. theta energy: -41.134
Dist. restrs. and SS energy: 19.767 (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: 8
=====================================
Write number: 303
Temperature: 1.100000
Total energy: -425.555944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.555944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.845219 (E_RNA)
where:
Base-Base interactions energy: -297.161
where: short stacking energy: -133.969
Base-Backbone interact. energy: -0.152
local terms energy: -143.531946
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -24.738
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -22.441
tors. eta vs tors. theta energy: -33.611
Dist. restrs. and SS energy: 15.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 303
Temperature: 1.150000
Total energy: -286.917680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -286.917680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.576485 (E_RNA)
where:
Base-Base interactions energy: -165.762
where: short stacking energy: -87.060
Base-Backbone interact. energy: 1.020
local terms energy: -130.834764
where:
bonds (distance) C4'-P energy: -26.786
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -35.095
flat angles P-C4'-P energy: -18.813
tors. eta vs tors. theta energy: -25.811
Dist. restrs. and SS energy: 8.659 (S_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: 303
Temperature: 1.200000
Total energy: -260.926412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -260.926412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.362651 (E_RNA)
where:
Base-Base interactions energy: -160.515
where: short stacking energy: -59.001
Base-Backbone interact. energy: -1.974
local terms energy: -111.872957
where:
bonds (distance) C4'-P energy: -31.023
bonds (distance) P-C4' energy: -27.031
flat angles C4'-P-C4' energy: -29.139
flat angles P-C4'-P energy: -15.670
tors. eta vs tors. theta energy: -9.009
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: 8, replica: 3
=====================================
Write number: 303
Temperature: 1.250000
Total energy: -197.766776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.766776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.849491 (E_RNA)
where:
Base-Base interactions energy: -92.947
where: short stacking energy: -45.120
Base-Backbone interact. energy: -0.436
local terms energy: -116.611720
where:
bonds (distance) C4'-P energy: -33.685
bonds (distance) P-C4' energy: -36.254
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -14.203
tors. eta vs tors. theta energy: -3.726
Dist. restrs. and SS energy: 12.083 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.145 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 303
Temperature: 1.300000
Total energy: -222.963932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.963932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.689737 (E_RNA)
where:
Base-Base interactions energy: -123.432
where: short stacking energy: -73.450
Base-Backbone interact. energy: -0.200
local terms energy: -114.058482
where:
bonds (distance) C4'-P energy: -23.195
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -30.887
flat angles P-C4'-P energy: -12.997
tors. eta vs tors. theta energy: -18.929
Dist. restrs. and SS energy: 14.726 (S_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: 303
Temperature: 1.350000
Total energy: -141.031955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.031955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.591610 (E_RNA)
where:
Base-Base interactions energy: -66.446
where: short stacking energy: -46.511
Base-Backbone interact. energy: -0.828
local terms energy: -89.317253
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -30.727
flat angles C4'-P-C4' energy: -14.922
flat angles P-C4'-P energy: -11.066
tors. eta vs tors. theta energy: -1.137
Dist. restrs. and SS energy: 15.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 304
Temperature: 0.900000
Total energy: -524.226258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.226258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.675101 (E_RNA)
where:
Base-Base interactions energy: -363.225
where: short stacking energy: -148.609
Base-Backbone interact. energy: -0.151
local terms energy: -172.299033
where:
bonds (distance) C4'-P energy: -30.707
bonds (distance) P-C4' energy: -35.959
flat angles C4'-P-C4' energy: -38.468
flat angles P-C4'-P energy: -20.233
tors. eta vs tors. theta energy: -46.933
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: 1
=====================================
Write number: 304
Temperature: 0.950000
Total energy: -513.716498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.716498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.685131 (E_RNA)
where:
Base-Base interactions energy: -372.522
where: short stacking energy: -150.658
Base-Backbone interact. energy: -1.197
local terms energy: -152.965843
where:
bonds (distance) C4'-P energy: -26.060
bonds (distance) P-C4' energy: -31.401
flat angles C4'-P-C4' energy: -31.810
flat angles P-C4'-P energy: -17.000
tors. eta vs tors. theta energy: -46.694
Dist. restrs. and SS energy: 12.969 (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: 10
=====================================
Write number: 304
Temperature: 1.000000
Total energy: -482.284142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.284142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.736896 (E_RNA)
where:
Base-Base interactions energy: -347.718
where: short stacking energy: -137.256
Base-Backbone interact. energy: -1.296
local terms energy: -147.723375
where:
bonds (distance) C4'-P energy: -29.647
bonds (distance) P-C4' energy: -29.978
flat angles C4'-P-C4' energy: -33.601
flat angles P-C4'-P energy: -16.073
tors. eta vs tors. theta energy: -38.425
Dist. restrs. and SS energy: 14.453 (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: 4
=====================================
Write number: 304
Temperature: 1.050000
Total energy: -505.843509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.843509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.202758 (E_RNA)
where:
Base-Base interactions energy: -356.885
where: short stacking energy: -134.362
Base-Backbone interact. energy: -1.700
local terms energy: -168.617694
where:
bonds (distance) C4'-P energy: -33.286
bonds (distance) P-C4' energy: -30.535
flat angles C4'-P-C4' energy: -36.211
flat angles P-C4'-P energy: -22.640
tors. eta vs tors. theta energy: -45.946
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: 5, replica: 8
=====================================
Write number: 304
Temperature: 1.100000
Total energy: -411.893550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.893550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.594215 (E_RNA)
where:
Base-Base interactions energy: -287.587
where: short stacking energy: -110.192
Base-Backbone interact. energy: 1.365
local terms energy: -139.778334
where:
bonds (distance) C4'-P energy: -32.272
bonds (distance) P-C4' energy: -27.081
flat angles C4'-P-C4' energy: -33.400
flat angles P-C4'-P energy: -19.434
tors. eta vs tors. theta energy: -27.591
Dist. restrs. and SS energy: 13.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 304
Temperature: 1.150000
Total energy: -285.913553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.913553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.127832 (E_RNA)
where:
Base-Base interactions energy: -162.546
where: short stacking energy: -87.318
Base-Backbone interact. energy: -0.332
local terms energy: -133.249346
where:
bonds (distance) C4'-P energy: -30.816
bonds (distance) P-C4' energy: -31.819
flat angles C4'-P-C4' energy: -23.834
flat angles P-C4'-P energy: -26.169
tors. eta vs tors. theta energy: -20.612
Dist. restrs. and SS energy: 10.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 304
Temperature: 1.200000
Total energy: -255.395551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -255.395551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.272136 (E_RNA)
where:
Base-Base interactions energy: -172.767
where: short stacking energy: -75.062
Base-Backbone interact. energy: -1.141
local terms energy: -95.364682
where:
bonds (distance) C4'-P energy: -25.257
bonds (distance) P-C4' energy: -34.207
flat angles C4'-P-C4' energy: -25.413
flat angles P-C4'-P energy: -7.588
tors. eta vs tors. theta energy: -2.899
Dist. restrs. and SS energy: 13.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 304
Temperature: 1.250000
Total energy: -169.688257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.688257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.300604 (E_RNA)
where:
Base-Base interactions energy: -68.359
where: short stacking energy: -44.624
Base-Backbone interact. energy: -0.423
local terms energy: -113.519484
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -34.644
flat angles C4'-P-C4' energy: -25.899
flat angles P-C4'-P energy: -25.522
tors. eta vs tors. theta energy: 1.340
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: 9, replica: 2
=====================================
Write number: 304
Temperature: 1.300000
Total energy: -224.044547 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.044547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.510318 (E_RNA)
where:
Base-Base interactions energy: -131.922
where: short stacking energy: -52.237
Base-Backbone interact. energy: -0.584
local terms energy: -105.003994
where:
bonds (distance) C4'-P energy: -29.280
bonds (distance) P-C4' energy: -31.190
flat angles C4'-P-C4' energy: -26.856
flat angles P-C4'-P energy: -11.376
tors. eta vs tors. theta energy: -6.302
Dist. restrs. and SS energy: 13.466 (S_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: 304
Temperature: 1.350000
Total energy: -135.723512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.723512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.908354 (E_RNA)
where:
Base-Base interactions energy: -80.033
where: short stacking energy: -41.909
Base-Backbone interact. energy: -0.869
local terms energy: -76.006473
where:
bonds (distance) C4'-P energy: -27.836
bonds (distance) P-C4' energy: -29.639
flat angles C4'-P-C4' energy: -19.896
flat angles P-C4'-P energy: -2.218
tors. eta vs tors. theta energy: 3.582
Dist. restrs. and SS energy: 21.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 305
Temperature: 0.900000
Total energy: -531.089133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.089133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.714649 (E_RNA)
where:
Base-Base interactions energy: -374.426
where: short stacking energy: -150.120
Base-Backbone interact. energy: -0.799
local terms energy: -166.489719
where:
bonds (distance) C4'-P energy: -29.979
bonds (distance) P-C4' energy: -35.212
flat angles C4'-P-C4' energy: -35.384
flat angles P-C4'-P energy: -17.500
tors. eta vs tors. theta energy: -48.416
Dist. restrs. and SS energy: 10.626 (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: 305
Temperature: 0.950000
Total energy: -526.786527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.786527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.381956 (E_RNA)
where:
Base-Base interactions energy: -371.910
where: short stacking energy: -161.863
Base-Backbone interact. energy: -1.510
local terms energy: -165.961800
where:
bonds (distance) C4'-P energy: -34.205
bonds (distance) P-C4' energy: -33.240
flat angles C4'-P-C4' energy: -34.683
flat angles P-C4'-P energy: -16.893
tors. eta vs tors. theta energy: -46.941
Dist. restrs. and SS energy: 12.595 (S_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: 305
Temperature: 1.000000
Total energy: -477.274035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.274035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.219379 (E_RNA)
where:
Base-Base interactions energy: -337.174
where: short stacking energy: -130.434
Base-Backbone interact. energy: -1.808
local terms energy: -157.457278
where:
bonds (distance) C4'-P energy: -35.477
bonds (distance) P-C4' energy: -33.931
flat angles C4'-P-C4' energy: -29.207
flat angles P-C4'-P energy: -19.087
tors. eta vs tors. theta energy: -39.755
Dist. restrs. and SS energy: 18.945 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.220 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 305
Temperature: 1.050000
Total energy: -481.499810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.499810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.449896 (E_RNA)
where:
Base-Base interactions energy: -339.122
where: short stacking energy: -143.076
Base-Backbone interact. energy: 1.008
local terms energy: -158.463285
where:
bonds (distance) C4'-P energy: -32.343
bonds (distance) P-C4' energy: -32.962
flat angles C4'-P-C4' energy: -25.710
flat angles P-C4'-P energy: -22.854
tors. eta vs tors. theta energy: -44.594
Dist. restrs. and SS energy: 14.950 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 305
Temperature: 1.100000
Total energy: -425.606668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.606668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.634787 (E_RNA)
where:
Base-Base interactions energy: -284.151
where: short stacking energy: -119.431
Base-Backbone interact. energy: -0.562
local terms energy: -156.921971
where:
bonds (distance) C4'-P energy: -36.144
bonds (distance) P-C4' energy: -36.690
flat angles C4'-P-C4' energy: -28.023
flat angles P-C4'-P energy: -20.770
tors. eta vs tors. theta energy: -35.296
Dist. restrs. and SS energy: 16.028 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 6
=====================================
Write number: 305
Temperature: 1.150000
Total energy: -273.557878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.557878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.623576 (E_RNA)
where:
Base-Base interactions energy: -193.259
where: short stacking energy: -82.204
Base-Backbone interact. energy: 1.005
local terms energy: -119.370250
where:
bonds (distance) C4'-P energy: -27.722
bonds (distance) P-C4' energy: -32.222
flat angles C4'-P-C4' energy: -27.127
flat angles P-C4'-P energy: -17.769
tors. eta vs tors. theta energy: -14.529
Dist. restrs. and SS energy: 38.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 305
Temperature: 1.200000
Total energy: -235.129991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.129991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.429099 (E_RNA)
where:
Base-Base interactions energy: -140.311
where: short stacking energy: -66.118
Base-Backbone interact. energy: 1.417
local terms energy: -119.534711
where:
bonds (distance) C4'-P energy: -22.143
bonds (distance) P-C4' energy: -32.274
flat angles C4'-P-C4' energy: -30.112
flat angles P-C4'-P energy: -21.357
tors. eta vs tors. theta energy: -13.648
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: 8, replica: 2
=====================================
Write number: 305
Temperature: 1.250000
Total energy: -246.740396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.740396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.660419 (E_RNA)
where:
Base-Base interactions energy: -158.925
where: short stacking energy: -88.225
Base-Backbone interact. energy: 3.855
local terms energy: -103.590321
where:
bonds (distance) C4'-P energy: -18.097
bonds (distance) P-C4' energy: -24.409
flat angles C4'-P-C4' energy: -20.600
flat angles P-C4'-P energy: -23.597
tors. eta vs tors. theta energy: -16.888
Dist. restrs. and SS energy: 11.920 (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: 3
=====================================
Write number: 305
Temperature: 1.300000
Total energy: -163.512157 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.512157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.170061 (E_RNA)
where:
Base-Base interactions energy: -73.106
where: short stacking energy: -49.101
Base-Backbone interact. energy: 0.651
local terms energy: -101.715184
where:
bonds (distance) C4'-P energy: -25.533
bonds (distance) P-C4' energy: -37.581
flat angles C4'-P-C4' energy: -19.355
flat angles P-C4'-P energy: -20.951
tors. eta vs tors. theta energy: 1.704
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: 10, replica: 7
=====================================
Write number: 305
Temperature: 1.350000
Total energy: -144.370838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.370838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.302303 (E_RNA)
where:
Base-Base interactions energy: -68.786
where: short stacking energy: -34.219
Base-Backbone interact. energy: -0.933
local terms energy: -90.583095
where:
bonds (distance) C4'-P energy: -20.496
bonds (distance) P-C4' energy: -31.929
flat angles C4'-P-C4' energy: -28.289
flat angles P-C4'-P energy: -15.860
tors. eta vs tors. theta energy: 5.991
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 306
Temperature: 0.900000
Total energy: -549.673668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.673668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.193534 (E_RNA)
where:
Base-Base interactions energy: -377.816
where: short stacking energy: -158.833
Base-Backbone interact. energy: -0.578
local terms energy: -180.799388
where:
bonds (distance) C4'-P energy: -36.441
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -36.269
flat angles P-C4'-P energy: -23.636
tors. eta vs tors. theta energy: -51.239
Dist. restrs. and SS energy: 9.520 (S_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: 306
Temperature: 0.950000
Total energy: -523.823663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.823663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.372581 (E_RNA)
where:
Base-Base interactions energy: -375.370
where: short stacking energy: -149.084
Base-Backbone interact. energy: 0.748
local terms energy: -163.803691
where:
bonds (distance) C4'-P energy: -31.594
bonds (distance) P-C4' energy: -35.909
flat angles C4'-P-C4' energy: -34.001
flat angles P-C4'-P energy: -16.750
tors. eta vs tors. theta energy: -45.550
Dist. restrs. and SS energy: 14.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 306
Temperature: 1.000000
Total energy: -483.695895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.695895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.915096 (E_RNA)
where:
Base-Base interactions energy: -340.971
where: short stacking energy: -130.441
Base-Backbone interact. energy: 0.728
local terms energy: -163.783529
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -34.597
flat angles P-C4'-P energy: -30.579
tors. eta vs tors. theta energy: -39.179
Dist. restrs. and SS energy: 20.219 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 306
Temperature: 1.050000
Total energy: -452.676730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.676730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.881814 (E_RNA)
where:
Base-Base interactions energy: -321.401
where: short stacking energy: -132.531
Base-Backbone interact. energy: -2.029
local terms energy: -146.367433
where:
bonds (distance) C4'-P energy: -23.452
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -34.213
flat angles P-C4'-P energy: -17.525
tors. eta vs tors. theta energy: -43.967
Dist. restrs. and SS energy: 15.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.915 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 306
Temperature: 1.100000
Total energy: -424.697164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.697164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.016091 (E_RNA)
where:
Base-Base interactions energy: -291.015
where: short stacking energy: -128.186
Base-Backbone interact. energy: 2.592
local terms energy: -151.593189
where:
bonds (distance) C4'-P energy: -29.236
bonds (distance) P-C4' energy: -28.652
flat angles C4'-P-C4' energy: -37.066
flat angles P-C4'-P energy: -18.136
tors. eta vs tors. theta energy: -38.504
Dist. restrs. and SS energy: 15.319 (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: 6
=====================================
Write number: 306
Temperature: 1.150000
Total energy: -268.992869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.992869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.731598 (E_RNA)
where:
Base-Base interactions energy: -172.979
where: short stacking energy: -71.252
Base-Backbone interact. energy: -1.215
local terms energy: -106.538254
where:
bonds (distance) C4'-P energy: -27.057
bonds (distance) P-C4' energy: -29.852
flat angles C4'-P-C4' energy: -24.108
flat angles P-C4'-P energy: -21.499
tors. eta vs tors. theta energy: -4.022
Dist. restrs. and SS energy: 11.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 306
Temperature: 1.200000
Total energy: -241.218351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -241.218351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.752807 (E_RNA)
where:
Base-Base interactions energy: -138.824
where: short stacking energy: -65.911
Base-Backbone interact. energy: -0.209
local terms energy: -113.720446
where:
bonds (distance) C4'-P energy: -19.314
bonds (distance) P-C4' energy: -32.514
flat angles C4'-P-C4' energy: -25.686
flat angles P-C4'-P energy: -18.088
tors. eta vs tors. theta energy: -18.118
Dist. restrs. and SS energy: 11.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 306
Temperature: 1.250000
Total energy: -198.649240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.649240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -216.536613 (E_RNA)
where:
Base-Base interactions energy: -101.956
where: short stacking energy: -52.958
Base-Backbone interact. energy: 0.692
local terms energy: -115.273059
where:
bonds (distance) C4'-P energy: -30.460
bonds (distance) P-C4' energy: -33.939
flat angles C4'-P-C4' energy: -27.332
flat angles P-C4'-P energy: -16.078
tors. eta vs tors. theta energy: -7.464
Dist. restrs. and SS energy: 17.887 (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: 7
=====================================
Write number: 306
Temperature: 1.300000
Total energy: -138.528311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.528311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.244253 (E_RNA)
where:
Base-Base interactions energy: -61.086
where: short stacking energy: -36.605
Base-Backbone interact. energy: -0.772
local terms energy: -89.386287
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -27.964
flat angles C4'-P-C4' energy: -26.076
flat angles P-C4'-P energy: -14.711
tors. eta vs tors. theta energy: 7.380
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: 10, replica: 3
=====================================
Write number: 306
Temperature: 1.350000
Total energy: -156.022778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.022778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.523216 (E_RNA)
where:
Base-Base interactions energy: -69.858
where: short stacking energy: -51.405
Base-Backbone interact. energy: 2.184
local terms energy: -102.532696
where:
bonds (distance) C4'-P energy: -25.105
bonds (distance) P-C4' energy: -27.568
flat angles C4'-P-C4' energy: -24.622
flat angles P-C4'-P energy: -17.970
tors. eta vs tors. theta energy: -7.269
Dist. restrs. and SS energy: 13.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 307
Temperature: 0.900000
Total energy: -541.723259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.723259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.522683 (E_RNA)
where:
Base-Base interactions energy: -383.861
where: short stacking energy: -151.963
Base-Backbone interact. energy: -0.711
local terms energy: -167.950809
where:
bonds (distance) C4'-P energy: -28.797
bonds (distance) P-C4' energy: -34.773
flat angles C4'-P-C4' energy: -38.219
flat angles P-C4'-P energy: -16.963
tors. eta vs tors. theta energy: -49.199
Dist. restrs. and SS energy: 10.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 307
Temperature: 0.950000
Total energy: -506.210102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.210102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.764218 (E_RNA)
where:
Base-Base interactions energy: -359.129
where: short stacking energy: -135.760
Base-Backbone interact. energy: -0.334
local terms energy: -158.301296
where:
bonds (distance) C4'-P energy: -24.284
bonds (distance) P-C4' energy: -34.291
flat angles C4'-P-C4' energy: -32.349
flat angles P-C4'-P energy: -26.613
tors. eta vs tors. theta energy: -40.764
Dist. restrs. and SS energy: 11.554 (S_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: 307
Temperature: 1.000000
Total energy: -475.703206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.703206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.853200 (E_RNA)
where:
Base-Base interactions energy: -344.379
where: short stacking energy: -133.217
Base-Backbone interact. energy: -0.517
local terms energy: -151.956325
where:
bonds (distance) C4'-P energy: -22.644
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -33.470
flat angles P-C4'-P energy: -23.621
tors. eta vs tors. theta energy: -40.053
Dist. restrs. and SS energy: 21.150 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 307
Temperature: 1.050000
Total energy: -464.835566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.835566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.410494 (E_RNA)
where:
Base-Base interactions energy: -331.877
where: short stacking energy: -123.648
Base-Backbone interact. energy: -0.804
local terms energy: -147.734928
where:
bonds (distance) C4'-P energy: -26.489
bonds (distance) P-C4' energy: -32.766
flat angles C4'-P-C4' energy: -31.087
flat angles P-C4'-P energy: -20.177
tors. eta vs tors. theta energy: -37.216
Dist. restrs. and SS energy: 14.575 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 307
Temperature: 1.100000
Total energy: -375.214603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.214603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.623016 (E_RNA)
where:
Base-Base interactions energy: -256.755
where: short stacking energy: -107.451
Base-Backbone interact. energy: 3.080
local terms energy: -139.948089
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -29.308
flat angles C4'-P-C4' energy: -32.022
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -33.695
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: 6, replica: 6
=====================================
Write number: 307
Temperature: 1.150000
Total energy: -281.775172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.775172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.150189 (E_RNA)
where:
Base-Base interactions energy: -182.085
where: short stacking energy: -64.355
Base-Backbone interact. energy: 1.152
local terms energy: -118.216484
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -30.338
flat angles C4'-P-C4' energy: -29.773
flat angles P-C4'-P energy: -23.149
tors. eta vs tors. theta energy: -6.293
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: 7, replica: 5
=====================================
Write number: 307
Temperature: 1.200000
Total energy: -261.688430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.688430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.170044 (E_RNA)
where:
Base-Base interactions energy: -157.287
where: short stacking energy: -83.180
Base-Backbone interact. energy: -0.227
local terms energy: -119.656738
where:
bonds (distance) C4'-P energy: -27.134
bonds (distance) P-C4' energy: -25.447
flat angles C4'-P-C4' energy: -31.607
flat angles P-C4'-P energy: -21.333
tors. eta vs tors. theta energy: -14.136
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: 8, replica: 2
=====================================
Write number: 307
Temperature: 1.250000
Total energy: -189.142514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.142514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.238556 (E_RNA)
where:
Base-Base interactions energy: -94.806
where: short stacking energy: -52.965
Base-Backbone interact. energy: -0.470
local terms energy: -115.961808
where:
bonds (distance) C4'-P energy: -28.741
bonds (distance) P-C4' energy: -35.130
flat angles C4'-P-C4' energy: -25.753
flat angles P-C4'-P energy: -22.089
tors. eta vs tors. theta energy: -4.248
Dist. restrs. and SS energy: 22.096 (S_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: 307
Temperature: 1.300000
Total energy: -140.980233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.980233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.903258 (E_RNA)
where:
Base-Base interactions energy: -71.873
where: short stacking energy: -36.670
Base-Backbone interact. energy: -1.181
local terms energy: -78.848689
where:
bonds (distance) C4'-P energy: -15.179
bonds (distance) P-C4' energy: -35.674
flat angles C4'-P-C4' energy: -28.379
flat angles P-C4'-P energy: -9.701
tors. eta vs tors. theta energy: 10.084
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: 10, replica: 3
=====================================
Write number: 307
Temperature: 1.350000
Total energy: -134.297196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.297196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.373124 (E_RNA)
where:
Base-Base interactions energy: -59.581
where: short stacking energy: -36.703
Base-Backbone interact. energy: -1.892
local terms energy: -87.900122
where:
bonds (distance) C4'-P energy: -21.653
bonds (distance) P-C4' energy: -27.189
flat angles C4'-P-C4' energy: -21.544
flat angles P-C4'-P energy: -16.585
tors. eta vs tors. theta energy: -0.929
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 308
Temperature: 0.900000
Total energy: -514.755992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.755992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.425434 (E_RNA)
where:
Base-Base interactions energy: -346.987
where: short stacking energy: -138.811
Base-Backbone interact. energy: -2.175
local terms energy: -174.263109
where:
bonds (distance) C4'-P energy: -36.336
bonds (distance) P-C4' energy: -32.736
flat angles C4'-P-C4' energy: -39.460
flat angles P-C4'-P energy: -32.726
tors. eta vs tors. theta energy: -33.005
Dist. restrs. and SS energy: 8.669 (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: 9
=====================================
Write number: 308
Temperature: 0.950000
Total energy: -503.421585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.421585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.509832 (E_RNA)
where:
Base-Base interactions energy: -354.154
where: short stacking energy: -134.668
Base-Backbone interact. energy: -1.621
local terms energy: -157.735577
where:
bonds (distance) C4'-P energy: -33.396
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -33.425
flat angles P-C4'-P energy: -18.285
tors. eta vs tors. theta energy: -40.577
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: 3, replica: 10
=====================================
Write number: 308
Temperature: 1.000000
Total energy: -473.200498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.200498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.617293 (E_RNA)
where:
Base-Base interactions energy: -354.304
where: short stacking energy: -137.382
Base-Backbone interact. energy: -1.851
local terms energy: -141.461735
where:
bonds (distance) C4'-P energy: -22.770
bonds (distance) P-C4' energy: -26.308
flat angles C4'-P-C4' energy: -31.803
flat angles P-C4'-P energy: -22.220
tors. eta vs tors. theta energy: -38.360
Dist. restrs. and SS energy: 24.417 (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: 4
=====================================
Write number: 308
Temperature: 1.050000
Total energy: -465.678200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.678200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.960348 (E_RNA)
where:
Base-Base interactions energy: -325.494
where: short stacking energy: -133.143
Base-Backbone interact. energy: -1.583
local terms energy: -152.883531
where:
bonds (distance) C4'-P energy: -30.558
bonds (distance) P-C4' energy: -23.865
flat angles C4'-P-C4' energy: -26.106
flat angles P-C4'-P energy: -26.871
tors. eta vs tors. theta energy: -45.483
Dist. restrs. and SS energy: 14.282 (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: 8
=====================================
Write number: 308
Temperature: 1.100000
Total energy: -361.755920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.755920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.561309 (E_RNA)
where:
Base-Base interactions energy: -243.412
where: short stacking energy: -106.782
Base-Backbone interact. energy: 1.596
local terms energy: -135.745268
where:
bonds (distance) C4'-P energy: -30.823
bonds (distance) P-C4' energy: -28.847
flat angles C4'-P-C4' energy: -29.878
flat angles P-C4'-P energy: -15.020
tors. eta vs tors. theta energy: -31.177
Dist. restrs. and SS energy: 15.805 (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: 6
=====================================
Write number: 308
Temperature: 1.150000
Total energy: -259.656344 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.656344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.360677 (E_RNA)
where:
Base-Base interactions energy: -151.839
where: short stacking energy: -63.330
Base-Backbone interact. energy: -0.320
local terms energy: -122.202227
where:
bonds (distance) C4'-P energy: -32.615
bonds (distance) P-C4' energy: -34.323
flat angles C4'-P-C4' energy: -23.733
flat angles P-C4'-P energy: -22.805
tors. eta vs tors. theta energy: -8.727
Dist. restrs. and SS energy: 14.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 308
Temperature: 1.200000
Total energy: -254.865470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.865470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.776426 (E_RNA)
where:
Base-Base interactions energy: -160.856
where: short stacking energy: -58.177
Base-Backbone interact. energy: -0.381
local terms energy: -108.539833
where:
bonds (distance) C4'-P energy: -25.429
bonds (distance) P-C4' energy: -29.698
flat angles C4'-P-C4' energy: -31.673
flat angles P-C4'-P energy: -17.793
tors. eta vs tors. theta energy: -3.947
Dist. restrs. and SS energy: 14.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 308
Temperature: 1.250000
Total energy: -205.821828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.821828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.771443 (E_RNA)
where:
Base-Base interactions energy: -134.204
where: short stacking energy: -65.319
Base-Backbone interact. energy: -1.163
local terms energy: -89.404077
where:
bonds (distance) C4'-P energy: -24.017
bonds (distance) P-C4' energy: -29.209
flat angles C4'-P-C4' energy: -27.502
flat angles P-C4'-P energy: -4.144
tors. eta vs tors. theta energy: -4.531
Dist. restrs. and SS energy: 18.950 (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: 3
=====================================
Write number: 308
Temperature: 1.300000
Total energy: -148.917482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.917482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.630563 (E_RNA)
where:
Base-Base interactions energy: -57.082
where: short stacking energy: -31.107
Base-Backbone interact. energy: -3.194
local terms energy: -100.207129
where:
bonds (distance) C4'-P energy: -24.982
bonds (distance) P-C4' energy: -36.532
flat angles C4'-P-C4' energy: -29.041
flat angles P-C4'-P energy: -17.407
tors. eta vs tors. theta energy: 7.755
Dist. restrs. and SS energy: 9.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.853 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 308
Temperature: 1.350000
Total energy: -129.588195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.588195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.100446 (E_RNA)
where:
Base-Base interactions energy: -44.266
where: short stacking energy: -29.100
Base-Backbone interact. energy: 1.100
local terms energy: -102.935131
where:
bonds (distance) C4'-P energy: -27.103
bonds (distance) P-C4' energy: -34.946
flat angles C4'-P-C4' energy: -24.329
flat angles P-C4'-P energy: -13.926
tors. eta vs tors. theta energy: -2.630
Dist. restrs. and SS energy: 16.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 309
Temperature: 0.900000
Total energy: -511.139948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.139948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.674091 (E_RNA)
where:
Base-Base interactions energy: -355.602
where: short stacking energy: -137.526
Base-Backbone interact. energy: -1.131
local terms energy: -165.941251
where:
bonds (distance) C4'-P energy: -28.804
bonds (distance) P-C4' energy: -41.166
flat angles C4'-P-C4' energy: -33.618
flat angles P-C4'-P energy: -19.107
tors. eta vs tors. theta energy: -43.247
Dist. restrs. and SS energy: 11.534 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 309
Temperature: 0.950000
Total energy: -493.383891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.383891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.345981 (E_RNA)
where:
Base-Base interactions energy: -358.301
where: short stacking energy: -134.563
Base-Backbone interact. energy: 1.533
local terms energy: -149.578146
where:
bonds (distance) C4'-P energy: -28.103
bonds (distance) P-C4' energy: -26.249
flat angles C4'-P-C4' energy: -31.218
flat angles P-C4'-P energy: -26.385
tors. eta vs tors. theta energy: -37.622
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: 10
=====================================
Write number: 309
Temperature: 1.000000
Total energy: -465.742984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.742984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.957980 (E_RNA)
where:
Base-Base interactions energy: -334.845
where: short stacking energy: -135.424
Base-Backbone interact. energy: -0.240
local terms energy: -153.873950
where:
bonds (distance) C4'-P energy: -28.709
bonds (distance) P-C4' energy: -32.915
flat angles C4'-P-C4' energy: -35.552
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -34.506
Dist. restrs. and SS energy: 23.215 (S_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: 309
Temperature: 1.050000
Total energy: -461.830199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.830199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.782445 (E_RNA)
where:
Base-Base interactions energy: -320.471
where: short stacking energy: -139.818
Base-Backbone interact. energy: -0.219
local terms energy: -152.092058
where:
bonds (distance) C4'-P energy: -31.834
bonds (distance) P-C4' energy: -32.909
flat angles C4'-P-C4' energy: -28.458
flat angles P-C4'-P energy: -21.063
tors. eta vs tors. theta energy: -37.828
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: 5, replica: 8
=====================================
Write number: 309
Temperature: 1.100000
Total energy: -382.573170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.573170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.993414 (E_RNA)
where:
Base-Base interactions energy: -266.202
where: short stacking energy: -104.409
Base-Backbone interact. energy: -1.154
local terms energy: -130.638224
where:
bonds (distance) C4'-P energy: -22.912
bonds (distance) P-C4' energy: -32.632
flat angles C4'-P-C4' energy: -29.913
flat angles P-C4'-P energy: -20.357
tors. eta vs tors. theta energy: -24.823
Dist. restrs. and SS energy: 15.420 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 309
Temperature: 1.150000
Total energy: -363.871360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.871360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.618999 (E_RNA)
where:
Base-Base interactions energy: -241.658
where: short stacking energy: -100.437
Base-Backbone interact. energy: -0.393
local terms energy: -134.567115
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -32.267
flat angles P-C4'-P energy: -20.382
tors. eta vs tors. theta energy: -26.458
Dist. restrs. and SS energy: 12.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 309
Temperature: 1.200000
Total energy: -291.090310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.090310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -305.861101 (E_RNA)
where:
Base-Base interactions energy: -195.102
where: short stacking energy: -93.271
Base-Backbone interact. energy: 0.434
local terms energy: -111.193735
where:
bonds (distance) C4'-P energy: -30.589
bonds (distance) P-C4' energy: -27.313
flat angles C4'-P-C4' energy: -24.488
flat angles P-C4'-P energy: -11.068
tors. eta vs tors. theta energy: -17.736
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: 8, replica: 2
=====================================
Write number: 309
Temperature: 1.250000
Total energy: -209.650972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.650972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.681195 (E_RNA)
where:
Base-Base interactions energy: -105.097
where: short stacking energy: -53.731
Base-Backbone interact. energy: -0.855
local terms energy: -120.729144
where:
bonds (distance) C4'-P energy: -31.878
bonds (distance) P-C4' energy: -34.184
flat angles C4'-P-C4' energy: -25.603
flat angles P-C4'-P energy: -26.766
tors. eta vs tors. theta energy: -2.298
Dist. restrs. and SS energy: 17.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 309
Temperature: 1.300000
Total energy: -131.086495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.086495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.080350 (E_RNA)
where:
Base-Base interactions energy: -78.532
where: short stacking energy: -48.766
Base-Backbone interact. energy: -0.734
local terms energy: -85.034244
where:
bonds (distance) C4'-P energy: -18.573
bonds (distance) P-C4' energy: -21.819
flat angles C4'-P-C4' energy: -25.452
flat angles P-C4'-P energy: -15.468
tors. eta vs tors. theta energy: -3.722
Dist. restrs. and SS energy: 32.994 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 309
Temperature: 1.350000
Total energy: -135.958115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.958115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.470001 (E_RNA)
where:
Base-Base interactions energy: -59.885
where: short stacking energy: -37.715
Base-Backbone interact. energy: -0.525
local terms energy: -93.059707
where:
bonds (distance) C4'-P energy: -31.277
bonds (distance) P-C4' energy: -27.883
flat angles C4'-P-C4' energy: -18.754
flat angles P-C4'-P energy: -20.787
tors. eta vs tors. theta energy: 5.641
Dist. restrs. and SS energy: 17.512 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 310
Temperature: 0.900000
Total energy: -539.707123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.707123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.177553 (E_RNA)
where:
Base-Base interactions energy: -379.112
where: short stacking energy: -155.896
Base-Backbone interact. energy: -1.507
local terms energy: -171.559190
where:
bonds (distance) C4'-P energy: -31.896
bonds (distance) P-C4' energy: -34.568
flat angles C4'-P-C4' energy: -33.873
flat angles P-C4'-P energy: -27.781
tors. eta vs tors. theta energy: -43.441
Dist. restrs. and SS energy: 12.470 (S_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: 310
Temperature: 0.950000
Total energy: -500.526361 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.526361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.151680 (E_RNA)
where:
Base-Base interactions energy: -356.494
where: short stacking energy: -140.509
Base-Backbone interact. energy: -0.048
local terms energy: -157.610174
where:
bonds (distance) C4'-P energy: -31.811
bonds (distance) P-C4' energy: -33.311
flat angles C4'-P-C4' energy: -29.559
flat angles P-C4'-P energy: -20.968
tors. eta vs tors. theta energy: -41.961
Dist. restrs. and SS energy: 13.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 310
Temperature: 1.000000
Total energy: -468.251968 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.251968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.464136 (E_RNA)
where:
Base-Base interactions energy: -327.664
where: short stacking energy: -128.338
Base-Backbone interact. energy: -0.652
local terms energy: -152.381377
where:
bonds (distance) C4'-P energy: -34.734
bonds (distance) P-C4' energy: -28.559
flat angles C4'-P-C4' energy: -35.758
flat angles P-C4'-P energy: -17.082
tors. eta vs tors. theta energy: -36.248
Dist. restrs. and SS energy: 12.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.233 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 310
Temperature: 1.050000
Total energy: -451.996092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.996092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.328644 (E_RNA)
where:
Base-Base interactions energy: -317.007
where: short stacking energy: -136.304
Base-Backbone interact. energy: 0.884
local terms energy: -157.206362
where:
bonds (distance) C4'-P energy: -27.247
bonds (distance) P-C4' energy: -35.664
flat angles C4'-P-C4' energy: -38.120
flat angles P-C4'-P energy: -20.366
tors. eta vs tors. theta energy: -35.810
Dist. restrs. and SS energy: 21.333 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 310
Temperature: 1.100000
Total energy: -406.221081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.221081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.256885 (E_RNA)
where:
Base-Base interactions energy: -273.792
where: short stacking energy: -113.251
Base-Backbone interact. energy: -0.336
local terms energy: -147.128468
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -35.983
flat angles P-C4'-P energy: -19.664
tors. eta vs tors. theta energy: -36.615
Dist. restrs. and SS energy: 15.036 (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: 310
Temperature: 1.150000
Total energy: -354.317905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.317905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.471126 (E_RNA)
where:
Base-Base interactions energy: -231.811
where: short stacking energy: -105.344
Base-Backbone interact. energy: 0.186
local terms energy: -133.846455
where:
bonds (distance) C4'-P energy: -19.092
bonds (distance) P-C4' energy: -32.395
flat angles C4'-P-C4' energy: -36.577
flat angles P-C4'-P energy: -18.271
tors. eta vs tors. theta energy: -27.511
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: 7, replica: 2
=====================================
Write number: 310
Temperature: 1.200000
Total energy: -247.922717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.922717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.933625 (E_RNA)
where:
Base-Base interactions energy: -151.344
where: short stacking energy: -65.764
Base-Backbone interact. energy: -2.273
local terms energy: -106.316972
where:
bonds (distance) C4'-P energy: -20.591
bonds (distance) P-C4' energy: -36.102
flat angles C4'-P-C4' energy: -28.389
flat angles P-C4'-P energy: -7.733
tors. eta vs tors. theta energy: -13.501
Dist. restrs. and SS energy: 12.011 (S_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: 310
Temperature: 1.250000
Total energy: -172.632619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.632619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.090161 (E_RNA)
where:
Base-Base interactions energy: -85.072
where: short stacking energy: -34.784
Base-Backbone interact. energy: -1.439
local terms energy: -98.578990
where:
bonds (distance) C4'-P energy: -30.342
bonds (distance) P-C4' energy: -22.192
flat angles C4'-P-C4' energy: -31.882
flat angles P-C4'-P energy: -19.675
tors. eta vs tors. theta energy: 5.511
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: 9, replica: 7
=====================================
Write number: 310
Temperature: 1.300000
Total energy: -139.387908 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.387908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.525082 (E_RNA)
where:
Base-Base interactions energy: -49.305
where: short stacking energy: -37.880
Base-Backbone interact. energy: -0.399
local terms energy: -99.820783
where:
bonds (distance) C4'-P energy: -28.266
bonds (distance) P-C4' energy: -36.665
flat angles C4'-P-C4' energy: -27.760
flat angles P-C4'-P energy: -9.888
tors. eta vs tors. theta energy: 2.758
Dist. restrs. and SS energy: 10.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 310
Temperature: 1.350000
Total energy: -134.570736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.570736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.811691 (E_RNA)
where:
Base-Base interactions energy: -55.149
where: short stacking energy: -44.283
Base-Backbone interact. energy: -0.490
local terms energy: -94.173152
where:
bonds (distance) C4'-P energy: -30.959
bonds (distance) P-C4' energy: -23.457
flat angles C4'-P-C4' energy: -17.369
flat angles P-C4'-P energy: -16.616
tors. eta vs tors. theta energy: -5.772
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 311
Temperature: 0.900000
Total energy: -536.937240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.937240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.784296 (E_RNA)
where:
Base-Base interactions energy: -375.821
where: short stacking energy: -149.066
Base-Backbone interact. energy: -0.740
local terms energy: -173.343802
where:
bonds (distance) C4'-P energy: -33.975
bonds (distance) P-C4' energy: -33.024
flat angles C4'-P-C4' energy: -33.942
flat angles P-C4'-P energy: -28.769
tors. eta vs tors. theta energy: -43.635
Dist. restrs. and SS energy: 12.847 (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: 9
=====================================
Write number: 311
Temperature: 0.950000
Total energy: -510.971004 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.971004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.057700 (E_RNA)
where:
Base-Base interactions energy: -361.180
where: short stacking energy: -153.238
Base-Backbone interact. energy: -1.479
local terms energy: -161.398559
where:
bonds (distance) C4'-P energy: -30.738
bonds (distance) P-C4' energy: -32.791
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -16.457
tors. eta vs tors. theta energy: -47.074
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: 3, replica: 4
=====================================
Write number: 311
Temperature: 1.000000
Total energy: -489.806954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.806954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.986050 (E_RNA)
where:
Base-Base interactions energy: -341.599
where: short stacking energy: -124.142
Base-Backbone interact. energy: -1.715
local terms energy: -160.672502
where:
bonds (distance) C4'-P energy: -31.741
bonds (distance) P-C4' energy: -31.545
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -21.273
tors. eta vs tors. theta energy: -46.106
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: 4, replica: 10
=====================================
Write number: 311
Temperature: 1.050000
Total energy: -443.028506 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.028506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -464.851169 (E_RNA)
where:
Base-Base interactions energy: -300.995
where: short stacking energy: -123.363
Base-Backbone interact. energy: 0.733
local terms energy: -164.589041
where:
bonds (distance) C4'-P energy: -29.680
bonds (distance) P-C4' energy: -31.868
flat angles C4'-P-C4' energy: -33.347
flat angles P-C4'-P energy: -31.053
tors. eta vs tors. theta energy: -38.641
Dist. restrs. and SS energy: 21.823 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 311
Temperature: 1.100000
Total energy: -390.342876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.342876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.108806 (E_RNA)
where:
Base-Base interactions energy: -267.305
where: short stacking energy: -119.293
Base-Backbone interact. energy: -2.105
local terms energy: -136.698665
where:
bonds (distance) C4'-P energy: -19.637
bonds (distance) P-C4' energy: -35.232
flat angles C4'-P-C4' energy: -27.186
flat angles P-C4'-P energy: -21.055
tors. eta vs tors. theta energy: -33.589
Dist. restrs. and SS energy: 15.766 (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: 311
Temperature: 1.150000
Total energy: -340.264689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.732528 (E_RNA)
where:
Base-Base interactions energy: -216.369
where: short stacking energy: -110.246
Base-Backbone interact. energy: -0.588
local terms energy: -133.775514
where:
bonds (distance) C4'-P energy: -30.817
bonds (distance) P-C4' energy: -23.145
flat angles C4'-P-C4' energy: -32.917
flat angles P-C4'-P energy: -21.061
tors. eta vs tors. theta energy: -25.835
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: 7, replica: 2
=====================================
Write number: 311
Temperature: 1.200000
Total energy: -236.948454 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.948454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.588039 (E_RNA)
where:
Base-Base interactions energy: -143.152
where: short stacking energy: -62.489
Base-Backbone interact. energy: 1.278
local terms energy: -107.713983
where:
bonds (distance) C4'-P energy: -25.926
bonds (distance) P-C4' energy: -31.079
flat angles C4'-P-C4' energy: -33.136
flat angles P-C4'-P energy: -13.723
tors. eta vs tors. theta energy: -3.850
Dist. restrs. and SS energy: 12.640 (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: 7
=====================================
Write number: 311
Temperature: 1.250000
Total energy: -151.662833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.662833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.305436 (E_RNA)
where:
Base-Base interactions energy: -74.088
where: short stacking energy: -42.228
Base-Backbone interact. energy: 0.587
local terms energy: -88.829402
where:
bonds (distance) C4'-P energy: -22.759
bonds (distance) P-C4' energy: -27.338
flat angles C4'-P-C4' energy: -26.110
flat angles P-C4'-P energy: -22.627
tors. eta vs tors. theta energy: 10.005
Dist. restrs. and SS energy: 9.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 311
Temperature: 1.300000
Total energy: -167.163491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.163491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.966216 (E_RNA)
where:
Base-Base interactions energy: -86.395
where: short stacking energy: -43.227
Base-Backbone interact. energy: -1.499
local terms energy: -90.071736
where:
bonds (distance) C4'-P energy: -29.093
bonds (distance) P-C4' energy: -27.410
flat angles C4'-P-C4' energy: -22.376
flat angles P-C4'-P energy: -9.659
tors. eta vs tors. theta energy: -1.535
Dist. restrs. and SS energy: 10.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 311
Temperature: 1.350000
Total energy: -149.701776 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.701776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.286864 (E_RNA)
where:
Base-Base interactions energy: -75.253
where: short stacking energy: -46.272
Base-Backbone interact. energy: -0.440
local terms energy: -87.594461
where:
bonds (distance) C4'-P energy: -20.444
bonds (distance) P-C4' energy: -31.000
flat angles C4'-P-C4' energy: -17.680
flat angles P-C4'-P energy: -22.889
tors. eta vs tors. theta energy: 4.418
Dist. restrs. and SS energy: 13.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 312
Temperature: 0.900000
Total energy: -524.536855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.536855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.375657 (E_RNA)
where:
Base-Base interactions energy: -358.216
where: short stacking energy: -142.569
Base-Backbone interact. energy: -1.239
local terms energy: -175.920868
where:
bonds (distance) C4'-P energy: -37.006
bonds (distance) P-C4' energy: -35.319
flat angles C4'-P-C4' energy: -35.685
flat angles P-C4'-P energy: -27.954
tors. eta vs tors. theta energy: -39.957
Dist. restrs. and SS energy: 10.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 312
Temperature: 0.950000
Total energy: -516.275133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.275133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.498970 (E_RNA)
where:
Base-Base interactions energy: -359.525
where: short stacking energy: -149.848
Base-Backbone interact. energy: -0.038
local terms energy: -169.935433
where:
bonds (distance) C4'-P energy: -31.250
bonds (distance) P-C4' energy: -33.107
flat angles C4'-P-C4' energy: -37.986
flat angles P-C4'-P energy: -24.286
tors. eta vs tors. theta energy: -43.306
Dist. restrs. and SS energy: 13.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 312
Temperature: 1.000000
Total energy: -456.211286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.211286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.242459 (E_RNA)
where:
Base-Base interactions energy: -314.538
where: short stacking energy: -129.664
Base-Backbone interact. energy: -1.019
local terms energy: -160.685239
where:
bonds (distance) C4'-P energy: -28.165
bonds (distance) P-C4' energy: -32.573
flat angles C4'-P-C4' energy: -35.882
flat angles P-C4'-P energy: -23.680
tors. eta vs tors. theta energy: -40.385
Dist. restrs. and SS energy: 20.031 (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: 4
=====================================
Write number: 312
Temperature: 1.050000
Total energy: -471.482438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.482438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.506575 (E_RNA)
where:
Base-Base interactions energy: -323.315
where: short stacking energy: -129.569
Base-Backbone interact. energy: -0.674
local terms energy: -160.159973
where:
bonds (distance) C4'-P energy: -29.767
bonds (distance) P-C4' energy: -37.037
flat angles C4'-P-C4' energy: -33.370
flat angles P-C4'-P energy: -17.624
tors. eta vs tors. theta energy: -42.362
Dist. restrs. and SS energy: 11.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 312
Temperature: 1.100000
Total energy: -352.665397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.665397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.459126 (E_RNA)
where:
Base-Base interactions energy: -243.075
where: short stacking energy: -90.422
Base-Backbone interact. energy: -0.727
local terms energy: -123.657122
where:
bonds (distance) C4'-P energy: -31.283
bonds (distance) P-C4' energy: -25.781
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -17.632
tors. eta vs tors. theta energy: -18.800
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: 6, replica: 5
=====================================
Write number: 312
Temperature: 1.150000
Total energy: -327.672188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.672188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.086238 (E_RNA)
where:
Base-Base interactions energy: -194.260
where: short stacking energy: -89.392
Base-Backbone interact. energy: 0.039
local terms energy: -140.864623
where:
bonds (distance) C4'-P energy: -27.176
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -36.036
flat angles P-C4'-P energy: -17.907
tors. eta vs tors. theta energy: -28.398
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: 7, replica: 2
=====================================
Write number: 312
Temperature: 1.200000
Total energy: -250.834534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.679683 (E_RNA)
where:
Base-Base interactions energy: -161.404
where: short stacking energy: -73.865
Base-Backbone interact. energy: -0.388
local terms energy: -101.887820
where:
bonds (distance) C4'-P energy: -23.827
bonds (distance) P-C4' energy: -28.496
flat angles C4'-P-C4' energy: -23.056
flat angles P-C4'-P energy: -13.573
tors. eta vs tors. theta energy: -12.936
Dist. restrs. and SS energy: 12.845 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 312
Temperature: 1.250000
Total energy: -160.108988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.108988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.511151 (E_RNA)
where:
Base-Base interactions energy: -78.184
where: short stacking energy: -29.996
Base-Backbone interact. energy: -0.007
local terms energy: -93.319577
where:
bonds (distance) C4'-P energy: -28.336
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -25.281
flat angles P-C4'-P energy: -12.205
tors. eta vs tors. theta energy: 4.854
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: 9, replica: 3
=====================================
Write number: 312
Temperature: 1.300000
Total energy: -159.975833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.975833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.253776 (E_RNA)
where:
Base-Base interactions energy: -74.796
where: short stacking energy: -44.589
Base-Backbone interact. energy: -1.718
local terms energy: -98.740396
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -34.785
flat angles C4'-P-C4' energy: -18.636
flat angles P-C4'-P energy: -20.140
tors. eta vs tors. theta energy: 1.582
Dist. restrs. and SS energy: 15.278 (S_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: 312
Temperature: 1.350000
Total energy: -160.357538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.357538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.995309 (E_RNA)
where:
Base-Base interactions energy: -61.489
where: short stacking energy: -49.246
Base-Backbone interact. energy: -0.365
local terms energy: -104.141011
where:
bonds (distance) C4'-P energy: -25.758
bonds (distance) P-C4' energy: -21.423
flat angles C4'-P-C4' energy: -28.609
flat angles P-C4'-P energy: -23.383
tors. eta vs tors. theta energy: -4.967
Dist. restrs. and SS energy: 5.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 313
Temperature: 0.900000
Total energy: -509.483068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.483068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.473728 (E_RNA)
where:
Base-Base interactions energy: -354.627
where: short stacking energy: -140.000
Base-Backbone interact. energy: -1.683
local terms energy: -167.163267
where:
bonds (distance) C4'-P energy: -29.173
bonds (distance) P-C4' energy: -35.941
flat angles C4'-P-C4' energy: -36.591
flat angles P-C4'-P energy: -23.630
tors. eta vs tors. theta energy: -41.829
Dist. restrs. and SS energy: 13.991 (S_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: -507.752238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.752238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.693226 (E_RNA)
where:
Base-Base interactions energy: -362.362
where: short stacking energy: -145.497
Base-Backbone interact. energy: -0.387
local terms energy: -156.944410
where:
bonds (distance) C4'-P energy: -27.768
bonds (distance) P-C4' energy: -35.533
flat angles C4'-P-C4' energy: -27.162
flat angles P-C4'-P energy: -21.300
tors. eta vs tors. theta energy: -45.182
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: 3, replica: 10
=====================================
Write number: 313
Temperature: 1.000000
Total energy: -461.503382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.503382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.956986 (E_RNA)
where:
Base-Base interactions energy: -320.073
where: short stacking energy: -127.387
Base-Backbone interact. energy: -1.130
local terms energy: -158.753864
where:
bonds (distance) C4'-P energy: -31.026
bonds (distance) P-C4' energy: -30.356
flat angles C4'-P-C4' energy: -32.803
flat angles P-C4'-P energy: -22.255
tors. eta vs tors. theta energy: -42.313
Dist. restrs. and SS energy: 18.454 (S_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: 313
Temperature: 1.050000
Total energy: -450.376383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.376383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.865227 (E_RNA)
where:
Base-Base interactions energy: -309.855
where: short stacking energy: -107.319
Base-Backbone interact. energy: -1.828
local terms energy: -150.331842
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -35.635
flat angles C4'-P-C4' energy: -35.967
flat angles P-C4'-P energy: -18.685
tors. eta vs tors. theta energy: -31.370
Dist. restrs. and SS energy: 11.489 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.150 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 313
Temperature: 1.100000
Total energy: -334.274095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.274095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.831213 (E_RNA)
where:
Base-Base interactions energy: -226.437
where: short stacking energy: -93.651
Base-Backbone interact. energy: -1.129
local terms energy: -121.264968
where:
bonds (distance) C4'-P energy: -28.177
bonds (distance) P-C4' energy: -34.167
flat angles C4'-P-C4' energy: -16.224
flat angles P-C4'-P energy: -21.137
tors. eta vs tors. theta energy: -21.559
Dist. restrs. and SS energy: 14.557 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 313
Temperature: 1.150000
Total energy: -357.873453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.873453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -363.375357 (E_RNA)
where:
Base-Base interactions energy: -218.634
where: short stacking energy: -107.238
Base-Backbone interact. energy: -0.587
local terms energy: -144.154186
where:
bonds (distance) C4'-P energy: -32.583
bonds (distance) P-C4' energy: -20.662
flat angles C4'-P-C4' energy: -34.690
flat angles P-C4'-P energy: -22.455
tors. eta vs tors. theta energy: -33.764
Dist. restrs. and SS energy: 5.502 (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: 2
=====================================
Write number: 313
Temperature: 1.200000
Total energy: -195.757205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.757205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.232498 (E_RNA)
where:
Base-Base interactions energy: -96.204
where: short stacking energy: -57.031
Base-Backbone interact. energy: -1.332
local terms energy: -108.696620
where:
bonds (distance) C4'-P energy: -32.847
bonds (distance) P-C4' energy: -23.743
flat angles C4'-P-C4' energy: -22.227
flat angles P-C4'-P energy: -19.295
tors. eta vs tors. theta energy: -10.584
Dist. restrs. and SS energy: 10.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 313
Temperature: 1.250000
Total energy: -182.956703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.956703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.530908 (E_RNA)
where:
Base-Base interactions energy: -84.504
where: short stacking energy: -50.740
Base-Backbone interact. energy: -0.776
local terms energy: -116.250590
where:
bonds (distance) C4'-P energy: -32.593
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -27.159
flat angles P-C4'-P energy: -22.951
tors. eta vs tors. theta energy: -3.564
Dist. restrs. and SS energy: 18.574 (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: 3
=====================================
Write number: 313
Temperature: 1.300000
Total energy: -136.222348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.222348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.307396 (E_RNA)
where:
Base-Base interactions energy: -66.233
where: short stacking energy: -35.787
Base-Backbone interact. energy: 4.264
local terms energy: -88.338053
where:
bonds (distance) C4'-P energy: -32.346
bonds (distance) P-C4' energy: -13.933
flat angles C4'-P-C4' energy: -24.999
flat angles P-C4'-P energy: -15.267
tors. eta vs tors. theta energy: -1.792
Dist. restrs. and SS energy: 14.085 (S_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: -139.282621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.282621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.900932 (E_RNA)
where:
Base-Base interactions energy: -55.697
where: short stacking energy: -39.178
Base-Backbone interact. energy: -0.299
local terms energy: -97.964080
where:
bonds (distance) C4'-P energy: -31.155
bonds (distance) P-C4' energy: -26.629
flat angles C4'-P-C4' energy: -30.586
flat angles P-C4'-P energy: -10.921
tors. eta vs tors. theta energy: 1.328
Dist. restrs. and SS energy: 14.618 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.059 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 314
Temperature: 0.900000
Total energy: -514.760790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.760790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.566782 (E_RNA)
where:
Base-Base interactions energy: -369.351
where: short stacking energy: -146.558
Base-Backbone interact. energy: -2.713
local terms energy: -153.503207
where:
bonds (distance) C4'-P energy: -27.795
bonds (distance) P-C4' energy: -30.314
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -20.706
tors. eta vs tors. theta energy: -44.926
Dist. restrs. and SS energy: 10.806 (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: 9
=====================================
Write number: 314
Temperature: 0.950000
Total energy: -511.401588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.401588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.768550 (E_RNA)
where:
Base-Base interactions energy: -361.081
where: short stacking energy: -136.910
Base-Backbone interact. energy: -1.537
local terms energy: -160.150737
where:
bonds (distance) C4'-P energy: -36.371
bonds (distance) P-C4' energy: -29.839
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -22.384
tors. eta vs tors. theta energy: -38.699
Dist. restrs. and SS energy: 11.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 314
Temperature: 1.000000
Total energy: -486.249819 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.249819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.771536 (E_RNA)
where:
Base-Base interactions energy: -338.801
where: short stacking energy: -140.472
Base-Backbone interact. energy: 0.354
local terms energy: -162.635311
where:
bonds (distance) C4'-P energy: -36.173
bonds (distance) P-C4' energy: -29.174
flat angles C4'-P-C4' energy: -34.110
flat angles P-C4'-P energy: -23.109
tors. eta vs tors. theta energy: -40.069
Dist. restrs. and SS energy: 12.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.311 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 314
Temperature: 1.050000
Total energy: -428.877892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.877892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.666453 (E_RNA)
where:
Base-Base interactions energy: -304.553
where: short stacking energy: -123.246
Base-Backbone interact. energy: -2.370
local terms energy: -144.743554
where:
bonds (distance) C4'-P energy: -27.838
bonds (distance) P-C4' energy: -28.121
flat angles C4'-P-C4' energy: -35.226
flat angles P-C4'-P energy: -17.630
tors. eta vs tors. theta energy: -35.929
Dist. restrs. and SS energy: 22.789 (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: 5
=====================================
Write number: 314
Temperature: 1.100000
Total energy: -385.311806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.311806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.636641 (E_RNA)
where:
Base-Base interactions energy: -245.530
where: short stacking energy: -110.166
Base-Backbone interact. energy: -0.319
local terms energy: -147.788204
where:
bonds (distance) C4'-P energy: -38.559
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -37.328
flat angles P-C4'-P energy: -8.381
tors. eta vs tors. theta energy: -34.040
Dist. restrs. and SS energy: 8.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 314
Temperature: 1.150000
Total energy: -349.531995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.531995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.172775 (E_RNA)
where:
Base-Base interactions energy: -235.334
where: short stacking energy: -116.705
Base-Backbone interact. energy: -0.375
local terms energy: -128.463267
where:
bonds (distance) C4'-P energy: -21.404
bonds (distance) P-C4' energy: -24.374
flat angles C4'-P-C4' energy: -30.451
flat angles P-C4'-P energy: -22.996
tors. eta vs tors. theta energy: -29.238
Dist. restrs. and SS energy: 14.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 314
Temperature: 1.200000
Total energy: -168.304244 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.304244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.319729 (E_RNA)
where:
Base-Base interactions energy: -85.880
where: short stacking energy: -61.444
Base-Backbone interact. energy: -0.432
local terms energy: -107.007740
where:
bonds (distance) C4'-P energy: -25.578
bonds (distance) P-C4' energy: -29.773
flat angles C4'-P-C4' energy: -22.626
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: -16.322
Dist. restrs. and SS energy: 25.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 314
Temperature: 1.250000
Total energy: -213.791394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -213.791394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.982291 (E_RNA)
where:
Base-Base interactions energy: -113.806
where: short stacking energy: -55.634
Base-Backbone interact. energy: -0.068
local terms energy: -118.108561
where:
bonds (distance) C4'-P energy: -31.340
bonds (distance) P-C4' energy: -33.013
flat angles C4'-P-C4' energy: -28.597
flat angles P-C4'-P energy: -14.337
tors. eta vs tors. theta energy: -10.821
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: 6
=====================================
Write number: 314
Temperature: 1.300000
Total energy: -131.962656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.962656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.587020 (E_RNA)
where:
Base-Base interactions energy: -65.254
where: short stacking energy: -41.791
Base-Backbone interact. energy: 1.189
local terms energy: -82.521573
where:
bonds (distance) C4'-P energy: -15.046
bonds (distance) P-C4' energy: -26.189
flat angles C4'-P-C4' energy: -22.691
flat angles P-C4'-P energy: -20.377
tors. eta vs tors. theta energy: 1.782
Dist. restrs. and SS energy: 14.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 314
Temperature: 1.350000
Total energy: -141.399604 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.399604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.439247 (E_RNA)
where:
Base-Base interactions energy: -71.124
where: short stacking energy: -45.320
Base-Backbone interact. energy: -3.207
local terms energy: -86.108896
where:
bonds (distance) C4'-P energy: -23.572
bonds (distance) P-C4' energy: -29.826
flat angles C4'-P-C4' energy: -19.553
flat angles P-C4'-P energy: -18.627
tors. eta vs tors. theta energy: 5.468
Dist. restrs. and SS energy: 19.040 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 315
Temperature: 0.900000
Total energy: -536.744770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.744770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.683593 (E_RNA)
where:
Base-Base interactions energy: -374.910
where: short stacking energy: -142.678
Base-Backbone interact. energy: -1.647
local terms energy: -171.126686
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -33.699
flat angles C4'-P-C4' energy: -34.434
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -46.220
Dist. restrs. and SS energy: 10.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 315
Temperature: 0.950000
Total energy: -493.635878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.635878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.332034 (E_RNA)
where:
Base-Base interactions energy: -340.646
where: short stacking energy: -140.203
Base-Backbone interact. energy: 0.088
local terms energy: -162.773482
where:
bonds (distance) C4'-P energy: -31.967
bonds (distance) P-C4' energy: -33.362
flat angles C4'-P-C4' energy: -32.552
flat angles P-C4'-P energy: -20.268
tors. eta vs tors. theta energy: -44.624
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: 3, replica: 9
=====================================
Write number: 315
Temperature: 1.000000
Total energy: -509.022396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.022396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.228267 (E_RNA)
where:
Base-Base interactions energy: -360.647
where: short stacking energy: -145.266
Base-Backbone interact. energy: 0.376
local terms energy: -160.956579
where:
bonds (distance) C4'-P energy: -37.150
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -34.548
flat angles P-C4'-P energy: -17.005
tors. eta vs tors. theta energy: -42.430
Dist. restrs. and SS energy: 12.206 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 315
Temperature: 1.050000
Total energy: -437.646348 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.646348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.166006 (E_RNA)
where:
Base-Base interactions energy: -309.443
where: short stacking energy: -116.351
Base-Backbone interact. energy: -2.795
local terms energy: -145.928564
where:
bonds (distance) C4'-P energy: -37.274
bonds (distance) P-C4' energy: -23.884
flat angles C4'-P-C4' energy: -29.012
flat angles P-C4'-P energy: -20.866
tors. eta vs tors. theta energy: -34.892
Dist. restrs. and SS energy: 20.520 (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: 5
=====================================
Write number: 315
Temperature: 1.100000
Total energy: -377.727768 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.727768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.846419 (E_RNA)
where:
Base-Base interactions energy: -229.222
where: short stacking energy: -115.474
Base-Backbone interact. energy: -0.986
local terms energy: -156.637941
where:
bonds (distance) C4'-P energy: -31.502
bonds (distance) P-C4' energy: -31.719
flat angles C4'-P-C4' energy: -34.917
flat angles P-C4'-P energy: -23.062
tors. eta vs tors. theta energy: -35.438
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: 6, replica: 8
=====================================
Write number: 315
Temperature: 1.150000
Total energy: -334.714929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.714929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -352.768248 (E_RNA)
where:
Base-Base interactions energy: -214.175
where: short stacking energy: -100.826
Base-Backbone interact. energy: 0.825
local terms energy: -139.418127
where:
bonds (distance) C4'-P energy: -33.743
bonds (distance) P-C4' energy: -28.958
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -19.066
tors. eta vs tors. theta energy: -24.678
Dist. restrs. and SS energy: 18.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 315
Temperature: 1.200000
Total energy: -238.230720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.230720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.505164 (E_RNA)
where:
Base-Base interactions energy: -145.976
where: short stacking energy: -60.322
Base-Backbone interact. energy: -0.269
local terms energy: -104.259776
where:
bonds (distance) C4'-P energy: -23.560
bonds (distance) P-C4' energy: -28.538
flat angles C4'-P-C4' energy: -15.584
flat angles P-C4'-P energy: -29.263
tors. eta vs tors. theta energy: -7.315
Dist. restrs. and SS energy: 12.274 (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: 2
=====================================
Write number: 315
Temperature: 1.250000
Total energy: -216.615253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.615253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.526455 (E_RNA)
where:
Base-Base interactions energy: -117.185
where: short stacking energy: -71.359
Base-Backbone interact. energy: 0.258
local terms energy: -112.599876
where:
bonds (distance) C4'-P energy: -26.241
bonds (distance) P-C4' energy: -32.047
flat angles C4'-P-C4' energy: -32.629
flat angles P-C4'-P energy: -18.097
tors. eta vs tors. theta energy: -3.586
Dist. restrs. and SS energy: 12.911 (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: 315
Temperature: 1.300000
Total energy: -183.671827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.671827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.723891 (E_RNA)
where:
Base-Base interactions energy: -101.772
where: short stacking energy: -52.112
Base-Backbone interact. energy: 0.084
local terms energy: -101.035969
where:
bonds (distance) C4'-P energy: -29.745
bonds (distance) P-C4' energy: -27.801
flat angles C4'-P-C4' energy: -26.624
flat angles P-C4'-P energy: -6.353
tors. eta vs tors. theta energy: -10.513
Dist. restrs. and SS energy: 19.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 3
=====================================
Write number: 315
Temperature: 1.350000
Total energy: -136.496278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.496278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.017379 (E_RNA)
where:
Base-Base interactions energy: -62.098
where: short stacking energy: -41.394
Base-Backbone interact. energy: -1.722
local terms energy: -88.197886
where:
bonds (distance) C4'-P energy: -24.880
bonds (distance) P-C4' energy: -26.915
flat angles C4'-P-C4' energy: -25.168
flat angles P-C4'-P energy: -10.340
tors. eta vs tors. theta energy: -0.895
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 316
Temperature: 0.900000
Total energy: -517.630333 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.630333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.414062 (E_RNA)
where:
Base-Base interactions energy: -361.938
where: short stacking energy: -149.197
Base-Backbone interact. energy: -0.084
local terms energy: -168.391868
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -34.584
flat angles C4'-P-C4' energy: -36.069
flat angles P-C4'-P energy: -23.248
tors. eta vs tors. theta energy: -43.836
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: 2, replica: 4
=====================================
Write number: 316
Temperature: 0.950000
Total energy: -501.872383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.872383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.432122 (E_RNA)
where:
Base-Base interactions energy: -361.238
where: short stacking energy: -154.290
Base-Backbone interact. energy: -1.613
local terms energy: -151.303667
where:
bonds (distance) C4'-P energy: -31.517
bonds (distance) P-C4' energy: -22.244
flat angles C4'-P-C4' energy: -30.709
flat angles P-C4'-P energy: -18.402
tors. eta vs tors. theta energy: -48.432
Dist. restrs. and SS energy: 11.560 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.723 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 316
Temperature: 1.000000
Total energy: -428.504049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.504049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.271398 (E_RNA)
where:
Base-Base interactions energy: -295.313
where: short stacking energy: -120.555
Base-Backbone interact. energy: 0.935
local terms energy: -147.893185
where:
bonds (distance) C4'-P energy: -29.338
bonds (distance) P-C4' energy: -35.039
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -19.405
tors. eta vs tors. theta energy: -31.138
Dist. restrs. and SS energy: 13.767 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 316
Temperature: 1.050000
Total energy: -509.074074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.074074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.825998 (E_RNA)
where:
Base-Base interactions energy: -355.884
where: short stacking energy: -153.388
Base-Backbone interact. energy: -1.842
local terms energy: -163.100185
where:
bonds (distance) C4'-P energy: -33.947
bonds (distance) P-C4' energy: -28.827
flat angles C4'-P-C4' energy: -37.357
flat angles P-C4'-P energy: -17.249
tors. eta vs tors. theta energy: -45.720
Dist. restrs. and SS energy: 11.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 316
Temperature: 1.100000
Total energy: -376.595551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.595551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.734876 (E_RNA)
where:
Base-Base interactions energy: -247.605
where: short stacking energy: -110.456
Base-Backbone interact. energy: -0.518
local terms energy: -140.612222
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -33.010
flat angles C4'-P-C4' energy: -33.412
flat angles P-C4'-P energy: -23.549
tors. eta vs tors. theta energy: -23.382
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: 6, replica: 8
=====================================
Write number: 316
Temperature: 1.150000
Total energy: -370.566446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.566446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.358186 (E_RNA)
where:
Base-Base interactions energy: -259.622
where: short stacking energy: -101.392
Base-Backbone interact. energy: 0.895
local terms energy: -132.630731
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -30.769
flat angles C4'-P-C4' energy: -31.713
flat angles P-C4'-P energy: -18.454
tors. eta vs tors. theta energy: -24.524
Dist. restrs. and SS energy: 20.792 (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: 316
Temperature: 1.200000
Total energy: -234.260360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -234.260360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.037985 (E_RNA)
where:
Base-Base interactions energy: -142.845
where: short stacking energy: -59.105
Base-Backbone interact. energy: 0.024
local terms energy: -104.217207
where:
bonds (distance) C4'-P energy: -31.272
bonds (distance) P-C4' energy: -23.538
flat angles C4'-P-C4' energy: -29.829
flat angles P-C4'-P energy: -9.974
tors. eta vs tors. theta energy: -9.604
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: 8, replica: 2
=====================================
Write number: 316
Temperature: 1.250000
Total energy: -233.759240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.759240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.177636 (E_RNA)
where:
Base-Base interactions energy: -129.849
where: short stacking energy: -55.451
Base-Backbone interact. energy: -1.354
local terms energy: -118.974697
where:
bonds (distance) C4'-P energy: -33.875
bonds (distance) P-C4' energy: -24.993
flat angles C4'-P-C4' energy: -31.555
flat angles P-C4'-P energy: -16.746
tors. eta vs tors. theta energy: -11.806
Dist. restrs. and SS energy: 16.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 3
=====================================
Write number: 316
Temperature: 1.300000
Total energy: -175.504486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.504486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.741036 (E_RNA)
where:
Base-Base interactions energy: -95.638
where: short stacking energy: -54.235
Base-Backbone interact. energy: 0.191
local terms energy: -101.293316
where:
bonds (distance) C4'-P energy: -31.786
bonds (distance) P-C4' energy: -32.594
flat angles C4'-P-C4' energy: -24.735
flat angles P-C4'-P energy: -18.425
tors. eta vs tors. theta energy: 6.247
Dist. restrs. and SS energy: 21.237 (S_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: 316
Temperature: 1.350000
Total energy: -168.464626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.464626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.389371 (E_RNA)
where:
Base-Base interactions energy: -85.781
where: short stacking energy: -55.992
Base-Backbone interact. energy: -1.453
local terms energy: -97.156035
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -29.869
flat angles C4'-P-C4' energy: -26.363
flat angles P-C4'-P energy: -18.251
tors. eta vs tors. theta energy: 2.087
Dist. restrs. and SS energy: 15.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 317
Temperature: 0.900000
Total energy: -529.253497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.253497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.834031 (E_RNA)
where:
Base-Base interactions energy: -380.549
where: short stacking energy: -153.817
Base-Backbone interact. energy: -1.409
local terms energy: -157.875815
where:
bonds (distance) C4'-P energy: -30.693
bonds (distance) P-C4' energy: -24.567
flat angles C4'-P-C4' energy: -35.902
flat angles P-C4'-P energy: -25.634
tors. eta vs tors. theta energy: -41.080
Dist. restrs. and SS energy: 10.581 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 317
Temperature: 0.950000
Total energy: -508.923068 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.923068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.414877 (E_RNA)
where:
Base-Base interactions energy: -357.084
where: short stacking energy: -151.951
Base-Backbone interact. energy: -0.973
local terms energy: -162.358003
where:
bonds (distance) C4'-P energy: -29.649
bonds (distance) P-C4' energy: -32.358
flat angles C4'-P-C4' energy: -31.707
flat angles P-C4'-P energy: -22.757
tors. eta vs tors. theta energy: -45.887
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: 3, replica: 10
=====================================
Write number: 317
Temperature: 1.000000
Total energy: -451.406159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.406159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.771165 (E_RNA)
where:
Base-Base interactions energy: -333.702
where: short stacking energy: -119.762
Base-Backbone interact. energy: -2.019
local terms energy: -133.049835
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -27.874
flat angles P-C4'-P energy: -24.949
tors. eta vs tors. theta energy: -26.339
Dist. restrs. and SS energy: 17.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 317
Temperature: 1.050000
Total energy: -479.115342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.115342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.388907 (E_RNA)
where:
Base-Base interactions energy: -334.490
where: short stacking energy: -139.478
Base-Backbone interact. energy: 1.367
local terms energy: -161.265834
where:
bonds (distance) C4'-P energy: -21.080
bonds (distance) P-C4' energy: -36.637
flat angles C4'-P-C4' energy: -35.716
flat angles P-C4'-P energy: -23.599
tors. eta vs tors. theta energy: -44.233
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: 5, replica: 5
=====================================
Write number: 317
Temperature: 1.100000
Total energy: -369.454139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.454139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.240381 (E_RNA)
where:
Base-Base interactions energy: -235.921
where: short stacking energy: -118.276
Base-Backbone interact. energy: -0.315
local terms energy: -143.004284
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -40.154
flat angles C4'-P-C4' energy: -28.158
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: -29.494
Dist. restrs. and SS energy: 9.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 317
Temperature: 1.150000
Total energy: -401.396609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.396609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.475931 (E_RNA)
where:
Base-Base interactions energy: -268.205
where: short stacking energy: -127.967
Base-Backbone interact. energy: 0.152
local terms energy: -153.422538
where:
bonds (distance) C4'-P energy: -21.041
bonds (distance) P-C4' energy: -33.709
flat angles C4'-P-C4' energy: -32.822
flat angles P-C4'-P energy: -28.809
tors. eta vs tors. theta energy: -37.042
Dist. restrs. and SS energy: 20.079 (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: 7
=====================================
Write number: 317
Temperature: 1.200000
Total energy: -247.175390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.175390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.199445 (E_RNA)
where:
Base-Base interactions energy: -147.744
where: short stacking energy: -70.881
Base-Backbone interact. energy: 1.534
local terms energy: -112.989645
where:
bonds (distance) C4'-P energy: -19.831
bonds (distance) P-C4' energy: -35.701
flat angles C4'-P-C4' energy: -31.012
flat angles P-C4'-P energy: -17.972
tors. eta vs tors. theta energy: -8.473
Dist. restrs. and SS energy: 12.024 (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: 3
=====================================
Write number: 317
Temperature: 1.250000
Total energy: -199.002991 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.002991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.947590 (E_RNA)
where:
Base-Base interactions energy: -135.002
where: short stacking energy: -52.906
Base-Backbone interact. energy: 0.373
local terms energy: -75.318182
where:
bonds (distance) C4'-P energy: -17.981
bonds (distance) P-C4' energy: -26.038
flat angles C4'-P-C4' energy: -24.262
flat angles P-C4'-P energy: -6.077
tors. eta vs tors. theta energy: -0.960
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: 2
=====================================
Write number: 317
Temperature: 1.300000
Total energy: -222.461960 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.461960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.261270 (E_RNA)
where:
Base-Base interactions energy: -130.840
where: short stacking energy: -64.210
Base-Backbone interact. energy: 2.392
local terms energy: -102.813249
where:
bonds (distance) C4'-P energy: -25.098
bonds (distance) P-C4' energy: -27.704
flat angles C4'-P-C4' energy: -23.161
flat angles P-C4'-P energy: -19.414
tors. eta vs tors. theta energy: -7.437
Dist. restrs. and SS energy: 8.799 (S_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: 317
Temperature: 1.350000
Total energy: -149.866197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.866197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.193473 (E_RNA)
where:
Base-Base interactions energy: -59.251
where: short stacking energy: -39.737
Base-Backbone interact. energy: 4.212
local terms energy: -106.155088
where:
bonds (distance) C4'-P energy: -27.902
bonds (distance) P-C4' energy: -33.337
flat angles C4'-P-C4' energy: -21.940
flat angles P-C4'-P energy: -20.231
tors. eta vs tors. theta energy: -2.745
Dist. restrs. and SS energy: 11.327 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 318
Temperature: 0.900000
Total energy: -552.441037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -552.441037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -563.582317 (E_RNA)
where:
Base-Base interactions energy: -395.367
where: short stacking energy: -159.605
Base-Backbone interact. energy: -0.056
local terms energy: -168.419762
where:
bonds (distance) C4'-P energy: -25.433
bonds (distance) P-C4' energy: -37.350
flat angles C4'-P-C4' energy: -33.315
flat angles P-C4'-P energy: -25.892
tors. eta vs tors. theta energy: -46.430
Dist. restrs. and SS energy: 11.141 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 318
Temperature: 0.950000
Total energy: -501.393660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.393660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.640804 (E_RNA)
where:
Base-Base interactions energy: -352.047
where: short stacking energy: -147.585
Base-Backbone interact. energy: 0.594
local terms energy: -162.831638
where:
bonds (distance) C4'-P energy: -30.790
bonds (distance) P-C4' energy: -28.750
flat angles C4'-P-C4' energy: -37.361
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -43.176
Dist. restrs. and SS energy: 11.247 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 318
Temperature: 1.000000
Total energy: -501.378369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.378369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.758152 (E_RNA)
where:
Base-Base interactions energy: -351.067
where: short stacking energy: -150.001
Base-Backbone interact. energy: -0.108
local terms energy: -163.582732
where:
bonds (distance) C4'-P energy: -26.844
bonds (distance) P-C4' energy: -35.565
flat angles C4'-P-C4' energy: -30.834
flat angles P-C4'-P energy: -25.001
tors. eta vs tors. theta energy: -45.339
Dist. restrs. and SS energy: 13.380 (S_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: 318
Temperature: 1.050000
Total energy: -454.943669 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.943669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.092455 (E_RNA)
where:
Base-Base interactions energy: -320.098
where: short stacking energy: -107.997
Base-Backbone interact. energy: -2.251
local terms energy: -149.743468
where:
bonds (distance) C4'-P energy: -26.749
bonds (distance) P-C4' energy: -28.882
flat angles C4'-P-C4' energy: -38.434
flat angles P-C4'-P energy: -22.986
tors. eta vs tors. theta energy: -32.692
Dist. restrs. and SS energy: 17.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 318
Temperature: 1.100000
Total energy: -407.986540 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.986540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.611592 (E_RNA)
where:
Base-Base interactions energy: -282.395
where: short stacking energy: -111.537
Base-Backbone interact. energy: -0.648
local terms energy: -142.568939
where:
bonds (distance) C4'-P energy: -22.871
bonds (distance) P-C4' energy: -25.344
flat angles C4'-P-C4' energy: -32.158
flat angles P-C4'-P energy: -25.594
tors. eta vs tors. theta energy: -36.602
Dist. restrs. and SS energy: 17.625 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 318
Temperature: 1.150000
Total energy: -356.782785 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.782785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.166647 (E_RNA)
where:
Base-Base interactions energy: -229.844
where: short stacking energy: -109.546
Base-Backbone interact. energy: -0.524
local terms energy: -133.798897
where:
bonds (distance) C4'-P energy: -22.489
bonds (distance) P-C4' energy: -34.347
flat angles C4'-P-C4' energy: -26.115
flat angles P-C4'-P energy: -22.587
tors. eta vs tors. theta energy: -28.260
Dist. restrs. and SS energy: 7.384 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 318
Temperature: 1.200000
Total energy: -217.970761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.970761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.383303 (E_RNA)
where:
Base-Base interactions energy: -126.977
where: short stacking energy: -51.150
Base-Backbone interact. energy: -0.800
local terms energy: -105.606455
where:
bonds (distance) C4'-P energy: -30.224
bonds (distance) P-C4' energy: -34.880
flat angles C4'-P-C4' energy: -23.480
flat angles P-C4'-P energy: -17.175
tors. eta vs tors. theta energy: 0.152
Dist. restrs. and SS energy: 15.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 318
Temperature: 1.250000
Total energy: -203.798002 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.798002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.665621 (E_RNA)
where:
Base-Base interactions energy: -118.556
where: short stacking energy: -49.434
Base-Backbone interact. energy: -0.951
local terms energy: -107.158785
where:
bonds (distance) C4'-P energy: -30.521
bonds (distance) P-C4' energy: -30.038
flat angles C4'-P-C4' energy: -24.751
flat angles P-C4'-P energy: -18.779
tors. eta vs tors. theta energy: -3.070
Dist. restrs. and SS energy: 22.868 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 318
Temperature: 1.300000
Total energy: -219.994479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -219.994479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -234.452538 (E_RNA)
where:
Base-Base interactions energy: -132.968
where: short stacking energy: -71.492
Base-Backbone interact. energy: -0.297
local terms energy: -101.187515
where:
bonds (distance) C4'-P energy: -32.822
bonds (distance) P-C4' energy: -31.878
flat angles C4'-P-C4' energy: -21.887
flat angles P-C4'-P energy: -8.544
tors. eta vs tors. theta energy: -6.056
Dist. restrs. and SS energy: 14.458 (S_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: -129.730081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.730081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.377935 (E_RNA)
where:
Base-Base interactions energy: -56.976
where: short stacking energy: -39.090
Base-Backbone interact. energy: -1.023
local terms energy: -88.378530
where:
bonds (distance) C4'-P energy: -26.638
bonds (distance) P-C4' energy: -35.388
flat angles C4'-P-C4' energy: -21.477
flat angles P-C4'-P energy: -14.101
tors. eta vs tors. theta energy: 9.225
Dist. restrs. and SS energy: 16.648 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 319
Temperature: 0.900000
Total energy: -544.791293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.791293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.719398 (E_RNA)
where:
Base-Base interactions energy: -377.040
where: short stacking energy: -134.962
Base-Backbone interact. energy: -0.184
local terms energy: -178.555125
where:
bonds (distance) C4'-P energy: -31.893
bonds (distance) P-C4' energy: -34.319
flat angles C4'-P-C4' energy: -35.373
flat angles P-C4'-P energy: -30.272
tors. eta vs tors. theta energy: -46.698
Dist. restrs. and SS energy: 10.928 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 319
Temperature: 0.950000
Total energy: -531.675964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.675964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.587111 (E_RNA)
where:
Base-Base interactions energy: -374.578
where: short stacking energy: -156.980
Base-Backbone interact. energy: -0.221
local terms energy: -168.787943
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -32.713
flat angles C4'-P-C4' energy: -32.777
flat angles P-C4'-P energy: -21.811
tors. eta vs tors. theta energy: -51.453
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: 3, replica: 4
=====================================
Write number: 319
Temperature: 1.000000
Total energy: -514.891802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.891802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.762532 (E_RNA)
where:
Base-Base interactions energy: -358.283
where: short stacking energy: -142.311
Base-Backbone interact. energy: -2.422
local terms energy: -166.057428
where:
bonds (distance) C4'-P energy: -33.718
bonds (distance) P-C4' energy: -32.204
flat angles C4'-P-C4' energy: -35.219
flat angles P-C4'-P energy: -22.419
tors. eta vs tors. theta energy: -42.497
Dist. restrs. and SS energy: 11.871 (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: 10
=====================================
Write number: 319
Temperature: 1.050000
Total energy: -444.519697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.519697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.538925 (E_RNA)
where:
Base-Base interactions energy: -312.127
where: short stacking energy: -119.686
Base-Backbone interact. energy: 0.065
local terms energy: -148.476116
where:
bonds (distance) C4'-P energy: -29.876
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -21.721
tors. eta vs tors. theta energy: -30.981
Dist. restrs. and SS energy: 16.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 319
Temperature: 1.100000
Total energy: -432.708127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.708127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.378493 (E_RNA)
where:
Base-Base interactions energy: -304.397
where: short stacking energy: -122.170
Base-Backbone interact. energy: -0.531
local terms energy: -146.450701
where:
bonds (distance) C4'-P energy: -25.239
bonds (distance) P-C4' energy: -33.516
flat angles C4'-P-C4' energy: -36.100
flat angles P-C4'-P energy: -18.510
tors. eta vs tors. theta energy: -33.086
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: 3
=====================================
Write number: 319
Temperature: 1.150000
Total energy: -253.437821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.437821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.827480 (E_RNA)
where:
Base-Base interactions energy: -146.706
where: short stacking energy: -67.401
Base-Backbone interact. energy: 4.083
local terms energy: -130.204376
where:
bonds (distance) C4'-P energy: -29.168
bonds (distance) P-C4' energy: -31.675
flat angles C4'-P-C4' energy: -31.497
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -13.758
Dist. restrs. and SS energy: 19.390 (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: 319
Temperature: 1.200000
Total energy: -348.028271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.028271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.122608 (E_RNA)
where:
Base-Base interactions energy: -231.689
where: short stacking energy: -106.549
Base-Backbone interact. energy: 0.317
local terms energy: -128.751041
where:
bonds (distance) C4'-P energy: -27.788
bonds (distance) P-C4' energy: -28.106
flat angles C4'-P-C4' energy: -28.414
flat angles P-C4'-P energy: -15.503
tors. eta vs tors. theta energy: -28.940
Dist. restrs. and SS energy: 12.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 319
Temperature: 1.250000
Total energy: -179.737645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.737645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.703712 (E_RNA)
where:
Base-Base interactions energy: -99.628
where: short stacking energy: -58.509
Base-Backbone interact. energy: -0.162
local terms energy: -97.275655
where:
bonds (distance) C4'-P energy: -27.723
bonds (distance) P-C4' energy: -24.484
flat angles C4'-P-C4' energy: -24.691
flat angles P-C4'-P energy: -19.160
tors. eta vs tors. theta energy: -1.218
Dist. restrs. and SS energy: 15.966 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 319
Temperature: 1.300000
Total energy: -161.747011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.747011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.590956 (E_RNA)
where:
Base-Base interactions energy: -67.837
where: short stacking energy: -36.228
Base-Backbone interact. energy: -0.375
local terms energy: -101.378780
where:
bonds (distance) C4'-P energy: -29.774
bonds (distance) P-C4' energy: -27.864
flat angles C4'-P-C4' energy: -23.271
flat angles P-C4'-P energy: -17.062
tors. eta vs tors. theta energy: -3.407
Dist. restrs. and SS energy: 7.844 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 319
Temperature: 1.350000
Total energy: -131.215159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -131.215159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.991384 (E_RNA)
where:
Base-Base interactions energy: -47.819
where: short stacking energy: -33.751
Base-Backbone interact. energy: 0.162
local terms energy: -104.334585
where:
bonds (distance) C4'-P energy: -30.013
bonds (distance) P-C4' energy: -32.456
flat angles C4'-P-C4' energy: -20.257
flat angles P-C4'-P energy: -24.534
tors. eta vs tors. theta energy: 2.925
Dist. restrs. and SS energy: 20.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 320
Temperature: 0.900000
Total energy: -543.407965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.407965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.748308 (E_RNA)
where:
Base-Base interactions energy: -380.396
where: short stacking energy: -168.118
Base-Backbone interact. energy: -0.345
local terms energy: -176.895882
where:
bonds (distance) C4'-P energy: -33.031
bonds (distance) P-C4' energy: -38.159
flat angles C4'-P-C4' energy: -36.180
flat angles P-C4'-P energy: -20.598
tors. eta vs tors. theta energy: -48.927
Dist. restrs. and SS energy: 13.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.888 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 320
Temperature: 0.950000
Total energy: -526.216393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.216393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.566548 (E_RNA)
where:
Base-Base interactions energy: -364.669
where: short stacking energy: -159.557
Base-Backbone interact. energy: -0.227
local terms energy: -172.670453
where:
bonds (distance) C4'-P energy: -33.495
bonds (distance) P-C4' energy: -34.740
flat angles C4'-P-C4' energy: -38.753
flat angles P-C4'-P energy: -14.269
tors. eta vs tors. theta energy: -51.414
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: 3, replica: 4
=====================================
Write number: 320
Temperature: 1.000000
Total energy: -501.893559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.893559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.974892 (E_RNA)
where:
Base-Base interactions energy: -356.935
where: short stacking energy: -143.285
Base-Backbone interact. energy: -1.446
local terms energy: -153.709228
where:
bonds (distance) C4'-P energy: -34.908
bonds (distance) P-C4' energy: -25.090
flat angles C4'-P-C4' energy: -28.582
flat angles P-C4'-P energy: -21.194
tors. eta vs tors. theta energy: -43.936
Dist. restrs. and SS energy: 10.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 320
Temperature: 1.050000
Total energy: -456.810174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.810174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.845927 (E_RNA)
where:
Base-Base interactions energy: -311.342
where: short stacking energy: -127.494
Base-Backbone interact. energy: -0.220
local terms energy: -159.283640
where:
bonds (distance) C4'-P energy: -28.898
bonds (distance) P-C4' energy: -37.086
flat angles C4'-P-C4' energy: -34.608
flat angles P-C4'-P energy: -22.989
tors. eta vs tors. theta energy: -35.703
Dist. restrs. and SS energy: 14.036 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 320
Temperature: 1.100000
Total energy: -439.253441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.253441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.996133 (E_RNA)
where:
Base-Base interactions energy: -298.012
where: short stacking energy: -123.521
Base-Backbone interact. energy: -1.586
local terms energy: -154.521548
where:
bonds (distance) C4'-P energy: -32.007
bonds (distance) P-C4' energy: -34.262
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -23.366
tors. eta vs tors. theta energy: -30.594
Dist. restrs. and SS energy: 14.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.123 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 320
Temperature: 1.150000
Total energy: -292.219754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.219754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.632187 (E_RNA)
where:
Base-Base interactions energy: -191.041
where: short stacking energy: -90.443
Base-Backbone interact. energy: -0.243
local terms energy: -115.348591
where:
bonds (distance) C4'-P energy: -23.449
bonds (distance) P-C4' energy: -30.143
flat angles C4'-P-C4' energy: -30.907
flat angles P-C4'-P energy: -13.580
tors. eta vs tors. theta energy: -17.269
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: 7, replica: 5
=====================================
Write number: 320
Temperature: 1.200000
Total energy: -379.426675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.426675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.308124 (E_RNA)
where:
Base-Base interactions energy: -245.651
where: short stacking energy: -122.839
Base-Backbone interact. energy: -0.452
local terms energy: -147.204977
where:
bonds (distance) C4'-P energy: -32.144
bonds (distance) P-C4' energy: -24.757
flat angles C4'-P-C4' energy: -34.176
flat angles P-C4'-P energy: -22.617
tors. eta vs tors. theta energy: -33.511
Dist. restrs. and SS energy: 13.881 (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: 7
=====================================
Write number: 320
Temperature: 1.250000
Total energy: -201.178737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.178737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.435899 (E_RNA)
where:
Base-Base interactions energy: -109.220
where: short stacking energy: -48.977
Base-Backbone interact. energy: 0.074
local terms energy: -104.289670
where:
bonds (distance) C4'-P energy: -23.136
bonds (distance) P-C4' energy: -37.015
flat angles C4'-P-C4' energy: -25.816
flat angles P-C4'-P energy: -15.948
tors. eta vs tors. theta energy: -2.375
Dist. restrs. and SS energy: 12.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 320
Temperature: 1.300000
Total energy: -154.465652 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.465652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.666210 (E_RNA)
where:
Base-Base interactions energy: -70.272
where: short stacking energy: -47.861
Base-Backbone interact. energy: -0.790
local terms energy: -97.604466
where:
bonds (distance) C4'-P energy: -32.422
bonds (distance) P-C4' energy: -29.949
flat angles C4'-P-C4' energy: -18.575
flat angles P-C4'-P energy: -19.673
tors. eta vs tors. theta energy: 3.014
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: 10, replica: 6
=====================================
Write number: 320
Temperature: 1.350000
Total energy: -152.910525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.910525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.161151 (E_RNA)
where:
Base-Base interactions energy: -56.769
where: short stacking energy: -42.199
Base-Backbone interact. energy: -1.604
local terms energy: -102.787779
where:
bonds (distance) C4'-P energy: -31.641
bonds (distance) P-C4' energy: -25.719
flat angles C4'-P-C4' energy: -25.041
flat angles P-C4'-P energy: -20.141
tors. eta vs tors. theta energy: -0.247
Dist. restrs. and SS energy: 8.251 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 321
Temperature: 0.900000
Total energy: -545.454513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.454513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.160322 (E_RNA)
where:
Base-Base interactions energy: -384.968
where: short stacking energy: -147.333
Base-Backbone interact. energy: -2.919
local terms energy: -169.272779
where:
bonds (distance) C4'-P energy: -34.505
bonds (distance) P-C4' energy: -32.177
flat angles C4'-P-C4' energy: -32.831
flat angles P-C4'-P energy: -25.327
tors. eta vs tors. theta energy: -44.432
Dist. restrs. and SS energy: 11.706 (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: 9
=====================================
Write number: 321
Temperature: 0.950000
Total energy: -523.472751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.472751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.889397 (E_RNA)
where:
Base-Base interactions energy: -373.261
where: short stacking energy: -160.138
Base-Backbone interact. energy: -0.770
local terms energy: -160.858117
where:
bonds (distance) C4'-P energy: -23.932
bonds (distance) P-C4' energy: -29.500
flat angles C4'-P-C4' energy: -34.384
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -51.595
Dist. restrs. and SS energy: 11.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 321
Temperature: 1.000000
Total energy: -469.711294 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.711294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.550387 (E_RNA)
where:
Base-Base interactions energy: -320.706
where: short stacking energy: -129.731
Base-Backbone interact. energy: -1.841
local terms energy: -161.003732
where:
bonds (distance) C4'-P energy: -28.576
bonds (distance) P-C4' energy: -36.177
flat angles C4'-P-C4' energy: -32.636
flat angles P-C4'-P energy: -26.635
tors. eta vs tors. theta energy: -36.981
Dist. restrs. and SS energy: 13.839 (S_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: -459.249759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.249759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.787874 (E_RNA)
where:
Base-Base interactions energy: -324.608
where: short stacking energy: -128.924
Base-Backbone interact. energy: -1.840
local terms energy: -145.339452
where:
bonds (distance) C4'-P energy: -30.199
bonds (distance) P-C4' energy: -28.243
flat angles C4'-P-C4' energy: -32.146
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -36.330
Dist. restrs. and SS energy: 12.538 (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: 8
=====================================
Write number: 321
Temperature: 1.100000
Total energy: -425.020742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.020742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.829069 (E_RNA)
where:
Base-Base interactions energy: -291.284
where: short stacking energy: -117.253
Base-Backbone interact. energy: 2.376
local terms energy: -154.920956
where:
bonds (distance) C4'-P energy: -32.605
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -19.376
tors. eta vs tors. theta energy: -40.470
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: 6, replica: 5
=====================================
Write number: 321
Temperature: 1.150000
Total energy: -377.860417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.860417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.556260 (E_RNA)
where:
Base-Base interactions energy: -251.787
where: short stacking energy: -125.825
Base-Backbone interact. energy: 0.111
local terms energy: -137.879915
where:
bonds (distance) C4'-P energy: -16.606
bonds (distance) P-C4' energy: -31.292
flat angles C4'-P-C4' energy: -28.341
flat angles P-C4'-P energy: -21.537
tors. eta vs tors. theta energy: -40.104
Dist. restrs. and SS energy: 11.696 (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: 3
=====================================
Write number: 321
Temperature: 1.200000
Total energy: -265.160883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.160883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.620260 (E_RNA)
where:
Base-Base interactions energy: -161.922
where: short stacking energy: -80.699
Base-Backbone interact. energy: 0.724
local terms energy: -118.422000
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -36.809
flat angles C4'-P-C4' energy: -25.146
flat angles P-C4'-P energy: -20.762
tors. eta vs tors. theta energy: -8.331
Dist. restrs. and SS energy: 14.459 (S_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: -209.719519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.719519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.875225 (E_RNA)
where:
Base-Base interactions energy: -119.836
where: short stacking energy: -48.954
Base-Backbone interact. energy: 1.243
local terms energy: -107.282906
where:
bonds (distance) C4'-P energy: -33.471
bonds (distance) P-C4' energy: -29.898
flat angles C4'-P-C4' energy: -27.299
flat angles P-C4'-P energy: -19.077
tors. eta vs tors. theta energy: 2.462
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: 9, replica: 2
=====================================
Write number: 321
Temperature: 1.300000
Total energy: -156.535425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.535425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.999513 (E_RNA)
where:
Base-Base interactions energy: -61.647
where: short stacking energy: -38.705
Base-Backbone interact. energy: -1.521
local terms energy: -108.832012
where:
bonds (distance) C4'-P energy: -30.412
bonds (distance) P-C4' energy: -31.547
flat angles C4'-P-C4' energy: -29.914
flat angles P-C4'-P energy: -10.550
tors. eta vs tors. theta energy: -6.410
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: 10, replica: 6
=====================================
Write number: 321
Temperature: 1.350000
Total energy: -124.648870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.648870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -137.005822 (E_RNA)
where:
Base-Base interactions energy: -59.900
where: short stacking energy: -40.040
Base-Backbone interact. energy: -0.144
local terms energy: -76.961560
where:
bonds (distance) C4'-P energy: -11.309
bonds (distance) P-C4' energy: -29.071
flat angles C4'-P-C4' energy: -25.540
flat angles P-C4'-P energy: -12.525
tors. eta vs tors. theta energy: 1.484
Dist. restrs. and SS energy: 12.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 322
Temperature: 0.900000
Total energy: -529.032351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.032351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.401337 (E_RNA)
where:
Base-Base interactions energy: -371.201
where: short stacking energy: -157.562
Base-Backbone interact. energy: 0.691
local terms energy: -170.891109
where:
bonds (distance) C4'-P energy: -32.654
bonds (distance) P-C4' energy: -34.801
flat angles C4'-P-C4' energy: -32.960
flat angles P-C4'-P energy: -24.370
tors. eta vs tors. theta energy: -46.106
Dist. restrs. and SS energy: 12.369 (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: 1
=====================================
Write number: 322
Temperature: 0.950000
Total energy: -505.952427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.952427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.967146 (E_RNA)
where:
Base-Base interactions energy: -366.085
where: short stacking energy: -144.174
Base-Backbone interact. energy: -1.080
local terms energy: -152.749591
where:
bonds (distance) C4'-P energy: -35.481
bonds (distance) P-C4' energy: -27.215
flat angles C4'-P-C4' energy: -23.699
flat angles P-C4'-P energy: -23.065
tors. eta vs tors. theta energy: -43.290
Dist. restrs. and SS energy: 13.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.948 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 322
Temperature: 1.000000
Total energy: -463.351252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.351252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.735972 (E_RNA)
where:
Base-Base interactions energy: -325.216
where: short stacking energy: -120.889
Base-Backbone interact. energy: -1.246
local terms energy: -151.527820
where:
bonds (distance) C4'-P energy: -34.689
bonds (distance) P-C4' energy: -28.614
flat angles C4'-P-C4' energy: -34.974
flat angles P-C4'-P energy: -12.963
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 13.385 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 322
Temperature: 1.050000
Total energy: -482.356737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.356737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.795709 (E_RNA)
where:
Base-Base interactions energy: -342.957
where: short stacking energy: -131.720
Base-Backbone interact. energy: -1.780
local terms energy: -149.058813
where:
bonds (distance) C4'-P energy: -26.618
bonds (distance) P-C4' energy: -31.694
flat angles C4'-P-C4' energy: -36.003
flat angles P-C4'-P energy: -24.357
tors. eta vs tors. theta energy: -30.387
Dist. restrs. and SS energy: 11.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 322
Temperature: 1.100000
Total energy: -433.000110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.000110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.195335 (E_RNA)
where:
Base-Base interactions energy: -305.875
where: short stacking energy: -131.034
Base-Backbone interact. energy: 0.509
local terms energy: -147.829689
where:
bonds (distance) C4'-P energy: -33.002
bonds (distance) P-C4' energy: -39.752
flat angles C4'-P-C4' energy: -28.769
flat angles P-C4'-P energy: -14.218
tors. eta vs tors. theta energy: -32.088
Dist. restrs. and SS energy: 20.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 322
Temperature: 1.150000
Total energy: -350.062427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.062427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.109560 (E_RNA)
where:
Base-Base interactions energy: -215.250
where: short stacking energy: -105.914
Base-Backbone interact. energy: -1.041
local terms energy: -150.818188
where:
bonds (distance) C4'-P energy: -34.209
bonds (distance) P-C4' energy: -30.625
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -22.595
tors. eta vs tors. theta energy: -29.826
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: 3
=====================================
Write number: 322
Temperature: 1.200000
Total energy: -265.114302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.114302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -274.873208 (E_RNA)
where:
Base-Base interactions energy: -168.258
where: short stacking energy: -73.177
Base-Backbone interact. energy: 0.409
local terms energy: -107.024721
where:
bonds (distance) C4'-P energy: -28.622
bonds (distance) P-C4' energy: -30.370
flat angles C4'-P-C4' energy: -18.809
flat angles P-C4'-P energy: -13.494
tors. eta vs tors. theta energy: -15.730
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: 322
Temperature: 1.250000
Total energy: -177.956551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.956551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.824474 (E_RNA)
where:
Base-Base interactions energy: -94.054
where: short stacking energy: -52.652
Base-Backbone interact. energy: -0.958
local terms energy: -100.812390
where:
bonds (distance) C4'-P energy: -23.607
bonds (distance) P-C4' energy: -32.370
flat angles C4'-P-C4' energy: -23.244
flat angles P-C4'-P energy: -18.109
tors. eta vs tors. theta energy: -3.482
Dist. restrs. and SS energy: 17.868 (S_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: 322
Temperature: 1.300000
Total energy: -152.586598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.586598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.660949 (E_RNA)
where:
Base-Base interactions energy: -75.391
where: short stacking energy: -44.820
Base-Backbone interact. energy: 0.481
local terms energy: -93.751174
where:
bonds (distance) C4'-P energy: -35.597
bonds (distance) P-C4' energy: -27.165
flat angles C4'-P-C4' energy: -25.435
flat angles P-C4'-P energy: -16.021
tors. eta vs tors. theta energy: 10.467
Dist. restrs. and SS energy: 16.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 322
Temperature: 1.350000
Total energy: -136.770834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.770834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.298168 (E_RNA)
where:
Base-Base interactions energy: -54.344
where: short stacking energy: -34.474
Base-Backbone interact. energy: -0.774
local terms energy: -93.179562
where:
bonds (distance) C4'-P energy: -32.239
bonds (distance) P-C4' energy: -29.231
flat angles C4'-P-C4' energy: -20.284
flat angles P-C4'-P energy: -12.843
tors. eta vs tors. theta energy: 1.417
Dist. restrs. and SS energy: 11.527 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 323
Temperature: 0.900000
Total energy: -517.498424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.498424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.116584 (E_RNA)
where:
Base-Base interactions energy: -356.250
where: short stacking energy: -146.140
Base-Backbone interact. energy: -1.207
local terms energy: -174.659567
where:
bonds (distance) C4'-P energy: -30.171
bonds (distance) P-C4' energy: -34.345
flat angles C4'-P-C4' energy: -39.606
flat angles P-C4'-P energy: -23.634
tors. eta vs tors. theta energy: -46.904
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: 2, replica: 1
=====================================
Write number: 323
Temperature: 0.950000
Total energy: -513.001666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.001666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.210165 (E_RNA)
where:
Base-Base interactions energy: -364.933
where: short stacking energy: -129.980
Base-Backbone interact. energy: -2.333
local terms energy: -160.661673
where:
bonds (distance) C4'-P energy: -25.021
bonds (distance) P-C4' energy: -36.898
flat angles C4'-P-C4' energy: -30.606
flat angles P-C4'-P energy: -25.358
tors. eta vs tors. theta energy: -42.779
Dist. restrs. and SS energy: 13.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.717 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 323
Temperature: 1.000000
Total energy: -478.644988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.644988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.833237 (E_RNA)
where:
Base-Base interactions energy: -321.039
where: short stacking energy: -124.191
Base-Backbone interact. energy: -0.018
local terms energy: -168.776231
where:
bonds (distance) C4'-P energy: -28.935
bonds (distance) P-C4' energy: -35.499
flat angles C4'-P-C4' energy: -36.339
flat angles P-C4'-P energy: -28.454
tors. eta vs tors. theta energy: -39.549
Dist. restrs. and SS energy: 11.188 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 323
Temperature: 1.050000
Total energy: -454.892071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.892071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.760162 (E_RNA)
where:
Base-Base interactions energy: -325.182
where: short stacking energy: -126.561
Base-Backbone interact. energy: -0.324
local terms energy: -140.254234
where:
bonds (distance) C4'-P energy: -30.024
bonds (distance) P-C4' energy: -33.028
flat angles C4'-P-C4' energy: -28.808
flat angles P-C4'-P energy: -19.420
tors. eta vs tors. theta energy: -28.974
Dist. restrs. and SS energy: 10.868 (S_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: 323
Temperature: 1.100000
Total energy: -439.647440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.647440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.268374 (E_RNA)
where:
Base-Base interactions energy: -312.213
where: short stacking energy: -118.334
Base-Backbone interact. energy: -0.258
local terms energy: -146.797142
where:
bonds (distance) C4'-P energy: -24.109
bonds (distance) P-C4' energy: -36.186
flat angles C4'-P-C4' energy: -36.282
flat angles P-C4'-P energy: -21.229
tors. eta vs tors. theta energy: -28.991
Dist. restrs. and SS energy: 19.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 323
Temperature: 1.150000
Total energy: -383.675277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.675277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.629465 (E_RNA)
where:
Base-Base interactions energy: -250.482
where: short stacking energy: -100.776
Base-Backbone interact. energy: -1.621
local terms energy: -140.525880
where:
bonds (distance) C4'-P energy: -27.306
bonds (distance) P-C4' energy: -29.480
flat angles C4'-P-C4' energy: -33.780
flat angles P-C4'-P energy: -18.371
tors. eta vs tors. theta energy: -31.590
Dist. restrs. and SS energy: 8.954 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 323
Temperature: 1.200000
Total energy: -372.892383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.892383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.566692 (E_RNA)
where:
Base-Base interactions energy: -248.158
where: short stacking energy: -99.791
Base-Backbone interact. energy: -0.899
local terms energy: -136.510298
where:
bonds (distance) C4'-P energy: -31.140
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -34.432
flat angles P-C4'-P energy: -17.610
tors. eta vs tors. theta energy: -23.102
Dist. restrs. and SS energy: 12.674 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 323
Temperature: 1.250000
Total energy: -179.948334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.948334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.365189 (E_RNA)
where:
Base-Base interactions energy: -76.781
where: short stacking energy: -58.905
Base-Backbone interact. energy: -0.589
local terms energy: -119.995829
where:
bonds (distance) C4'-P energy: -33.020
bonds (distance) P-C4' energy: -38.134
flat angles C4'-P-C4' energy: -25.499
flat angles P-C4'-P energy: -17.683
tors. eta vs tors. theta energy: -5.659
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: 9, replica: 7
=====================================
Write number: 323
Temperature: 1.300000
Total energy: -154.512184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.512184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.470057 (E_RNA)
where:
Base-Base interactions energy: -68.433
where: short stacking energy: -53.323
Base-Backbone interact. energy: -0.731
local terms energy: -98.305766
where:
bonds (distance) C4'-P energy: -30.030
bonds (distance) P-C4' energy: -27.389
flat angles C4'-P-C4' energy: -24.989
flat angles P-C4'-P energy: -12.211
tors. eta vs tors. theta energy: -3.687
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: 10, replica: 2
=====================================
Write number: 323
Temperature: 1.350000
Total energy: -149.099755 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.099755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.953839 (E_RNA)
where:
Base-Base interactions energy: -60.973
where: short stacking energy: -45.955
Base-Backbone interact. energy: 1.071
local terms energy: -98.051312
where:
bonds (distance) C4'-P energy: -30.520
bonds (distance) P-C4' energy: -26.988
flat angles C4'-P-C4' energy: -24.245
flat angles P-C4'-P energy: -11.837
tors. eta vs tors. theta energy: -4.460
Dist. restrs. and SS energy: 8.854 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 324
Temperature: 0.900000
Total energy: -530.981350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.981350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.140781 (E_RNA)
where:
Base-Base interactions energy: -383.731
where: short stacking energy: -156.563
Base-Backbone interact. energy: -0.934
local terms energy: -160.476374
where:
bonds (distance) C4'-P energy: -25.494
bonds (distance) P-C4' energy: -30.256
flat angles C4'-P-C4' energy: -34.273
flat angles P-C4'-P energy: -22.885
tors. eta vs tors. theta energy: -47.569
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: 2, replica: 9
=====================================
Write number: 324
Temperature: 0.950000
Total energy: -515.224568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.224568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.778170 (E_RNA)
where:
Base-Base interactions energy: -359.884
where: short stacking energy: -158.266
Base-Backbone interact. energy: -0.891
local terms energy: -168.002713
where:
bonds (distance) C4'-P energy: -31.570
bonds (distance) P-C4' energy: -28.522
flat angles C4'-P-C4' energy: -36.158
flat angles P-C4'-P energy: -22.102
tors. eta vs tors. theta energy: -49.651
Dist. restrs. and SS energy: 13.554 (S_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: 324
Temperature: 1.000000
Total energy: -495.841212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.841212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.707336 (E_RNA)
where:
Base-Base interactions energy: -343.860
where: short stacking energy: -142.120
Base-Backbone interact. energy: -1.381
local terms energy: -164.466418
where:
bonds (distance) C4'-P energy: -30.383
bonds (distance) P-C4' energy: -36.917
flat angles C4'-P-C4' energy: -39.043
flat angles P-C4'-P energy: -24.571
tors. eta vs tors. theta energy: -33.553
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: 4, replica: 4
=====================================
Write number: 324
Temperature: 1.050000
Total energy: -464.172724 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.172724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.802947 (E_RNA)
where:
Base-Base interactions energy: -320.386
where: short stacking energy: -126.390
Base-Backbone interact. energy: -0.860
local terms energy: -155.896635
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -35.414
flat angles C4'-P-C4' energy: -28.718
flat angles P-C4'-P energy: -28.227
tors. eta vs tors. theta energy: -35.059
Dist. restrs. and SS energy: 11.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 324
Temperature: 1.100000
Total energy: -431.351271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.351271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.629542 (E_RNA)
where:
Base-Base interactions energy: -294.960
where: short stacking energy: -119.470
Base-Backbone interact. energy: -0.240
local terms energy: -153.429988
where:
bonds (distance) C4'-P energy: -31.073
bonds (distance) P-C4' energy: -31.740
flat angles C4'-P-C4' energy: -33.374
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -38.245
Dist. restrs. and SS energy: 17.278 (S_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: 324
Temperature: 1.150000
Total energy: -365.729693 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.729693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.188899 (E_RNA)
where:
Base-Base interactions energy: -233.653
where: short stacking energy: -100.579
Base-Backbone interact. energy: 0.311
local terms energy: -143.847476
where:
bonds (distance) C4'-P energy: -35.022
bonds (distance) P-C4' energy: -30.510
flat angles C4'-P-C4' energy: -29.928
flat angles P-C4'-P energy: -20.804
tors. eta vs tors. theta energy: -27.584
Dist. restrs. and SS energy: 11.459 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 324
Temperature: 1.200000
Total energy: -355.676515 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.676515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.138414 (E_RNA)
where:
Base-Base interactions energy: -243.120
where: short stacking energy: -95.235
Base-Backbone interact. energy: -1.073
local terms energy: -123.232503
where:
bonds (distance) C4'-P energy: -21.112
bonds (distance) P-C4' energy: -31.976
flat angles C4'-P-C4' energy: -28.528
flat angles P-C4'-P energy: -18.730
tors. eta vs tors. theta energy: -22.886
Dist. restrs. and SS energy: 11.462 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 324
Temperature: 1.250000
Total energy: -178.684920 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.684920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.611693 (E_RNA)
where:
Base-Base interactions energy: -102.071
where: short stacking energy: -61.817
Base-Backbone interact. energy: -0.237
local terms energy: -95.304182
where:
bonds (distance) C4'-P energy: -20.731
bonds (distance) P-C4' energy: -27.682
flat angles C4'-P-C4' energy: -25.464
flat angles P-C4'-P energy: -12.050
tors. eta vs tors. theta energy: -9.377
Dist. restrs. and SS energy: 18.927 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 324
Temperature: 1.300000
Total energy: -144.197829 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.197829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.793121 (E_RNA)
where:
Base-Base interactions energy: -51.203
where: short stacking energy: -43.335
Base-Backbone interact. energy: -0.425
local terms energy: -107.165789
where:
bonds (distance) C4'-P energy: -34.509
bonds (distance) P-C4' energy: -20.707
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -24.699
tors. eta vs tors. theta energy: -0.691
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: 7
=====================================
Write number: 324
Temperature: 1.350000
Total energy: -135.033616 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.033616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.910906 (E_RNA)
where:
Base-Base interactions energy: -63.825
where: short stacking energy: -37.428
Base-Backbone interact. energy: -0.123
local terms energy: -85.962294
where:
bonds (distance) C4'-P energy: -31.287
bonds (distance) P-C4' energy: -30.543
flat angles C4'-P-C4' energy: -10.641
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: 0.048
Dist. restrs. and SS energy: 14.877 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 325
Temperature: 0.900000
Total energy: -538.020265 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.020265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.070644 (E_RNA)
where:
Base-Base interactions energy: -382.897
where: short stacking energy: -150.619
Base-Backbone interact. energy: -2.611
local terms energy: -166.633331
where:
bonds (distance) C4'-P energy: -34.621
bonds (distance) P-C4' energy: -29.085
flat angles C4'-P-C4' energy: -34.050
flat angles P-C4'-P energy: -24.755
tors. eta vs tors. theta energy: -44.122
Dist. restrs. and SS energy: 14.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.071 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 325
Temperature: 0.950000
Total energy: -501.241707 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.241707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.034716 (E_RNA)
where:
Base-Base interactions energy: -353.252
where: short stacking energy: -147.678
Base-Backbone interact. energy: -2.145
local terms energy: -155.638368
where:
bonds (distance) C4'-P energy: -30.990
bonds (distance) P-C4' energy: -32.503
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -22.650
tors. eta vs tors. theta energy: -40.652
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: 3, replica: 9
=====================================
Write number: 325
Temperature: 1.000000
Total energy: -482.861509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.861509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.052969 (E_RNA)
where:
Base-Base interactions energy: -324.657
where: short stacking energy: -146.823
Base-Backbone interact. energy: -0.649
local terms energy: -167.747630
where:
bonds (distance) C4'-P energy: -29.277
bonds (distance) P-C4' energy: -35.905
flat angles C4'-P-C4' energy: -30.212
flat angles P-C4'-P energy: -28.292
tors. eta vs tors. theta energy: -44.062
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: 4, replica: 8
=====================================
Write number: 325
Temperature: 1.050000
Total energy: -441.399039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.399039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.153407 (E_RNA)
where:
Base-Base interactions energy: -303.135
where: short stacking energy: -121.029
Base-Backbone interact. energy: 0.077
local terms energy: -153.094864
where:
bonds (distance) C4'-P energy: -32.029
bonds (distance) P-C4' energy: -34.721
flat angles C4'-P-C4' energy: -30.790
flat angles P-C4'-P energy: -23.160
tors. eta vs tors. theta energy: -32.395
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: 5, replica: 4
=====================================
Write number: 325
Temperature: 1.100000
Total energy: -423.850492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.850492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.639185 (E_RNA)
where:
Base-Base interactions energy: -288.389
where: short stacking energy: -130.814
Base-Backbone interact. energy: -0.474
local terms energy: -147.776479
where:
bonds (distance) C4'-P energy: -33.087
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -24.260
flat angles P-C4'-P energy: -23.536
tors. eta vs tors. theta energy: -35.063
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: 3
=====================================
Write number: 325
Temperature: 1.150000
Total energy: -383.407264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -383.407264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.700124 (E_RNA)
where:
Base-Base interactions energy: -260.321
where: short stacking energy: -108.174
Base-Backbone interact. energy: -0.451
local terms energy: -137.927770
where:
bonds (distance) C4'-P energy: -31.834
bonds (distance) P-C4' energy: -28.508
flat angles C4'-P-C4' energy: -30.132
flat angles P-C4'-P energy: -17.811
tors. eta vs tors. theta energy: -29.643
Dist. restrs. and SS energy: 15.293 (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: 5
=====================================
Write number: 325
Temperature: 1.200000
Total energy: -343.685072 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.685072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -356.662950 (E_RNA)
where:
Base-Base interactions energy: -212.451
where: short stacking energy: -91.256
Base-Backbone interact. energy: 1.357
local terms energy: -145.569230
where:
bonds (distance) C4'-P energy: -29.794
bonds (distance) P-C4' energy: -33.214
flat angles C4'-P-C4' energy: -36.856
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -27.636
Dist. restrs. and SS energy: 12.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 325
Temperature: 1.250000
Total energy: -171.549414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.549414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.093985 (E_RNA)
where:
Base-Base interactions energy: -87.689
where: short stacking energy: -37.354
Base-Backbone interact. energy: 0.790
local terms energy: -95.194995
where:
bonds (distance) C4'-P energy: -35.080
bonds (distance) P-C4' energy: -23.331
flat angles C4'-P-C4' energy: -28.590
flat angles P-C4'-P energy: -10.036
tors. eta vs tors. theta energy: 1.842
Dist. restrs. and SS energy: 10.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 325
Temperature: 1.300000
Total energy: -182.556971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.556971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.989589 (E_RNA)
where:
Base-Base interactions energy: -82.951
where: short stacking energy: -57.903
Base-Backbone interact. energy: 0.849
local terms energy: -108.888419
where:
bonds (distance) C4'-P energy: -23.992
bonds (distance) P-C4' energy: -30.611
flat angles C4'-P-C4' energy: -27.573
flat angles P-C4'-P energy: -17.299
tors. eta vs tors. theta energy: -9.414
Dist. restrs. and SS energy: 8.433 (S_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: 325
Temperature: 1.350000
Total energy: -149.087548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.087548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.694184 (E_RNA)
where:
Base-Base interactions energy: -77.020
where: short stacking energy: -49.934
Base-Backbone interact. energy: 4.277
local terms energy: -95.950955
where:
bonds (distance) C4'-P energy: -27.478
bonds (distance) P-C4' energy: -28.482
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -12.578
tors. eta vs tors. theta energy: -3.765
Dist. restrs. and SS energy: 19.607 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 326
Temperature: 0.900000
Total energy: -513.500435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.500435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.135670 (E_RNA)
where:
Base-Base interactions energy: -366.350
where: short stacking energy: -151.634
Base-Backbone interact. energy: -0.724
local terms energy: -155.060760
where:
bonds (distance) C4'-P energy: -27.513
bonds (distance) P-C4' energy: -34.017
flat angles C4'-P-C4' energy: -35.481
flat angles P-C4'-P energy: -20.056
tors. eta vs tors. theta energy: -37.994
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: 2, replica: 1
=====================================
Write number: 326
Temperature: 0.950000
Total energy: -519.059630 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.059630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.379245 (E_RNA)
where:
Base-Base interactions energy: -353.331
where: short stacking energy: -152.663
Base-Backbone interact. energy: -2.872
local terms energy: -175.175848
where:
bonds (distance) C4'-P energy: -32.449
bonds (distance) P-C4' energy: -29.566
flat angles C4'-P-C4' energy: -35.480
flat angles P-C4'-P energy: -27.843
tors. eta vs tors. theta energy: -49.838
Dist. restrs. and SS energy: 12.320 (S_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: 326
Temperature: 1.000000
Total energy: -512.677010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.677010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.840315 (E_RNA)
where:
Base-Base interactions energy: -359.634
where: short stacking energy: -143.141
Base-Backbone interact. energy: -0.799
local terms energy: -164.407614
where:
bonds (distance) C4'-P energy: -32.509
bonds (distance) P-C4' energy: -28.824
flat angles C4'-P-C4' energy: -32.807
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -43.568
Dist. restrs. and SS energy: 12.163 (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: 8
=====================================
Write number: 326
Temperature: 1.050000
Total energy: -444.292376 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.292376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.113605 (E_RNA)
where:
Base-Base interactions energy: -301.884
where: short stacking energy: -119.181
Base-Backbone interact. energy: 0.336
local terms energy: -158.566223
where:
bonds (distance) C4'-P energy: -29.354
bonds (distance) P-C4' energy: -36.354
flat angles C4'-P-C4' energy: -31.083
flat angles P-C4'-P energy: -28.205
tors. eta vs tors. theta energy: -33.569
Dist. restrs. and SS energy: 15.821 (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: 4
=====================================
Write number: 326
Temperature: 1.100000
Total energy: -443.821444 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.821444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.157099 (E_RNA)
where:
Base-Base interactions energy: -306.673
where: short stacking energy: -134.736
Base-Backbone interact. energy: -1.606
local terms energy: -147.362679
where:
bonds (distance) C4'-P energy: -23.727
bonds (distance) P-C4' energy: -21.148
flat angles C4'-P-C4' energy: -35.015
flat angles P-C4'-P energy: -22.565
tors. eta vs tors. theta energy: -44.907
Dist. restrs. and SS energy: 11.336 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 326
Temperature: 1.150000
Total energy: -381.670788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.670788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.473880 (E_RNA)
where:
Base-Base interactions energy: -252.957
where: short stacking energy: -104.520
Base-Backbone interact. energy: -0.600
local terms energy: -140.928479
where:
bonds (distance) C4'-P energy: -24.179
bonds (distance) P-C4' energy: -34.197
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -23.698
tors. eta vs tors. theta energy: -28.874
Dist. restrs. and SS energy: 12.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 326
Temperature: 1.200000
Total energy: -356.193883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.193883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -361.673169 (E_RNA)
where:
Base-Base interactions energy: -217.657
where: short stacking energy: -104.158
Base-Backbone interact. energy: -1.090
local terms energy: -143.005732
where:
bonds (distance) C4'-P energy: -27.574
bonds (distance) P-C4' energy: -28.000
flat angles C4'-P-C4' energy: -32.749
flat angles P-C4'-P energy: -22.709
tors. eta vs tors. theta energy: -31.974
Dist. restrs. and SS energy: 5.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 326
Temperature: 1.250000
Total energy: -166.749325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.749325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.508900 (E_RNA)
where:
Base-Base interactions energy: -76.309
where: short stacking energy: -42.981
Base-Backbone interact. energy: -0.501
local terms energy: -105.699052
where:
bonds (distance) C4'-P energy: -31.444
bonds (distance) P-C4' energy: -21.714
flat angles C4'-P-C4' energy: -25.093
flat angles P-C4'-P energy: -24.578
tors. eta vs tors. theta energy: -2.870
Dist. restrs. and SS energy: 15.760 (S_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: 326
Temperature: 1.300000
Total energy: -150.989461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.989461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.821588 (E_RNA)
where:
Base-Base interactions energy: -70.642
where: short stacking energy: -37.190
Base-Backbone interact. energy: 1.961
local terms energy: -101.126518
where:
bonds (distance) C4'-P energy: -29.107
bonds (distance) P-C4' energy: -30.513
flat angles C4'-P-C4' energy: -26.655
flat angles P-C4'-P energy: -10.925
tors. eta vs tors. theta energy: -3.926
Dist. restrs. and SS energy: 16.832 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.986 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 326
Temperature: 1.350000
Total energy: -153.479277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.479277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.177462 (E_RNA)
where:
Base-Base interactions energy: -77.587
where: short stacking energy: -48.564
Base-Backbone interact. energy: 1.543
local terms energy: -92.133784
where:
bonds (distance) C4'-P energy: -28.894
bonds (distance) P-C4' energy: -27.984
flat angles C4'-P-C4' energy: -23.333
flat angles P-C4'-P energy: -7.476
tors. eta vs tors. theta energy: -4.448
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 327
Temperature: 0.900000
Total energy: -525.612933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.612933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.385995 (E_RNA)
where:
Base-Base interactions energy: -362.707
where: short stacking energy: -148.097
Base-Backbone interact. energy: -4.359
local terms energy: -168.319829
where:
bonds (distance) C4'-P energy: -31.899
bonds (distance) P-C4' energy: -28.513
flat angles C4'-P-C4' energy: -38.188
flat angles P-C4'-P energy: -24.346
tors. eta vs tors. theta energy: -45.373
Dist. restrs. and SS energy: 9.773 (S_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: -531.030536 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.030536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.241655 (E_RNA)
where:
Base-Base interactions energy: -372.313
where: short stacking energy: -148.071
Base-Backbone interact. energy: -1.486
local terms energy: -169.443279
where:
bonds (distance) C4'-P energy: -30.786
bonds (distance) P-C4' energy: -35.884
flat angles C4'-P-C4' energy: -34.838
flat angles P-C4'-P energy: -24.176
tors. eta vs tors. theta energy: -43.759
Dist. restrs. and SS energy: 12.211 (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: 9
=====================================
Write number: 327
Temperature: 1.000000
Total energy: -528.464223 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.464223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.413485 (E_RNA)
where:
Base-Base interactions energy: -368.029
where: short stacking energy: -141.205
Base-Backbone interact. energy: 0.645
local terms energy: -170.030088
where:
bonds (distance) C4'-P energy: -34.682
bonds (distance) P-C4' energy: -33.308
flat angles C4'-P-C4' energy: -37.303
flat angles P-C4'-P energy: -19.768
tors. eta vs tors. theta energy: -44.970
Dist. restrs. and SS energy: 8.949 (S_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: 327
Temperature: 1.050000
Total energy: -455.413808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.413808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.523476 (E_RNA)
where:
Base-Base interactions energy: -304.185
where: short stacking energy: -126.753
Base-Backbone interact. energy: -0.476
local terms energy: -165.008083
where:
bonds (distance) C4'-P energy: -35.121
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -31.520
flat angles P-C4'-P energy: -26.924
tors. eta vs tors. theta energy: -40.214
Dist. restrs. and SS energy: 14.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 327
Temperature: 1.100000
Total energy: -439.405602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.405602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.835358 (E_RNA)
where:
Base-Base interactions energy: -314.339
where: short stacking energy: -120.979
Base-Backbone interact. energy: 0.077
local terms energy: -141.999388
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -26.635
flat angles C4'-P-C4' energy: -23.880
flat angles P-C4'-P energy: -21.167
tors. eta vs tors. theta energy: -37.719
Dist. restrs. and SS energy: 16.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 327
Temperature: 1.150000
Total energy: -387.848626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.848626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.165547 (E_RNA)
where:
Base-Base interactions energy: -267.017
where: short stacking energy: -99.792
Base-Backbone interact. energy: -0.938
local terms energy: -133.210960
where:
bonds (distance) C4'-P energy: -26.907
bonds (distance) P-C4' energy: -31.627
flat angles C4'-P-C4' energy: -29.866
flat angles P-C4'-P energy: -16.624
tors. eta vs tors. theta energy: -28.186
Dist. restrs. and SS energy: 13.317 (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: 327
Temperature: 1.200000
Total energy: -333.753357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -333.753357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.557043 (E_RNA)
where:
Base-Base interactions energy: -207.934
where: short stacking energy: -95.492
Base-Backbone interact. energy: -0.843
local terms energy: -133.780072
where:
bonds (distance) C4'-P energy: -24.053
bonds (distance) P-C4' energy: -36.253
flat angles C4'-P-C4' energy: -30.309
flat angles P-C4'-P energy: -18.073
tors. eta vs tors. theta energy: -25.092
Dist. restrs. and SS energy: 8.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 327
Temperature: 1.250000
Total energy: -182.410188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.410188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.032761 (E_RNA)
where:
Base-Base interactions energy: -96.463
where: short stacking energy: -61.063
Base-Backbone interact. energy: -0.354
local terms energy: -104.215635
where:
bonds (distance) C4'-P energy: -25.048
bonds (distance) P-C4' energy: -32.168
flat angles C4'-P-C4' energy: -28.666
flat angles P-C4'-P energy: -13.009
tors. eta vs tors. theta energy: -5.324
Dist. restrs. and SS energy: 18.623 (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: 6
=====================================
Write number: 327
Temperature: 1.300000
Total energy: -153.290849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.290849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.689864 (E_RNA)
where:
Base-Base interactions energy: -58.532
where: short stacking energy: -49.266
Base-Backbone interact. energy: -1.726
local terms energy: -112.431797
where:
bonds (distance) C4'-P energy: -26.887
bonds (distance) P-C4' energy: -31.322
flat angles C4'-P-C4' energy: -26.293
flat angles P-C4'-P energy: -18.622
tors. eta vs tors. theta energy: -9.308
Dist. restrs. and SS energy: 19.399 (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: 2
=====================================
Write number: 327
Temperature: 1.350000
Total energy: -127.000194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.000194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -139.311964 (E_RNA)
where:
Base-Base interactions energy: -55.482
where: short stacking energy: -35.982
Base-Backbone interact. energy: -1.929
local terms energy: -81.900373
where:
bonds (distance) C4'-P energy: -24.036
bonds (distance) P-C4' energy: -30.956
flat angles C4'-P-C4' energy: -26.527
flat angles P-C4'-P energy: -10.035
tors. eta vs tors. theta energy: 9.653
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 328
Temperature: 0.900000
Total energy: -514.824872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.824872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.019053 (E_RNA)
where:
Base-Base interactions energy: -371.491
where: short stacking energy: -146.952
Base-Backbone interact. energy: -3.029
local terms energy: -152.499143
where:
bonds (distance) C4'-P energy: -23.290
bonds (distance) P-C4' energy: -38.766
flat angles C4'-P-C4' energy: -33.132
flat angles P-C4'-P energy: -18.481
tors. eta vs tors. theta energy: -38.829
Dist. restrs. and SS energy: 12.194 (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: 1
=====================================
Write number: 328
Temperature: 0.950000
Total energy: -521.954759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.954759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.485163 (E_RNA)
where:
Base-Base interactions energy: -370.249
where: short stacking energy: -134.964
Base-Backbone interact. energy: -1.958
local terms energy: -162.544841
where:
bonds (distance) C4'-P energy: -32.052
bonds (distance) P-C4' energy: -29.041
flat angles C4'-P-C4' energy: -35.681
flat angles P-C4'-P energy: -19.229
tors. eta vs tors. theta energy: -46.542
Dist. restrs. and SS energy: 11.530 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 328
Temperature: 1.000000
Total energy: -509.703542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.703542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.679118 (E_RNA)
where:
Base-Base interactions energy: -363.162
where: short stacking energy: -147.299
Base-Backbone interact. energy: -1.125
local terms energy: -157.392906
where:
bonds (distance) C4'-P energy: -30.473
bonds (distance) P-C4' energy: -33.129
flat angles C4'-P-C4' energy: -31.241
flat angles P-C4'-P energy: -20.795
tors. eta vs tors. theta energy: -41.756
Dist. restrs. and SS energy: 11.976 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 328
Temperature: 1.050000
Total energy: -440.906592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.906592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.290464 (E_RNA)
where:
Base-Base interactions energy: -301.022
where: short stacking energy: -123.696
Base-Backbone interact. energy: 0.069
local terms energy: -157.337152
where:
bonds (distance) C4'-P energy: -27.577
bonds (distance) P-C4' energy: -39.092
flat angles C4'-P-C4' energy: -26.928
flat angles P-C4'-P energy: -22.818
tors. eta vs tors. theta energy: -40.922
Dist. restrs. and SS energy: 17.384 (S_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: 328
Temperature: 1.100000
Total energy: -469.411359 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.411359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.110207 (E_RNA)
where:
Base-Base interactions energy: -319.407
where: short stacking energy: -143.065
Base-Backbone interact. energy: 0.327
local terms energy: -167.029730
where:
bonds (distance) C4'-P energy: -35.870
bonds (distance) P-C4' energy: -33.025
flat angles C4'-P-C4' energy: -33.623
flat angles P-C4'-P energy: -17.481
tors. eta vs tors. theta energy: -47.031
Dist. restrs. and SS energy: 16.699 (S_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: 328
Temperature: 1.150000
Total energy: -398.131286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.131286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.545683 (E_RNA)
where:
Base-Base interactions energy: -269.281
where: short stacking energy: -118.059
Base-Backbone interact. energy: -0.938
local terms energy: -138.326267
where:
bonds (distance) C4'-P energy: -19.046
bonds (distance) P-C4' energy: -36.102
flat angles C4'-P-C4' energy: -32.025
flat angles P-C4'-P energy: -21.124
tors. eta vs tors. theta energy: -30.029
Dist. restrs. and SS energy: 10.414 (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: 5
=====================================
Write number: 328
Temperature: 1.200000
Total energy: -287.226164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.226164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.034927 (E_RNA)
where:
Base-Base interactions energy: -191.921
where: short stacking energy: -68.538
Base-Backbone interact. energy: 1.691
local terms energy: -113.805282
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -28.376
flat angles C4'-P-C4' energy: -25.091
flat angles P-C4'-P energy: -18.896
tors. eta vs tors. theta energy: -13.204
Dist. restrs. and SS energy: 16.809 (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: 7
=====================================
Write number: 328
Temperature: 1.250000
Total energy: -209.134649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -209.134649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -218.732716 (E_RNA)
where:
Base-Base interactions energy: -108.823
where: short stacking energy: -57.424
Base-Backbone interact. energy: 0.249
local terms energy: -110.158250
where:
bonds (distance) C4'-P energy: -28.522
bonds (distance) P-C4' energy: -35.050
flat angles C4'-P-C4' energy: -22.408
flat angles P-C4'-P energy: -16.824
tors. eta vs tors. theta energy: -7.355
Dist. restrs. and SS energy: 9.598 (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: 328
Temperature: 1.300000
Total energy: -155.945003 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.945003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.140484 (E_RNA)
where:
Base-Base interactions energy: -74.437
where: short stacking energy: -40.966
Base-Backbone interact. energy: -0.812
local terms energy: -93.891106
where:
bonds (distance) C4'-P energy: -32.140
bonds (distance) P-C4' energy: -27.772
flat angles C4'-P-C4' energy: -19.269
flat angles P-C4'-P energy: -18.635
tors. eta vs tors. theta energy: 3.925
Dist. restrs. and SS energy: 13.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 328
Temperature: 1.350000
Total energy: -171.443941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.443941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.038156 (E_RNA)
where:
Base-Base interactions energy: -101.947
where: short stacking energy: -39.206
Base-Backbone interact. energy: -0.271
local terms energy: -90.170577
where:
bonds (distance) C4'-P energy: -25.214
bonds (distance) P-C4' energy: -24.656
flat angles C4'-P-C4' energy: -21.886
flat angles P-C4'-P energy: -19.836
tors. eta vs tors. theta energy: 1.422
Dist. restrs. and SS energy: 18.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.350 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 329
Temperature: 0.900000
Total energy: -529.088741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.088741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.127129 (E_RNA)
where:
Base-Base interactions energy: -363.724
where: short stacking energy: -146.766
Base-Backbone interact. energy: -0.978
local terms energy: -178.425141
where:
bonds (distance) C4'-P energy: -33.999
bonds (distance) P-C4' energy: -35.367
flat angles C4'-P-C4' energy: -38.231
flat angles P-C4'-P energy: -29.168
tors. eta vs tors. theta energy: -41.661
Dist. restrs. and SS energy: 14.038 (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: 9
=====================================
Write number: 329
Temperature: 0.950000
Total energy: -531.553190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.553190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.160893 (E_RNA)
where:
Base-Base interactions energy: -369.895
where: short stacking energy: -157.751
Base-Backbone interact. energy: 0.336
local terms energy: -170.601427
where:
bonds (distance) C4'-P energy: -32.363
bonds (distance) P-C4' energy: -37.290
flat angles C4'-P-C4' energy: -34.398
flat angles P-C4'-P energy: -21.259
tors. eta vs tors. theta energy: -45.292
Dist. restrs. and SS energy: 8.608 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 329
Temperature: 1.000000
Total energy: -517.502961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.502961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.211955 (E_RNA)
where:
Base-Base interactions energy: -370.735
where: short stacking energy: -127.334
Base-Backbone interact. energy: -3.427
local terms energy: -156.050437
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -32.111
flat angles C4'-P-C4' energy: -32.134
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -45.700
Dist. restrs. and SS energy: 12.709 (S_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: 329
Temperature: 1.050000
Total energy: -468.755441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.755441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.480056 (E_RNA)
where:
Base-Base interactions energy: -310.727
where: short stacking energy: -140.092
Base-Backbone interact. energy: -1.686
local terms energy: -172.066990
where:
bonds (distance) C4'-P energy: -29.834
bonds (distance) P-C4' energy: -39.284
flat angles C4'-P-C4' energy: -37.842
flat angles P-C4'-P energy: -18.504
tors. eta vs tors. theta energy: -46.603
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: 5, replica: 8
=====================================
Write number: 329
Temperature: 1.100000
Total energy: -412.170609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.170609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.855422 (E_RNA)
where:
Base-Base interactions energy: -268.306
where: short stacking energy: -121.536
Base-Backbone interact. energy: -0.125
local terms energy: -157.424532
where:
bonds (distance) C4'-P energy: -27.259
bonds (distance) P-C4' energy: -37.094
flat angles C4'-P-C4' energy: -32.327
flat angles P-C4'-P energy: -18.840
tors. eta vs tors. theta energy: -41.905
Dist. restrs. and SS energy: 13.685 (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: 3
=====================================
Write number: 329
Temperature: 1.150000
Total energy: -390.303408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.303408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.656642 (E_RNA)
where:
Base-Base interactions energy: -261.693
where: short stacking energy: -108.251
Base-Backbone interact. energy: -0.836
local terms energy: -144.126917
where:
bonds (distance) C4'-P energy: -34.071
bonds (distance) P-C4' energy: -31.969
flat angles C4'-P-C4' energy: -32.144
flat angles P-C4'-P energy: -20.809
tors. eta vs tors. theta energy: -25.134
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: 7, replica: 5
=====================================
Write number: 329
Temperature: 1.200000
Total energy: -293.173855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.173855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.975542 (E_RNA)
where:
Base-Base interactions energy: -187.047
where: short stacking energy: -77.792
Base-Backbone interact. energy: 0.775
local terms energy: -116.703594
where:
bonds (distance) C4'-P energy: -23.562
bonds (distance) P-C4' energy: -31.355
flat angles C4'-P-C4' energy: -29.377
flat angles P-C4'-P energy: -18.285
tors. eta vs tors. theta energy: -14.124
Dist. restrs. and SS energy: 9.802 (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: 6
=====================================
Write number: 329
Temperature: 1.250000
Total energy: -202.590502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.590502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.766896 (E_RNA)
where:
Base-Base interactions energy: -107.559
where: short stacking energy: -69.024
Base-Backbone interact. energy: -0.555
local terms energy: -105.652204
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -27.305
flat angles C4'-P-C4' energy: -27.750
flat angles P-C4'-P energy: -17.359
tors. eta vs tors. theta energy: -8.220
Dist. restrs. and SS energy: 11.176 (S_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: 329
Temperature: 1.300000
Total energy: -163.038971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.038971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.765194 (E_RNA)
where:
Base-Base interactions energy: -81.069
where: short stacking energy: -57.644
Base-Backbone interact. energy: 2.086
local terms energy: -99.781604
where:
bonds (distance) C4'-P energy: -34.423
bonds (distance) P-C4' energy: -32.664
flat angles C4'-P-C4' energy: -15.307
flat angles P-C4'-P energy: -14.849
tors. eta vs tors. theta energy: -2.538
Dist. restrs. and SS energy: 15.726 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 329
Temperature: 1.350000
Total energy: -185.536204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.536204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.959426 (E_RNA)
where:
Base-Base interactions energy: -119.492
where: short stacking energy: -59.781
Base-Backbone interact. energy: 0.613
local terms energy: -85.080918
where:
bonds (distance) C4'-P energy: -19.321
bonds (distance) P-C4' energy: -28.236
flat angles C4'-P-C4' energy: -17.727
flat angles P-C4'-P energy: -12.102
tors. eta vs tors. theta energy: -7.695
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 330
Temperature: 0.900000
Total energy: -515.113897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.113897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.227233 (E_RNA)
where:
Base-Base interactions energy: -370.513
where: short stacking energy: -151.864
Base-Backbone interact. energy: 1.179
local terms energy: -155.892796
where:
bonds (distance) C4'-P energy: -28.961
bonds (distance) P-C4' energy: -31.400
flat angles C4'-P-C4' energy: -33.396
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -41.384
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: 9
=====================================
Write number: 330
Temperature: 0.950000
Total energy: -529.026025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.026025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.727994 (E_RNA)
where:
Base-Base interactions energy: -367.752
where: short stacking energy: -150.659
Base-Backbone interact. energy: 0.213
local terms energy: -171.188874
where:
bonds (distance) C4'-P energy: -29.298
bonds (distance) P-C4' energy: -36.725
flat angles C4'-P-C4' energy: -31.284
flat angles P-C4'-P energy: -25.507
tors. eta vs tors. theta energy: -48.375
Dist. restrs. and SS energy: 9.702 (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: 1
=====================================
Write number: 330
Temperature: 1.000000
Total energy: -500.319065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.319065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.024237 (E_RNA)
where:
Base-Base interactions energy: -351.228
where: short stacking energy: -132.795
Base-Backbone interact. energy: -2.496
local terms energy: -159.299630
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -34.581
flat angles C4'-P-C4' energy: -31.364
flat angles P-C4'-P energy: -15.939
tors. eta vs tors. theta energy: -49.324
Dist. restrs. and SS energy: 12.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 330
Temperature: 1.050000
Total energy: -466.906729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.906729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.080585 (E_RNA)
where:
Base-Base interactions energy: -326.176
where: short stacking energy: -139.793
Base-Backbone interact. energy: -1.087
local terms energy: -152.836953
where:
bonds (distance) C4'-P energy: -25.530
bonds (distance) P-C4' energy: -31.657
flat angles C4'-P-C4' energy: -33.490
flat angles P-C4'-P energy: -18.183
tors. eta vs tors. theta energy: -43.978
Dist. restrs. and SS energy: 13.174 (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: 8
=====================================
Write number: 330
Temperature: 1.100000
Total energy: -411.867112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.867112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.130008 (E_RNA)
where:
Base-Base interactions energy: -288.422
where: short stacking energy: -121.707
Base-Backbone interact. energy: -0.570
local terms energy: -140.137555
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -26.086
flat angles P-C4'-P energy: -19.785
tors. eta vs tors. theta energy: -36.443
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: 6, replica: 3
=====================================
Write number: 330
Temperature: 1.150000
Total energy: -374.375572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.375572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.172749 (E_RNA)
where:
Base-Base interactions energy: -242.716
where: short stacking energy: -102.967
Base-Backbone interact. energy: -0.883
local terms energy: -145.573874
where:
bonds (distance) C4'-P energy: -26.486
bonds (distance) P-C4' energy: -37.682
flat angles C4'-P-C4' energy: -28.509
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -34.694
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: 7, replica: 5
=====================================
Write number: 330
Temperature: 1.200000
Total energy: -302.259448 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.259448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.524788 (E_RNA)
where:
Base-Base interactions energy: -193.410
where: short stacking energy: -81.203
Base-Backbone interact. energy: -1.534
local terms energy: -115.581076
where:
bonds (distance) C4'-P energy: -24.177
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -15.811
flat angles P-C4'-P energy: -20.068
tors. eta vs tors. theta energy: -25.205
Dist. restrs. and SS energy: 8.265 (S_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: 330
Temperature: 1.250000
Total energy: -205.159585 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.159585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.918176 (E_RNA)
where:
Base-Base interactions energy: -113.870
where: short stacking energy: -48.965
Base-Backbone interact. energy: -2.066
local terms energy: -98.981766
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -30.081
flat angles C4'-P-C4' energy: -23.626
flat angles P-C4'-P energy: -21.710
tors. eta vs tors. theta energy: -0.342
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: 9, replica: 2
=====================================
Write number: 330
Temperature: 1.300000
Total energy: -197.907499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.907499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.024948 (E_RNA)
where:
Base-Base interactions energy: -101.224
where: short stacking energy: -55.426
Base-Backbone interact. energy: -0.004
local terms energy: -104.201311
where:
bonds (distance) C4'-P energy: -22.675
bonds (distance) P-C4' energy: -39.461
flat angles C4'-P-C4' energy: -24.096
flat angles P-C4'-P energy: -17.162
tors. eta vs tors. theta energy: -0.807
Dist. restrs. and SS energy: 7.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 330
Temperature: 1.350000
Total energy: -161.325532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.325532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.295389 (E_RNA)
where:
Base-Base interactions energy: -73.562
where: short stacking energy: -43.314
Base-Backbone interact. energy: -2.278
local terms energy: -98.455651
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -32.742
flat angles C4'-P-C4' energy: -25.239
flat angles P-C4'-P energy: -12.700
tors. eta vs tors. theta energy: 2.430
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 331
Temperature: 0.900000
Total energy: -519.869402 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.869402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.687445 (E_RNA)
where:
Base-Base interactions energy: -373.042
where: short stacking energy: -137.801
Base-Backbone interact. energy: -1.705
local terms energy: -156.940489
where:
bonds (distance) C4'-P energy: -32.010
bonds (distance) P-C4' energy: -31.277
flat angles C4'-P-C4' energy: -32.283
flat angles P-C4'-P energy: -25.440
tors. eta vs tors. theta energy: -35.930
Dist. restrs. and SS energy: 11.818 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 331
Temperature: 0.950000
Total energy: -547.857620 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.857620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.169250 (E_RNA)
where:
Base-Base interactions energy: -381.898
where: short stacking energy: -145.117
Base-Backbone interact. energy: -2.424
local terms energy: -175.847111
where:
bonds (distance) C4'-P energy: -31.158
bonds (distance) P-C4' energy: -30.501
flat angles C4'-P-C4' energy: -36.976
flat angles P-C4'-P energy: -30.028
tors. eta vs tors. theta energy: -47.185
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: 3, replica: 9
=====================================
Write number: 331
Temperature: 1.000000
Total energy: -498.464253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.464253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.516006 (E_RNA)
where:
Base-Base interactions energy: -332.586
where: short stacking energy: -142.500
Base-Backbone interact. energy: -1.389
local terms energy: -171.541185
where:
bonds (distance) C4'-P energy: -32.930
bonds (distance) P-C4' energy: -30.932
flat angles C4'-P-C4' energy: -37.726
flat angles P-C4'-P energy: -28.243
tors. eta vs tors. theta energy: -41.710
Dist. restrs. and SS energy: 7.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 331
Temperature: 1.050000
Total energy: -445.123393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.123393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.219129 (E_RNA)
where:
Base-Base interactions energy: -303.684
where: short stacking energy: -138.939
Base-Backbone interact. energy: -0.220
local terms energy: -151.314613
where:
bonds (distance) C4'-P energy: -33.176
bonds (distance) P-C4' energy: -25.981
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -16.973
tors. eta vs tors. theta energy: -42.256
Dist. restrs. and SS energy: 10.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 331
Temperature: 1.100000
Total energy: -437.363452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.363452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.714019 (E_RNA)
where:
Base-Base interactions energy: -302.305
where: short stacking energy: -119.377
Base-Backbone interact. energy: -0.474
local terms energy: -148.935269
where:
bonds (distance) C4'-P energy: -28.563
bonds (distance) P-C4' energy: -36.918
flat angles C4'-P-C4' energy: -29.833
flat angles P-C4'-P energy: -21.985
tors. eta vs tors. theta energy: -31.636
Dist. restrs. and SS energy: 14.351 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 331
Temperature: 1.150000
Total energy: -399.583345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.583345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.473326 (E_RNA)
where:
Base-Base interactions energy: -261.698
where: short stacking energy: -102.774
Base-Backbone interact. energy: -0.791
local terms energy: -144.983751
where:
bonds (distance) C4'-P energy: -29.983
bonds (distance) P-C4' energy: -26.757
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -33.180
Dist. restrs. and SS energy: 7.890 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 331
Temperature: 1.200000
Total energy: -253.606703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -253.606703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.762275 (E_RNA)
where:
Base-Base interactions energy: -146.166
where: short stacking energy: -73.552
Base-Backbone interact. energy: -0.693
local terms energy: -117.903814
where:
bonds (distance) C4'-P energy: -25.028
bonds (distance) P-C4' energy: -32.363
flat angles C4'-P-C4' energy: -27.019
flat angles P-C4'-P energy: -22.168
tors. eta vs tors. theta energy: -11.325
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: 8, replica: 2
=====================================
Write number: 331
Temperature: 1.250000
Total energy: -210.578678 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.578678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -222.154672 (E_RNA)
where:
Base-Base interactions energy: -105.542
where: short stacking energy: -59.084
Base-Backbone interact. energy: -0.214
local terms energy: -116.671236
where:
bonds (distance) C4'-P energy: -29.459
bonds (distance) P-C4' energy: -28.335
flat angles C4'-P-C4' energy: -27.245
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -13.542
Dist. restrs. and SS energy: 11.576 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 331
Temperature: 1.300000
Total energy: -212.785502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.785502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.953799 (E_RNA)
where:
Base-Base interactions energy: -110.651
where: short stacking energy: -59.096
Base-Backbone interact. energy: 1.989
local terms energy: -116.291190
where:
bonds (distance) C4'-P energy: -27.613
bonds (distance) P-C4' energy: -29.631
flat angles C4'-P-C4' energy: -29.857
flat angles P-C4'-P energy: -13.502
tors. eta vs tors. theta energy: -15.688
Dist. restrs. and SS energy: 12.168 (S_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: 331
Temperature: 1.350000
Total energy: -130.716096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.716096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.318885 (E_RNA)
where:
Base-Base interactions energy: -74.621
where: short stacking energy: -52.993
Base-Backbone interact. energy: -1.097
local terms energy: -79.426464
where:
bonds (distance) C4'-P energy: -19.684
bonds (distance) P-C4' energy: -27.428
flat angles C4'-P-C4' energy: -13.354
flat angles P-C4'-P energy: -13.616
tors. eta vs tors. theta energy: -5.345
Dist. restrs. and SS energy: 23.603 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.825 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 332
Temperature: 0.900000
Total energy: -547.830286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.830286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.605644 (E_RNA)
where:
Base-Base interactions energy: -390.917
where: short stacking energy: -142.516
Base-Backbone interact. energy: -1.209
local terms energy: -167.479836
where:
bonds (distance) C4'-P energy: -36.876
bonds (distance) P-C4' energy: -30.433
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -25.371
tors. eta vs tors. theta energy: -45.363
Dist. restrs. and SS energy: 11.775 (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: 10
=====================================
Write number: 332
Temperature: 0.950000
Total energy: -492.737019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.737019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.088815 (E_RNA)
where:
Base-Base interactions energy: -350.109
where: short stacking energy: -147.555
Base-Backbone interact. energy: -3.227
local terms energy: -152.752390
where:
bonds (distance) C4'-P energy: -19.723
bonds (distance) P-C4' energy: -29.963
flat angles C4'-P-C4' energy: -37.505
flat angles P-C4'-P energy: -23.035
tors. eta vs tors. theta energy: -42.526
Dist. restrs. and SS energy: 13.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 332
Temperature: 1.000000
Total energy: -497.541019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.541019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.477556 (E_RNA)
where:
Base-Base interactions energy: -344.062
where: short stacking energy: -150.832
Base-Backbone interact. energy: 0.415
local terms energy: -165.830423
where:
bonds (distance) C4'-P energy: -33.572
bonds (distance) P-C4' energy: -35.616
flat angles C4'-P-C4' energy: -28.213
flat angles P-C4'-P energy: -22.325
tors. eta vs tors. theta energy: -46.104
Dist. restrs. and SS energy: 11.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 332
Temperature: 1.050000
Total energy: -442.763082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.763082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -454.517709 (E_RNA)
where:
Base-Base interactions energy: -297.498
where: short stacking energy: -140.270
Base-Backbone interact. energy: -0.269
local terms energy: -156.844722
where:
bonds (distance) C4'-P energy: -33.942
bonds (distance) P-C4' energy: -27.743
flat angles C4'-P-C4' energy: -29.573
flat angles P-C4'-P energy: -22.956
tors. eta vs tors. theta energy: -42.630
Dist. restrs. and SS energy: 11.755 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 332
Temperature: 1.100000
Total energy: -403.193577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.193577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.921305 (E_RNA)
where:
Base-Base interactions energy: -282.328
where: short stacking energy: -99.156
Base-Backbone interact. energy: -1.011
local terms energy: -129.581799
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -28.874
flat angles C4'-P-C4' energy: -28.630
flat angles P-C4'-P energy: -15.487
tors. eta vs tors. theta energy: -25.104
Dist. restrs. and SS energy: 9.728 (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: 8
=====================================
Write number: 332
Temperature: 1.150000
Total energy: -400.987784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.987784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.390142 (E_RNA)
where:
Base-Base interactions energy: -274.685
where: short stacking energy: -118.050
Base-Backbone interact. energy: 0.769
local terms energy: -145.474267
where:
bonds (distance) C4'-P energy: -35.497
bonds (distance) P-C4' energy: -32.939
flat angles C4'-P-C4' energy: -30.402
flat angles P-C4'-P energy: -19.594
tors. eta vs tors. theta energy: -27.042
Dist. restrs. and SS energy: 18.402 (S_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: 332
Temperature: 1.200000
Total energy: -233.992759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.992759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.091462 (E_RNA)
where:
Base-Base interactions energy: -125.433
where: short stacking energy: -54.411
Base-Backbone interact. energy: 0.002
local terms energy: -122.373243
where:
bonds (distance) C4'-P energy: -30.730
bonds (distance) P-C4' energy: -30.643
flat angles C4'-P-C4' energy: -28.988
flat angles P-C4'-P energy: -19.553
tors. eta vs tors. theta energy: -12.460
Dist. restrs. and SS energy: 13.099 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.713 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 332
Temperature: 1.250000
Total energy: -216.494170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.494170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.106434 (E_RNA)
where:
Base-Base interactions energy: -137.931
where: short stacking energy: -60.351
Base-Backbone interact. energy: 0.643
local terms energy: -91.819063
where:
bonds (distance) C4'-P energy: -30.642
bonds (distance) P-C4' energy: -29.105
flat angles C4'-P-C4' energy: -24.296
flat angles P-C4'-P energy: -11.043
tors. eta vs tors. theta energy: 3.267
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: 9, replica: 6
=====================================
Write number: 332
Temperature: 1.300000
Total energy: -195.381095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.381095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -211.763287 (E_RNA)
where:
Base-Base interactions energy: -114.977
where: short stacking energy: -53.351
Base-Backbone interact. energy: 0.398
local terms energy: -97.183613
where:
bonds (distance) C4'-P energy: -29.619
bonds (distance) P-C4' energy: -27.952
flat angles C4'-P-C4' energy: -26.081
flat angles P-C4'-P energy: -15.784
tors. eta vs tors. theta energy: 2.252
Dist. restrs. and SS energy: 16.382 (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: 7
=====================================
Write number: 332
Temperature: 1.350000
Total energy: -143.844671 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.844671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.735829 (E_RNA)
where:
Base-Base interactions energy: -67.065
where: short stacking energy: -49.322
Base-Backbone interact. energy: -0.744
local terms energy: -91.927193
where:
bonds (distance) C4'-P energy: -24.622
bonds (distance) P-C4' energy: -32.352
flat angles C4'-P-C4' energy: -20.920
flat angles P-C4'-P energy: -16.397
tors. eta vs tors. theta energy: 2.363
Dist. restrs. and SS energy: 15.891 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 333
Temperature: 0.900000
Total energy: -536.536543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.536543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.021024 (E_RNA)
where:
Base-Base interactions energy: -377.863
where: short stacking energy: -137.187
Base-Backbone interact. energy: -0.651
local terms energy: -171.248249
where:
bonds (distance) C4'-P energy: -33.809
bonds (distance) P-C4' energy: -33.963
flat angles C4'-P-C4' energy: -30.214
flat angles P-C4'-P energy: -24.369
tors. eta vs tors. theta energy: -48.894
Dist. restrs. and SS energy: 12.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 333
Temperature: 0.950000
Total energy: -521.993175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.993175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.934571 (E_RNA)
where:
Base-Base interactions energy: -383.677
where: short stacking energy: -150.568
Base-Backbone interact. energy: 4.353
local terms energy: -152.610420
where:
bonds (distance) C4'-P energy: -30.882
bonds (distance) P-C4' energy: -22.752
flat angles C4'-P-C4' energy: -31.940
flat angles P-C4'-P energy: -21.587
tors. eta vs tors. theta energy: -45.450
Dist. restrs. and SS energy: 9.941 (S_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: 333
Temperature: 1.000000
Total energy: -453.801607 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.801607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.063948 (E_RNA)
where:
Base-Base interactions energy: -320.061
where: short stacking energy: -121.101
Base-Backbone interact. energy: -2.135
local terms energy: -145.867910
where:
bonds (distance) C4'-P energy: -33.355
bonds (distance) P-C4' energy: -29.326
flat angles C4'-P-C4' energy: -38.883
flat angles P-C4'-P energy: -12.057
tors. eta vs tors. theta energy: -32.247
Dist. restrs. and SS energy: 14.262 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 333
Temperature: 1.050000
Total energy: -458.719863 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -458.719863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.789221 (E_RNA)
where:
Base-Base interactions energy: -319.396
where: short stacking energy: -126.653
Base-Backbone interact. energy: 0.956
local terms energy: -154.349388
where:
bonds (distance) C4'-P energy: -29.590
bonds (distance) P-C4' energy: -31.386
flat angles C4'-P-C4' energy: -39.724
flat angles P-C4'-P energy: -13.227
tors. eta vs tors. theta energy: -40.422
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: 5, replica: 3
=====================================
Write number: 333
Temperature: 1.100000
Total energy: -427.524752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.524752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.588702 (E_RNA)
where:
Base-Base interactions energy: -299.340
where: short stacking energy: -111.644
Base-Backbone interact. energy: -0.511
local terms energy: -138.816230
where:
bonds (distance) C4'-P energy: -35.068
bonds (distance) P-C4' energy: -25.765
flat angles C4'-P-C4' energy: -27.857
flat angles P-C4'-P energy: -18.208
tors. eta vs tors. theta energy: -31.919
Dist. restrs. and SS energy: 11.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 333
Temperature: 1.150000
Total energy: -398.417084 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.417084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.223958 (E_RNA)
where:
Base-Base interactions energy: -277.976
where: short stacking energy: -111.263
Base-Backbone interact. energy: -0.167
local terms energy: -139.865036
where:
bonds (distance) C4'-P energy: -28.505
bonds (distance) P-C4' energy: -24.777
flat angles C4'-P-C4' energy: -36.439
flat angles P-C4'-P energy: -22.238
tors. eta vs tors. theta energy: -27.905
Dist. restrs. and SS energy: 17.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 333
Temperature: 1.200000
Total energy: -250.129383 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.129383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.741132 (E_RNA)
where:
Base-Base interactions energy: -148.348
where: short stacking energy: -49.708
Base-Backbone interact. energy: 0.751
local terms energy: -116.143958
where:
bonds (distance) C4'-P energy: -28.906
bonds (distance) P-C4' energy: -35.262
flat angles C4'-P-C4' energy: -25.248
flat angles P-C4'-P energy: -20.671
tors. eta vs tors. theta energy: -6.056
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: 8, replica: 6
=====================================
Write number: 333
Temperature: 1.250000
Total energy: -148.718807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.718807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.301785 (E_RNA)
where:
Base-Base interactions energy: -61.812
where: short stacking energy: -45.799
Base-Backbone interact. energy: 3.736
local terms energy: -101.226099
where:
bonds (distance) C4'-P energy: -33.308
bonds (distance) P-C4' energy: -29.478
flat angles C4'-P-C4' energy: -26.541
flat angles P-C4'-P energy: -10.702
tors. eta vs tors. theta energy: -1.196
Dist. restrs. and SS energy: 10.583 (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: 2
=====================================
Write number: 333
Temperature: 1.300000
Total energy: -143.467566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.467566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.378409 (E_RNA)
where:
Base-Base interactions energy: -50.645
where: short stacking energy: -45.025
Base-Backbone interact. energy: -0.707
local terms energy: -109.025785
where:
bonds (distance) C4'-P energy: -28.769
bonds (distance) P-C4' energy: -29.199
flat angles C4'-P-C4' energy: -31.265
flat angles P-C4'-P energy: -20.335
tors. eta vs tors. theta energy: 0.541
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: 10, replica: 7
=====================================
Write number: 333
Temperature: 1.350000
Total energy: -166.833472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.833472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.460807 (E_RNA)
where:
Base-Base interactions energy: -87.717
where: short stacking energy: -40.651
Base-Backbone interact. energy: -1.076
local terms energy: -93.667963
where:
bonds (distance) C4'-P energy: -32.666
bonds (distance) P-C4' energy: -22.510
flat angles C4'-P-C4' energy: -21.796
flat angles P-C4'-P energy: -20.786
tors. eta vs tors. theta energy: 4.090
Dist. restrs. and SS energy: 15.627 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 334
Temperature: 0.900000
Total energy: -537.685275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.685275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.225683 (E_RNA)
where:
Base-Base interactions energy: -374.935
where: short stacking energy: -133.208
Base-Backbone interact. energy: 0.446
local terms energy: -177.874388
where:
bonds (distance) C4'-P energy: -40.507
bonds (distance) P-C4' energy: -34.618
flat angles C4'-P-C4' energy: -32.249
flat angles P-C4'-P energy: -26.053
tors. eta vs tors. theta energy: -44.447
Dist. restrs. and SS energy: 13.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.138 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 334
Temperature: 0.950000
Total energy: -518.021185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.021185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.231962 (E_RNA)
where:
Base-Base interactions energy: -362.697
where: short stacking energy: -149.492
Base-Backbone interact. energy: 1.680
local terms energy: -167.214492
where:
bonds (distance) C4'-P energy: -37.581
bonds (distance) P-C4' energy: -23.685
flat angles C4'-P-C4' energy: -34.137
flat angles P-C4'-P energy: -22.373
tors. eta vs tors. theta energy: -49.439
Dist. restrs. and SS energy: 10.211 (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: 10
=====================================
Write number: 334
Temperature: 1.000000
Total energy: -478.201712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.201712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.561637 (E_RNA)
where:
Base-Base interactions energy: -336.825
where: short stacking energy: -127.574
Base-Backbone interact. energy: -0.122
local terms energy: -155.614800
where:
bonds (distance) C4'-P energy: -29.467
bonds (distance) P-C4' energy: -32.919
flat angles C4'-P-C4' energy: -35.508
flat angles P-C4'-P energy: -22.874
tors. eta vs tors. theta energy: -34.847
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: 4, replica: 4
=====================================
Write number: 334
Temperature: 1.050000
Total energy: -457.497174 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.497174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.349032 (E_RNA)
where:
Base-Base interactions energy: -308.872
where: short stacking energy: -127.793
Base-Backbone interact. energy: -0.634
local terms energy: -159.843083
where:
bonds (distance) C4'-P energy: -31.148
bonds (distance) P-C4' energy: -29.581
flat angles C4'-P-C4' energy: -33.767
flat angles P-C4'-P energy: -22.544
tors. eta vs tors. theta energy: -42.804
Dist. restrs. and SS energy: 11.852 (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: 3
=====================================
Write number: 334
Temperature: 1.100000
Total energy: -437.040608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.040608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.294487 (E_RNA)
where:
Base-Base interactions energy: -298.511
where: short stacking energy: -118.209
Base-Backbone interact. energy: -0.941
local terms energy: -148.842249
where:
bonds (distance) C4'-P energy: -32.452
bonds (distance) P-C4' energy: -31.254
flat angles C4'-P-C4' energy: -34.690
flat angles P-C4'-P energy: -19.555
tors. eta vs tors. theta energy: -30.891
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: 6, replica: 8
=====================================
Write number: 334
Temperature: 1.150000
Total energy: -403.429623 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.429623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.201965 (E_RNA)
where:
Base-Base interactions energy: -283.840
where: short stacking energy: -122.950
Base-Backbone interact. energy: 1.379
local terms energy: -137.740338
where:
bonds (distance) C4'-P energy: -26.995
bonds (distance) P-C4' energy: -28.333
flat angles C4'-P-C4' energy: -28.952
flat angles P-C4'-P energy: -21.903
tors. eta vs tors. theta energy: -31.558
Dist. restrs. and SS energy: 16.772 (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: 5
=====================================
Write number: 334
Temperature: 1.200000
Total energy: -295.951561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.951561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.019099 (E_RNA)
where:
Base-Base interactions energy: -183.852
where: short stacking energy: -77.632
Base-Backbone interact. energy: -0.684
local terms energy: -126.482934
where:
bonds (distance) C4'-P energy: -38.499
bonds (distance) P-C4' energy: -28.134
flat angles C4'-P-C4' energy: -26.196
flat angles P-C4'-P energy: -19.519
tors. eta vs tors. theta energy: -14.133
Dist. restrs. and SS energy: 15.068 (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: 334
Temperature: 1.250000
Total energy: -158.484772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.484772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.816207 (E_RNA)
where:
Base-Base interactions energy: -94.718
where: short stacking energy: -51.698
Base-Backbone interact. energy: -0.909
local terms energy: -88.189300
where:
bonds (distance) C4'-P energy: -23.696
bonds (distance) P-C4' energy: -29.394
flat angles C4'-P-C4' energy: -25.268
flat angles P-C4'-P energy: -12.469
tors. eta vs tors. theta energy: 2.638
Dist. restrs. and SS energy: 25.331 (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: 7
=====================================
Write number: 334
Temperature: 1.300000
Total energy: -141.139681 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.139681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.040704 (E_RNA)
where:
Base-Base interactions energy: -64.500
where: short stacking energy: -31.749
Base-Backbone interact. energy: -0.243
local terms energy: -95.298198
where:
bonds (distance) C4'-P energy: -24.907
bonds (distance) P-C4' energy: -30.044
flat angles C4'-P-C4' energy: -29.789
flat angles P-C4'-P energy: -15.022
tors. eta vs tors. theta energy: 4.464
Dist. restrs. and SS energy: 18.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 334
Temperature: 1.350000
Total energy: -140.054127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.054127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.229292 (E_RNA)
where:
Base-Base interactions energy: -68.199
where: short stacking energy: -42.425
Base-Backbone interact. energy: -1.126
local terms energy: -79.904687
where:
bonds (distance) C4'-P energy: -24.418
bonds (distance) P-C4' energy: -27.674
flat angles C4'-P-C4' energy: -17.827
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: 8.848
Dist. restrs. and SS energy: 9.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 335
Temperature: 0.900000
Total energy: -534.808895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.808895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.706207 (E_RNA)
where:
Base-Base interactions energy: -379.012
where: short stacking energy: -137.895
Base-Backbone interact. energy: -2.109
local terms energy: -165.663468
where:
bonds (distance) C4'-P energy: -27.941
bonds (distance) P-C4' energy: -33.585
flat angles C4'-P-C4' energy: -34.143
flat angles P-C4'-P energy: -24.402
tors. eta vs tors. theta energy: -45.592
Dist. restrs. and SS energy: 11.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 335
Temperature: 0.950000
Total energy: -530.095336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.095336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.471723 (E_RNA)
where:
Base-Base interactions energy: -373.186
where: short stacking energy: -148.010
Base-Backbone interact. energy: 1.809
local terms energy: -170.095018
where:
bonds (distance) C4'-P energy: -34.331
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -34.146
flat angles P-C4'-P energy: -24.602
tors. eta vs tors. theta energy: -44.877
Dist. restrs. and SS energy: 11.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 335
Temperature: 1.000000
Total energy: -477.850112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.850112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.012013 (E_RNA)
where:
Base-Base interactions energy: -352.227
where: short stacking energy: -122.982
Base-Backbone interact. energy: -1.497
local terms energy: -139.287820
where:
bonds (distance) C4'-P energy: -30.840
bonds (distance) P-C4' energy: -20.084
flat angles C4'-P-C4' energy: -30.934
flat angles P-C4'-P energy: -25.837
tors. eta vs tors. theta energy: -31.593
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: 4
=====================================
Write number: 335
Temperature: 1.050000
Total energy: -476.178911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.178911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.860312 (E_RNA)
where:
Base-Base interactions energy: -323.809
where: short stacking energy: -142.203
Base-Backbone interact. energy: -1.307
local terms energy: -163.745225
where:
bonds (distance) C4'-P energy: -37.249
bonds (distance) P-C4' energy: -29.441
flat angles C4'-P-C4' energy: -30.129
flat angles P-C4'-P energy: -22.730
tors. eta vs tors. theta energy: -44.197
Dist. restrs. and SS energy: 12.681 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 335
Temperature: 1.100000
Total energy: -416.796610 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.796610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.807574 (E_RNA)
where:
Base-Base interactions energy: -286.511
where: short stacking energy: -108.601
Base-Backbone interact. energy: -0.302
local terms energy: -137.994383
where:
bonds (distance) C4'-P energy: -27.422
bonds (distance) P-C4' energy: -28.903
flat angles C4'-P-C4' energy: -29.536
flat angles P-C4'-P energy: -28.044
tors. eta vs tors. theta energy: -24.088
Dist. restrs. and SS energy: 8.011 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 335
Temperature: 1.150000
Total energy: -387.681256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.681256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -404.874109 (E_RNA)
where:
Base-Base interactions energy: -275.749
where: short stacking energy: -109.014
Base-Backbone interact. energy: -0.386
local terms energy: -128.739792
where:
bonds (distance) C4'-P energy: -24.047
bonds (distance) P-C4' energy: -35.065
flat angles C4'-P-C4' energy: -29.290
flat angles P-C4'-P energy: -10.176
tors. eta vs tors. theta energy: -30.163
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: 7, replica: 5
=====================================
Write number: 335
Temperature: 1.200000
Total energy: -270.331090 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.331090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.532950 (E_RNA)
where:
Base-Base interactions energy: -165.092
where: short stacking energy: -73.395
Base-Backbone interact. energy: -1.732
local terms energy: -114.709307
where:
bonds (distance) C4'-P energy: -31.799
bonds (distance) P-C4' energy: -29.468
flat angles C4'-P-C4' energy: -22.696
flat angles P-C4'-P energy: -17.828
tors. eta vs tors. theta energy: -12.917
Dist. restrs. and SS energy: 11.202 (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: 7
=====================================
Write number: 335
Temperature: 1.250000
Total energy: -171.030224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.030224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.158919 (E_RNA)
where:
Base-Base interactions energy: -80.318
where: short stacking energy: -51.003
Base-Backbone interact. energy: -1.111
local terms energy: -107.729875
where:
bonds (distance) C4'-P energy: -28.809
bonds (distance) P-C4' energy: -33.445
flat angles C4'-P-C4' energy: -21.734
flat angles P-C4'-P energy: -16.419
tors. eta vs tors. theta energy: -7.324
Dist. restrs. and SS energy: 18.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 335
Temperature: 1.300000
Total energy: -148.361309 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.361309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.647858 (E_RNA)
where:
Base-Base interactions energy: -61.088
where: short stacking energy: -40.969
Base-Backbone interact. energy: -1.096
local terms energy: -107.464200
where:
bonds (distance) C4'-P energy: -38.530
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -19.015
flat angles P-C4'-P energy: -11.856
tors. eta vs tors. theta energy: -6.330
Dist. restrs. and SS energy: 21.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 335
Temperature: 1.350000
Total energy: -141.872708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.872708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.204800 (E_RNA)
where:
Base-Base interactions energy: -77.464
where: short stacking energy: -52.967
Base-Backbone interact. energy: -0.250
local terms energy: -84.491060
where:
bonds (distance) C4'-P energy: -22.817
bonds (distance) P-C4' energy: -31.905
flat angles C4'-P-C4' energy: -20.979
flat angles P-C4'-P energy: -9.503
tors. eta vs tors. theta energy: 0.713
Dist. restrs. and SS energy: 20.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 336
Temperature: 0.900000
Total energy: -532.191317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.191317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.855563 (E_RNA)
where:
Base-Base interactions energy: -364.096
where: short stacking energy: -154.392
Base-Backbone interact. energy: 1.754
local terms energy: -180.513440
where:
bonds (distance) C4'-P energy: -30.672
bonds (distance) P-C4' energy: -40.069
flat angles C4'-P-C4' energy: -36.070
flat angles P-C4'-P energy: -27.292
tors. eta vs tors. theta energy: -46.411
Dist. restrs. and SS energy: 10.664 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 336
Temperature: 0.950000
Total energy: -530.321268 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.321268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.659934 (E_RNA)
where:
Base-Base interactions energy: -376.253
where: short stacking energy: -143.357
Base-Backbone interact. energy: -1.195
local terms energy: -165.211623
where:
bonds (distance) C4'-P energy: -31.382
bonds (distance) P-C4' energy: -29.440
flat angles C4'-P-C4' energy: -36.141
flat angles P-C4'-P energy: -20.541
tors. eta vs tors. theta energy: -47.708
Dist. restrs. and SS energy: 12.339 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 336
Temperature: 1.000000
Total energy: -456.534257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.534257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.744675 (E_RNA)
where:
Base-Base interactions energy: -306.897
where: short stacking energy: -136.241
Base-Backbone interact. energy: 0.603
local terms energy: -161.451032
where:
bonds (distance) C4'-P energy: -29.111
bonds (distance) P-C4' energy: -35.047
flat angles C4'-P-C4' energy: -35.762
flat angles P-C4'-P energy: -15.726
tors. eta vs tors. theta energy: -45.804
Dist. restrs. and SS energy: 11.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 336
Temperature: 1.050000
Total energy: -461.693381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.693381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.237929 (E_RNA)
where:
Base-Base interactions energy: -325.149
where: short stacking energy: -123.240
Base-Backbone interact. energy: -1.183
local terms energy: -150.906688
where:
bonds (distance) C4'-P energy: -27.127
bonds (distance) P-C4' energy: -35.014
flat angles C4'-P-C4' energy: -33.569
flat angles P-C4'-P energy: -13.628
tors. eta vs tors. theta energy: -41.568
Dist. restrs. and SS energy: 15.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 336
Temperature: 1.100000
Total energy: -411.082477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.082477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.132227 (E_RNA)
where:
Base-Base interactions energy: -284.162
where: short stacking energy: -121.286
Base-Backbone interact. energy: -0.376
local terms energy: -147.593790
where:
bonds (distance) C4'-P energy: -35.141
bonds (distance) P-C4' energy: -30.063
flat angles C4'-P-C4' energy: -28.799
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -28.799
Dist. restrs. and SS energy: 21.050 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 336
Temperature: 1.150000
Total energy: -405.120665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.120665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.135641 (E_RNA)
where:
Base-Base interactions energy: -278.984
where: short stacking energy: -95.415
Base-Backbone interact. energy: -1.050
local terms energy: -137.776625
where:
bonds (distance) C4'-P energy: -27.606
bonds (distance) P-C4' energy: -35.382
flat angles C4'-P-C4' energy: -31.584
flat angles P-C4'-P energy: -25.193
tors. eta vs tors. theta energy: -18.012
Dist. restrs. and SS energy: 11.015 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.675 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 336
Temperature: 1.200000
Total energy: -320.554482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.554482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.961619 (E_RNA)
where:
Base-Base interactions energy: -194.038
where: short stacking energy: -88.284
Base-Backbone interact. energy: -0.300
local terms energy: -136.729217
where:
bonds (distance) C4'-P energy: -26.593
bonds (distance) P-C4' energy: -33.326
flat angles C4'-P-C4' energy: -32.961
flat angles P-C4'-P energy: -17.022
tors. eta vs tors. theta energy: -26.827
Dist. restrs. and SS energy: 7.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.106 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 336
Temperature: 1.250000
Total energy: -267.023667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.023667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.508475 (E_RNA)
where:
Base-Base interactions energy: -180.409
where: short stacking energy: -63.446
Base-Backbone interact. energy: 0.657
local terms energy: -107.756164
where:
bonds (distance) C4'-P energy: -28.278
bonds (distance) P-C4' energy: -23.518
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -20.463
tors. eta vs tors. theta energy: -6.936
Dist. restrs. and SS energy: 20.485 (S_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: -153.287867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.287867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.149388 (E_RNA)
where:
Base-Base interactions energy: -59.473
where: short stacking energy: -50.435
Base-Backbone interact. energy: -0.714
local terms energy: -106.962347
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -31.362
flat angles C4'-P-C4' energy: -29.416
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: 1.618
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: 10, replica: 2
=====================================
Write number: 336
Temperature: 1.350000
Total energy: -198.328381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.328381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.392163 (E_RNA)
where:
Base-Base interactions energy: -111.351
where: short stacking energy: -52.098
Base-Backbone interact. energy: -1.976
local terms energy: -97.065308
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -30.281
flat angles C4'-P-C4' energy: -23.419
flat angles P-C4'-P energy: -14.704
tors. eta vs tors. theta energy: -0.631
Dist. restrs. and SS energy: 12.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 337
Temperature: 0.900000
Total energy: -532.453712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.453712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.143036 (E_RNA)
where:
Base-Base interactions energy: -371.246
where: short stacking energy: -156.151
Base-Backbone interact. energy: 2.100
local terms energy: -173.997101
where:
bonds (distance) C4'-P energy: -31.562
bonds (distance) P-C4' energy: -36.172
flat angles C4'-P-C4' energy: -34.007
flat angles P-C4'-P energy: -25.834
tors. eta vs tors. theta energy: -46.422
Dist. restrs. and SS energy: 10.689 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 337
Temperature: 0.950000
Total energy: -515.685477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.685477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.142454 (E_RNA)
where:
Base-Base interactions energy: -361.401
where: short stacking energy: -136.277
Base-Backbone interact. energy: -0.973
local terms energy: -164.768174
where:
bonds (distance) C4'-P energy: -30.813
bonds (distance) P-C4' energy: -29.609
flat angles C4'-P-C4' energy: -40.282
flat angles P-C4'-P energy: -18.199
tors. eta vs tors. theta energy: -45.865
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: 3, replica: 4
=====================================
Write number: 337
Temperature: 1.000000
Total energy: -465.751633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.751633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.620079 (E_RNA)
where:
Base-Base interactions energy: -311.014
where: short stacking energy: -130.459
Base-Backbone interact. energy: 0.468
local terms energy: -168.074030
where:
bonds (distance) C4'-P energy: -32.899
bonds (distance) P-C4' energy: -30.843
flat angles C4'-P-C4' energy: -37.837
flat angles P-C4'-P energy: -22.292
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 12.868 (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: 337
Temperature: 1.050000
Total energy: -484.905553 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.905553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.329343 (E_RNA)
where:
Base-Base interactions energy: -341.282
where: short stacking energy: -128.819
Base-Backbone interact. energy: -1.161
local terms energy: -153.885949
where:
bonds (distance) C4'-P energy: -28.186
bonds (distance) P-C4' energy: -31.190
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -25.488
tors. eta vs tors. theta energy: -37.005
Dist. restrs. and SS energy: 11.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 337
Temperature: 1.100000
Total energy: -433.954915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.954915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.138464 (E_RNA)
where:
Base-Base interactions energy: -313.013
where: short stacking energy: -106.801
Base-Backbone interact. energy: 0.164
local terms energy: -136.878672
where:
bonds (distance) C4'-P energy: -27.977
bonds (distance) P-C4' energy: -26.856
flat angles C4'-P-C4' energy: -32.244
flat angles P-C4'-P energy: -25.660
tors. eta vs tors. theta energy: -24.142
Dist. restrs. and SS energy: 15.184 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.589 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 337
Temperature: 1.150000
Total energy: -423.124242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.124242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.611975 (E_RNA)
where:
Base-Base interactions energy: -294.203
where: short stacking energy: -113.616
Base-Backbone interact. energy: -0.366
local terms energy: -138.070640
where:
bonds (distance) C4'-P energy: -27.639
bonds (distance) P-C4' energy: -34.494
flat angles C4'-P-C4' energy: -29.044
flat angles P-C4'-P energy: -19.982
tors. eta vs tors. theta energy: -26.911
Dist. restrs. and SS energy: 9.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 337
Temperature: 1.200000
Total energy: -325.711199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.711199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -334.617280 (E_RNA)
where:
Base-Base interactions energy: -196.166
where: short stacking energy: -89.631
Base-Backbone interact. energy: -0.289
local terms energy: -138.162664
where:
bonds (distance) C4'-P energy: -34.327
bonds (distance) P-C4' energy: -33.343
flat angles C4'-P-C4' energy: -31.142
flat angles P-C4'-P energy: -21.212
tors. eta vs tors. theta energy: -18.139
Dist. restrs. and SS energy: 8.906 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 337
Temperature: 1.250000
Total energy: -250.119304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.119304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.070019 (E_RNA)
where:
Base-Base interactions energy: -148.167
where: short stacking energy: -67.811
Base-Backbone interact. energy: -1.264
local terms energy: -106.638487
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -29.034
flat angles C4'-P-C4' energy: -26.582
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -6.508
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: 9, replica: 6
=====================================
Write number: 337
Temperature: 1.300000
Total energy: -177.569925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.569925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.001541 (E_RNA)
where:
Base-Base interactions energy: -98.489
where: short stacking energy: -53.334
Base-Backbone interact. energy: 0.512
local terms energy: -90.025316
where:
bonds (distance) C4'-P energy: -29.632
bonds (distance) P-C4' energy: -29.937
flat angles C4'-P-C4' energy: -18.296
flat angles P-C4'-P energy: -8.445
tors. eta vs tors. theta energy: -3.716
Dist. restrs. and SS energy: 10.432 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 337
Temperature: 1.350000
Total energy: -167.858948 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.858948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.996712 (E_RNA)
where:
Base-Base interactions energy: -81.941
where: short stacking energy: -32.079
Base-Backbone interact. energy: -0.743
local terms energy: -100.313286
where:
bonds (distance) C4'-P energy: -24.434
bonds (distance) P-C4' energy: -30.634
flat angles C4'-P-C4' energy: -30.075
flat angles P-C4'-P energy: -16.682
tors. eta vs tors. theta energy: 1.511
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 338
Temperature: 0.900000
Total energy: -533.045897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.045897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.192075 (E_RNA)
where:
Base-Base interactions energy: -365.766
where: short stacking energy: -153.009
Base-Backbone interact. energy: -1.063
local terms energy: -178.363336
where:
bonds (distance) C4'-P energy: -33.294
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -35.643
flat angles P-C4'-P energy: -25.217
tors. eta vs tors. theta energy: -48.849
Dist. restrs. and SS energy: 12.146 (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: 1
=====================================
Write number: 338
Temperature: 0.950000
Total energy: -486.815944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.815944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.565684 (E_RNA)
where:
Base-Base interactions energy: -335.763
where: short stacking energy: -135.754
Base-Backbone interact. energy: -1.386
local terms energy: -160.416642
where:
bonds (distance) C4'-P energy: -31.258
bonds (distance) P-C4' energy: -30.312
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -23.140
tors. eta vs tors. theta energy: -43.601
Dist. restrs. and SS energy: 10.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 338
Temperature: 1.000000
Total energy: -494.350732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.350732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.892133 (E_RNA)
where:
Base-Base interactions energy: -340.323
where: short stacking energy: -135.395
Base-Backbone interact. energy: -1.892
local terms energy: -165.676587
where:
bonds (distance) C4'-P energy: -34.802
bonds (distance) P-C4' energy: -33.476
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -26.264
tors. eta vs tors. theta energy: -39.787
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: 4
=====================================
Write number: 338
Temperature: 1.050000
Total energy: -469.696310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.696310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.639200 (E_RNA)
where:
Base-Base interactions energy: -324.233
where: short stacking energy: -142.956
Base-Backbone interact. energy: -0.040
local terms energy: -157.366646
where:
bonds (distance) C4'-P energy: -30.671
bonds (distance) P-C4' energy: -32.973
flat angles C4'-P-C4' energy: -34.294
flat angles P-C4'-P energy: -21.265
tors. eta vs tors. theta energy: -38.163
Dist. restrs. and SS energy: 11.943 (S_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: 338
Temperature: 1.100000
Total energy: -433.768997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.768997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.091269 (E_RNA)
where:
Base-Base interactions energy: -326.467
where: short stacking energy: -109.863
Base-Backbone interact. energy: -2.364
local terms energy: -121.260824
where:
bonds (distance) C4'-P energy: -24.588
bonds (distance) P-C4' energy: -16.322
flat angles C4'-P-C4' energy: -23.517
flat angles P-C4'-P energy: -26.354
tors. eta vs tors. theta energy: -30.480
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: 6, replica: 3
=====================================
Write number: 338
Temperature: 1.150000
Total energy: -428.212633 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.212633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.210086 (E_RNA)
where:
Base-Base interactions energy: -304.884
where: short stacking energy: -116.790
Base-Backbone interact. energy: -0.907
local terms energy: -134.419518
where:
bonds (distance) C4'-P energy: -27.969
bonds (distance) P-C4' energy: -33.481
flat angles C4'-P-C4' energy: -22.105
flat angles P-C4'-P energy: -24.146
tors. eta vs tors. theta energy: -26.719
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: 7, replica: 5
=====================================
Write number: 338
Temperature: 1.200000
Total energy: -343.439136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.439136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.838839 (E_RNA)
where:
Base-Base interactions energy: -222.936
where: short stacking energy: -103.302
Base-Backbone interact. energy: 5.762
local terms energy: -134.665315
where:
bonds (distance) C4'-P energy: -30.865
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -26.560
flat angles P-C4'-P energy: -21.605
tors. eta vs tors. theta energy: -27.056
Dist. restrs. and SS energy: 8.400 (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: 7
=====================================
Write number: 338
Temperature: 1.250000
Total energy: -166.934481 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.934481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.593217 (E_RNA)
where:
Base-Base interactions energy: -68.513
where: short stacking energy: -53.253
Base-Backbone interact. energy: -0.048
local terms energy: -112.175446
where:
bonds (distance) C4'-P energy: -33.308
bonds (distance) P-C4' energy: -35.078
flat angles C4'-P-C4' energy: -24.465
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -0.048
Dist. restrs. and SS energy: 13.659 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 338
Temperature: 1.300000
Total energy: -135.515635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.515635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.688454 (E_RNA)
where:
Base-Base interactions energy: -73.344
where: short stacking energy: -48.509
Base-Backbone interact. energy: -1.352
local terms energy: -75.993023
where:
bonds (distance) C4'-P energy: -15.144
bonds (distance) P-C4' energy: -28.828
flat angles C4'-P-C4' energy: -25.268
flat angles P-C4'-P energy: -6.450
tors. eta vs tors. theta energy: -0.303
Dist. restrs. and SS energy: 15.173 (S_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: 338
Temperature: 1.350000
Total energy: -178.606315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.606315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.412177 (E_RNA)
where:
Base-Base interactions energy: -96.623
where: short stacking energy: -46.707
Base-Backbone interact. energy: -0.902
local terms energy: -92.887458
where:
bonds (distance) C4'-P energy: -32.386
bonds (distance) P-C4' energy: -23.593
flat angles C4'-P-C4' energy: -22.777
flat angles P-C4'-P energy: -11.541
tors. eta vs tors. theta energy: -2.591
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 339
Temperature: 0.900000
Total energy: -545.355065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.355065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.106416 (E_RNA)
where:
Base-Base interactions energy: -384.821
where: short stacking energy: -150.371
Base-Backbone interact. energy: -0.681
local terms energy: -171.605031
where:
bonds (distance) C4'-P energy: -33.216
bonds (distance) P-C4' energy: -31.776
flat angles C4'-P-C4' energy: -33.355
flat angles P-C4'-P energy: -26.779
tors. eta vs tors. theta energy: -46.480
Dist. restrs. and SS energy: 11.751 (S_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: 339
Temperature: 0.950000
Total energy: -504.306188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.306188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.018714 (E_RNA)
where:
Base-Base interactions energy: -337.481
where: short stacking energy: -141.663
Base-Backbone interact. energy: -3.181
local terms energy: -172.932691
where:
bonds (distance) C4'-P energy: -32.994
bonds (distance) P-C4' energy: -37.192
flat angles C4'-P-C4' energy: -32.515
flat angles P-C4'-P energy: -19.693
tors. eta vs tors. theta energy: -50.538
Dist. restrs. and SS energy: 8.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 339
Temperature: 1.000000
Total energy: -489.977066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.977066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.526648 (E_RNA)
where:
Base-Base interactions energy: -351.733
where: short stacking energy: -128.688
Base-Backbone interact. energy: -1.110
local terms energy: -147.684143
where:
bonds (distance) C4'-P energy: -30.618
bonds (distance) P-C4' energy: -31.471
flat angles C4'-P-C4' energy: -34.127
flat angles P-C4'-P energy: -15.618
tors. eta vs tors. theta energy: -35.849
Dist. restrs. and SS energy: 10.550 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 339
Temperature: 1.050000
Total energy: -476.073907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.073907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.630368 (E_RNA)
where:
Base-Base interactions energy: -331.456
where: short stacking energy: -137.045
Base-Backbone interact. energy: -0.778
local terms energy: -153.396650
where:
bonds (distance) C4'-P energy: -24.943
bonds (distance) P-C4' energy: -27.602
flat angles C4'-P-C4' energy: -34.093
flat angles P-C4'-P energy: -24.231
tors. eta vs tors. theta energy: -42.528
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: 5, replica: 8
=====================================
Write number: 339
Temperature: 1.100000
Total energy: -418.947874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.947874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.349250 (E_RNA)
where:
Base-Base interactions energy: -292.230
where: short stacking energy: -107.379
Base-Backbone interact. energy: -0.337
local terms energy: -144.364126
where:
bonds (distance) C4'-P energy: -26.536
bonds (distance) P-C4' energy: -30.368
flat angles C4'-P-C4' energy: -36.109
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -35.550
Dist. restrs. and SS energy: 16.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.582 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 339
Temperature: 1.150000
Total energy: -397.580813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.580813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.461438 (E_RNA)
where:
Base-Base interactions energy: -272.139
where: short stacking energy: -99.352
Base-Backbone interact. energy: -0.190
local terms energy: -136.132504
where:
bonds (distance) C4'-P energy: -32.238
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -32.180
flat angles P-C4'-P energy: -21.651
tors. eta vs tors. theta energy: -22.518
Dist. restrs. and SS energy: 10.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 339
Temperature: 1.200000
Total energy: -360.982975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.982975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.870435 (E_RNA)
where:
Base-Base interactions energy: -238.872
where: short stacking energy: -106.413
Base-Backbone interact. energy: 1.664
local terms energy: -134.662512
where:
bonds (distance) C4'-P energy: -26.079
bonds (distance) P-C4' energy: -32.432
flat angles C4'-P-C4' energy: -25.582
flat angles P-C4'-P energy: -16.913
tors. eta vs tors. theta energy: -33.655
Dist. restrs. and SS energy: 10.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 339
Temperature: 1.250000
Total energy: -181.869752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.869752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.332443 (E_RNA)
where:
Base-Base interactions energy: -95.778
where: short stacking energy: -57.775
Base-Backbone interact. energy: 3.348
local terms energy: -102.160891
where:
bonds (distance) C4'-P energy: -30.361
bonds (distance) P-C4' energy: -33.676
flat angles C4'-P-C4' energy: -26.944
flat angles P-C4'-P energy: -5.496
tors. eta vs tors. theta energy: -5.684
Dist. restrs. and SS energy: 12.463 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 339
Temperature: 1.300000
Total energy: -184.366635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.366635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.520968 (E_RNA)
where:
Base-Base interactions energy: -101.563
where: short stacking energy: -59.844
Base-Backbone interact. energy: -0.357
local terms energy: -99.600714
where:
bonds (distance) C4'-P energy: -25.074
bonds (distance) P-C4' energy: -25.920
flat angles C4'-P-C4' energy: -22.673
flat angles P-C4'-P energy: -15.766
tors. eta vs tors. theta energy: -10.166
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: 10, replica: 6
=====================================
Write number: 339
Temperature: 1.350000
Total energy: -168.319521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.319521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.299183 (E_RNA)
where:
Base-Base interactions energy: -98.140
where: short stacking energy: -52.949
Base-Backbone interact. energy: -0.043
local terms energy: -85.116353
where:
bonds (distance) C4'-P energy: -27.079
bonds (distance) P-C4' energy: -30.729
flat angles C4'-P-C4' energy: -20.447
flat angles P-C4'-P energy: -8.368
tors. eta vs tors. theta energy: 1.508
Dist. restrs. and SS energy: 14.980 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 340
Temperature: 0.900000
Total energy: -542.924101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.924101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.031918 (E_RNA)
where:
Base-Base interactions energy: -376.014
where: short stacking energy: -147.761
Base-Backbone interact. energy: -2.464
local terms energy: -175.553249
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -38.588
flat angles C4'-P-C4' energy: -36.218
flat angles P-C4'-P energy: -24.513
tors. eta vs tors. theta energy: -47.402
Dist. restrs. and SS energy: 11.108 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 340
Temperature: 0.950000
Total energy: -506.435221 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.435221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.209906 (E_RNA)
where:
Base-Base interactions energy: -348.077
where: short stacking energy: -141.396
Base-Backbone interact. energy: -1.114
local terms energy: -165.018819
where:
bonds (distance) C4'-P energy: -30.674
bonds (distance) P-C4' energy: -27.699
flat angles C4'-P-C4' energy: -34.684
flat angles P-C4'-P energy: -29.403
tors. eta vs tors. theta energy: -42.559
Dist. restrs. and SS energy: 7.775 (S_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: 340
Temperature: 1.000000
Total energy: -482.796247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.796247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.859308 (E_RNA)
where:
Base-Base interactions energy: -334.463
where: short stacking energy: -133.205
Base-Backbone interact. energy: -3.072
local terms energy: -158.324571
where:
bonds (distance) C4'-P energy: -38.481
bonds (distance) P-C4' energy: -35.297
flat angles C4'-P-C4' energy: -32.448
flat angles P-C4'-P energy: -14.682
tors. eta vs tors. theta energy: -37.416
Dist. restrs. and SS energy: 13.063 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 340
Temperature: 1.050000
Total energy: -475.996551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.996551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.027657 (E_RNA)
where:
Base-Base interactions energy: -316.155
where: short stacking energy: -134.778
Base-Backbone interact. energy: 0.667
local terms energy: -171.218606
where:
bonds (distance) C4'-P energy: -31.136
bonds (distance) P-C4' energy: -34.886
flat angles C4'-P-C4' energy: -35.026
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -50.548
Dist. restrs. and SS energy: 10.031 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 340
Temperature: 1.100000
Total energy: -405.202525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.202525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.935735 (E_RNA)
where:
Base-Base interactions energy: -271.204
where: short stacking energy: -108.115
Base-Backbone interact. energy: -2.012
local terms energy: -149.719865
where:
bonds (distance) C4'-P energy: -33.478
bonds (distance) P-C4' energy: -33.470
flat angles C4'-P-C4' energy: -33.261
flat angles P-C4'-P energy: -23.527
tors. eta vs tors. theta energy: -25.985
Dist. restrs. and SS energy: 17.733 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 340
Temperature: 1.150000
Total energy: -371.159447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.159447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.255135 (E_RNA)
where:
Base-Base interactions energy: -257.249
where: short stacking energy: -103.955
Base-Backbone interact. energy: -0.209
local terms energy: -126.798018
where:
bonds (distance) C4'-P energy: -25.380
bonds (distance) P-C4' energy: -33.399
flat angles C4'-P-C4' energy: -28.595
flat angles P-C4'-P energy: -21.446
tors. eta vs tors. theta energy: -17.978
Dist. restrs. and SS energy: 13.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 340
Temperature: 1.200000
Total energy: -342.919827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.919827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.722109 (E_RNA)
where:
Base-Base interactions energy: -226.575
where: short stacking energy: -84.521
Base-Backbone interact. energy: 0.653
local terms energy: -131.800733
where:
bonds (distance) C4'-P energy: -31.130
bonds (distance) P-C4' energy: -33.375
flat angles C4'-P-C4' energy: -32.540
flat angles P-C4'-P energy: -10.102
tors. eta vs tors. theta energy: -24.654
Dist. restrs. and SS energy: 14.802 (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: 2
=====================================
Write number: 340
Temperature: 1.250000
Total energy: -175.498056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.498056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.479559 (E_RNA)
where:
Base-Base interactions energy: -93.287
where: short stacking energy: -55.108
Base-Backbone interact. energy: -0.939
local terms energy: -96.253941
where:
bonds (distance) C4'-P energy: -30.617
bonds (distance) P-C4' energy: -25.143
flat angles C4'-P-C4' energy: -28.531
flat angles P-C4'-P energy: -14.727
tors. eta vs tors. theta energy: 2.764
Dist. restrs. and SS energy: 14.982 (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: 7
=====================================
Write number: 340
Temperature: 1.300000
Total energy: -223.383522 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.383522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.224061 (E_RNA)
where:
Base-Base interactions energy: -131.156
where: short stacking energy: -64.335
Base-Backbone interact. energy: -1.034
local terms energy: -112.034262
where:
bonds (distance) C4'-P energy: -27.124
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -30.434
flat angles P-C4'-P energy: -13.440
tors. eta vs tors. theta energy: -13.501
Dist. restrs. and SS energy: 20.841 (S_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: -147.275561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.275561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.629554 (E_RNA)
where:
Base-Base interactions energy: -63.632
where: short stacking energy: -41.160
Base-Backbone interact. energy: 0.788
local terms energy: -101.785057
where:
bonds (distance) C4'-P energy: -32.303
bonds (distance) P-C4' energy: -28.914
flat angles C4'-P-C4' energy: -27.797
flat angles P-C4'-P energy: -12.938
tors. eta vs tors. theta energy: 0.167
Dist. restrs. and SS energy: 17.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 341
Temperature: 0.900000
Total energy: -513.707230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.707230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.373673 (E_RNA)
where:
Base-Base interactions energy: -350.063
where: short stacking energy: -143.949
Base-Backbone interact. energy: -0.732
local terms energy: -172.578267
where:
bonds (distance) C4'-P energy: -31.672
bonds (distance) P-C4' energy: -38.468
flat angles C4'-P-C4' energy: -36.898
flat angles P-C4'-P energy: -23.685
tors. eta vs tors. theta energy: -41.855
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: 2, replica: 10
=====================================
Write number: 341
Temperature: 0.950000
Total energy: -504.488274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.488274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.417504 (E_RNA)
where:
Base-Base interactions energy: -358.866
where: short stacking energy: -138.821
Base-Backbone interact. energy: -1.322
local terms energy: -156.229174
where:
bonds (distance) C4'-P energy: -31.602
bonds (distance) P-C4' energy: -36.669
flat angles C4'-P-C4' energy: -28.067
flat angles P-C4'-P energy: -23.088
tors. eta vs tors. theta energy: -36.803
Dist. restrs. and SS energy: 11.929 (S_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: -479.767931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.767931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.165885 (E_RNA)
where:
Base-Base interactions energy: -327.237
where: short stacking energy: -146.153
Base-Backbone interact. energy: 0.089
local terms energy: -167.901587
where:
bonds (distance) C4'-P energy: -34.202
bonds (distance) P-C4' energy: -28.169
flat angles C4'-P-C4' energy: -36.918
flat angles P-C4'-P energy: -17.280
tors. eta vs tors. theta energy: -51.332
Dist. restrs. and SS energy: 14.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 341
Temperature: 1.050000
Total energy: -490.275689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.275689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.189763 (E_RNA)
where:
Base-Base interactions energy: -343.088
where: short stacking energy: -148.127
Base-Backbone interact. energy: -0.467
local terms energy: -159.634423
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -29.775
flat angles C4'-P-C4' energy: -31.771
flat angles P-C4'-P energy: -22.256
tors. eta vs tors. theta energy: -49.377
Dist. restrs. and SS energy: 12.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 341
Temperature: 1.100000
Total energy: -401.934599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.934599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.551174 (E_RNA)
where:
Base-Base interactions energy: -281.165
where: short stacking energy: -113.739
Base-Backbone interact. energy: 0.328
local terms energy: -140.332136
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -31.329
flat angles C4'-P-C4' energy: -24.679
flat angles P-C4'-P energy: -23.205
tors. eta vs tors. theta energy: -30.013
Dist. restrs. and SS energy: 16.617 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.617 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 341
Temperature: 1.150000
Total energy: -390.545938 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.545938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.283614 (E_RNA)
where:
Base-Base interactions energy: -256.086
where: short stacking energy: -113.172
Base-Backbone interact. energy: 0.720
local terms energy: -144.918040
where:
bonds (distance) C4'-P energy: -29.817
bonds (distance) P-C4' energy: -34.101
flat angles C4'-P-C4' energy: -27.512
flat angles P-C4'-P energy: -23.034
tors. eta vs tors. theta energy: -30.453
Dist. restrs. and SS energy: 9.738 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 341
Temperature: 1.200000
Total energy: -351.148789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.148789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.409297 (E_RNA)
where:
Base-Base interactions energy: -229.815
where: short stacking energy: -85.867
Base-Backbone interact. energy: -0.856
local terms energy: -128.738788
where:
bonds (distance) C4'-P energy: -21.663
bonds (distance) P-C4' energy: -32.322
flat angles C4'-P-C4' energy: -29.246
flat angles P-C4'-P energy: -18.775
tors. eta vs tors. theta energy: -26.734
Dist. restrs. and SS energy: 8.261 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 341
Temperature: 1.250000
Total energy: -199.289295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.289295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.424801 (E_RNA)
where:
Base-Base interactions energy: -103.297
where: short stacking energy: -51.267
Base-Backbone interact. energy: -0.920
local terms energy: -116.208173
where:
bonds (distance) C4'-P energy: -30.888
bonds (distance) P-C4' energy: -31.676
flat angles C4'-P-C4' energy: -25.370
flat angles P-C4'-P energy: -20.205
tors. eta vs tors. theta energy: -8.069
Dist. restrs. and SS energy: 21.136 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 341
Temperature: 1.300000
Total energy: -216.845516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.845516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.551605 (E_RNA)
where:
Base-Base interactions energy: -125.223
where: short stacking energy: -53.902
Base-Backbone interact. energy: -1.223
local terms energy: -107.105480
where:
bonds (distance) C4'-P energy: -27.144
bonds (distance) P-C4' energy: -29.992
flat angles C4'-P-C4' energy: -26.048
flat angles P-C4'-P energy: -20.413
tors. eta vs tors. theta energy: -3.509
Dist. restrs. and SS energy: 16.706 (S_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: -138.047254 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.047254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.151165 (E_RNA)
where:
Base-Base interactions energy: -58.310
where: short stacking energy: -37.870
Base-Backbone interact. energy: -0.937
local terms energy: -99.903779
where:
bonds (distance) C4'-P energy: -25.101
bonds (distance) P-C4' energy: -33.135
flat angles C4'-P-C4' energy: -19.403
flat angles P-C4'-P energy: -16.303
tors. eta vs tors. theta energy: -5.962
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 342
Temperature: 0.900000
Total energy: -518.828431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.828431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.897674 (E_RNA)
where:
Base-Base interactions energy: -369.064
where: short stacking energy: -149.124
Base-Backbone interact. energy: 0.275
local terms energy: -163.108322
where:
bonds (distance) C4'-P energy: -32.405
bonds (distance) P-C4' energy: -32.759
flat angles C4'-P-C4' energy: -35.066
flat angles P-C4'-P energy: -24.064
tors. eta vs tors. theta energy: -38.814
Dist. restrs. and SS energy: 13.069 (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: 9
=====================================
Write number: 342
Temperature: 0.950000
Total energy: -527.477895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.477895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.340542 (E_RNA)
where:
Base-Base interactions energy: -372.369
where: short stacking energy: -154.223
Base-Backbone interact. energy: -0.832
local terms energy: -167.139437
where:
bonds (distance) C4'-P energy: -31.271
bonds (distance) P-C4' energy: -36.571
flat angles C4'-P-C4' energy: -36.309
flat angles P-C4'-P energy: -22.934
tors. eta vs tors. theta energy: -40.055
Dist. restrs. and SS energy: 12.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 342
Temperature: 1.000000
Total energy: -503.742038 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.742038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.301104 (E_RNA)
where:
Base-Base interactions energy: -345.908
where: short stacking energy: -156.849
Base-Backbone interact. energy: -0.764
local terms energy: -170.628794
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -35.019
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -50.063
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: 4, replica: 1
=====================================
Write number: 342
Temperature: 1.050000
Total energy: -460.755439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.755439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.171316 (E_RNA)
where:
Base-Base interactions energy: -318.598
where: short stacking energy: -122.817
Base-Backbone interact. energy: -2.401
local terms energy: -150.172504
where:
bonds (distance) C4'-P energy: -34.760
bonds (distance) P-C4' energy: -34.320
flat angles C4'-P-C4' energy: -26.754
flat angles P-C4'-P energy: -10.086
tors. eta vs tors. theta energy: -44.253
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: 5, replica: 5
=====================================
Write number: 342
Temperature: 1.100000
Total energy: -393.176658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.176658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.177689 (E_RNA)
where:
Base-Base interactions energy: -250.189
where: short stacking energy: -107.431
Base-Backbone interact. energy: -1.150
local terms energy: -154.839096
where:
bonds (distance) C4'-P energy: -26.694
bonds (distance) P-C4' energy: -38.097
flat angles C4'-P-C4' energy: -36.140
flat angles P-C4'-P energy: -24.107
tors. eta vs tors. theta energy: -29.801
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: 6, replica: 8
=====================================
Write number: 342
Temperature: 1.150000
Total energy: -405.123137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.123137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.069760 (E_RNA)
where:
Base-Base interactions energy: -275.046
where: short stacking energy: -116.285
Base-Backbone interact. energy: -1.474
local terms energy: -145.549175
where:
bonds (distance) C4'-P energy: -29.693
bonds (distance) P-C4' energy: -35.448
flat angles C4'-P-C4' energy: -33.129
flat angles P-C4'-P energy: -16.656
tors. eta vs tors. theta energy: -30.623
Dist. restrs. and SS energy: 16.947 (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: 3
=====================================
Write number: 342
Temperature: 1.200000
Total energy: -355.776104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -355.776104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.659964 (E_RNA)
where:
Base-Base interactions energy: -262.185
where: short stacking energy: -91.170
Base-Backbone interact. energy: -0.948
local terms energy: -103.002911
where:
bonds (distance) C4'-P energy: -16.044
bonds (distance) P-C4' energy: -23.902
flat angles C4'-P-C4' energy: -27.974
flat angles P-C4'-P energy: -15.127
tors. eta vs tors. theta energy: -19.955
Dist. restrs. and SS energy: 9.884 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 342
Temperature: 1.250000
Total energy: -192.635810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.635810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -205.747420 (E_RNA)
where:
Base-Base interactions energy: -84.506
where: short stacking energy: -54.827
Base-Backbone interact. energy: -0.709
local terms energy: -120.532424
where:
bonds (distance) C4'-P energy: -30.695
bonds (distance) P-C4' energy: -26.390
flat angles C4'-P-C4' energy: -30.407
flat angles P-C4'-P energy: -24.455
tors. eta vs tors. theta energy: -8.586
Dist. restrs. and SS energy: 13.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 342
Temperature: 1.300000
Total energy: -225.178391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.178391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.061940 (E_RNA)
where:
Base-Base interactions energy: -137.836
where: short stacking energy: -67.784
Base-Backbone interact. energy: 1.735
local terms energy: -103.960760
where:
bonds (distance) C4'-P energy: -29.126
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -22.655
flat angles P-C4'-P energy: -13.416
tors. eta vs tors. theta energy: -9.344
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: 10, replica: 6
=====================================
Write number: 342
Temperature: 1.350000
Total energy: -176.662375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.662375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.345181 (E_RNA)
where:
Base-Base interactions energy: -102.767
where: short stacking energy: -53.526
Base-Backbone interact. energy: 1.160
local terms energy: -96.738326
where:
bonds (distance) C4'-P energy: -31.995
bonds (distance) P-C4' energy: -31.740
flat angles C4'-P-C4' energy: -26.426
flat angles P-C4'-P energy: -4.643
tors. eta vs tors. theta energy: -1.936
Dist. restrs. and SS energy: 21.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 343
Temperature: 0.900000
Total energy: -528.138368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.138368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.039151 (E_RNA)
where:
Base-Base interactions energy: -379.293
where: short stacking energy: -140.815
Base-Backbone interact. energy: 0.658
local terms energy: -163.404608
where:
bonds (distance) C4'-P energy: -33.784
bonds (distance) P-C4' energy: -31.269
flat angles C4'-P-C4' energy: -33.873
flat angles P-C4'-P energy: -24.891
tors. eta vs tors. theta energy: -39.587
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: 2, replica: 9
=====================================
Write number: 343
Temperature: 0.950000
Total energy: -537.906447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.906447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.354188 (E_RNA)
where:
Base-Base interactions energy: -376.046
where: short stacking energy: -142.107
Base-Backbone interact. energy: -0.441
local terms energy: -170.867444
where:
bonds (distance) C4'-P energy: -34.733
bonds (distance) P-C4' energy: -32.946
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -26.084
tors. eta vs tors. theta energy: -48.085
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: 3, replica: 4
=====================================
Write number: 343
Temperature: 1.000000
Total energy: -497.359009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.359009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.947621 (E_RNA)
where:
Base-Base interactions energy: -357.984
where: short stacking energy: -141.775
Base-Backbone interact. energy: 0.289
local terms energy: -152.252203
where:
bonds (distance) C4'-P energy: -31.293
bonds (distance) P-C4' energy: -25.476
flat angles C4'-P-C4' energy: -29.756
flat angles P-C4'-P energy: -26.611
tors. eta vs tors. theta energy: -39.116
Dist. restrs. and SS energy: 12.589 (S_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: -461.594555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.594555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.009731 (E_RNA)
where:
Base-Base interactions energy: -328.285
where: short stacking energy: -122.503
Base-Backbone interact. energy: -2.730
local terms energy: -144.326145
where:
bonds (distance) C4'-P energy: -31.415
bonds (distance) P-C4' energy: -19.471
flat angles C4'-P-C4' energy: -31.349
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -40.627
Dist. restrs. and SS energy: 11.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.331 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 343
Temperature: 1.100000
Total energy: -403.915745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.915745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.798318 (E_RNA)
where:
Base-Base interactions energy: -259.708
where: short stacking energy: -129.594
Base-Backbone interact. energy: -0.279
local terms energy: -152.810871
where:
bonds (distance) C4'-P energy: -28.829
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -33.777
flat angles P-C4'-P energy: -18.928
tors. eta vs tors. theta energy: -39.963
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: 6, replica: 3
=====================================
Write number: 343
Temperature: 1.150000
Total energy: -361.747905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.747905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.568301 (E_RNA)
where:
Base-Base interactions energy: -249.991
where: short stacking energy: -94.121
Base-Backbone interact. energy: -0.468
local terms energy: -120.876464
where:
bonds (distance) C4'-P energy: -25.636
bonds (distance) P-C4' energy: -29.482
flat angles C4'-P-C4' energy: -27.790
flat angles P-C4'-P energy: -18.311
tors. eta vs tors. theta energy: -19.658
Dist. restrs. and SS energy: 8.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 343
Temperature: 1.200000
Total energy: -416.400164 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.400164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.639535 (E_RNA)
where:
Base-Base interactions energy: -301.081
where: short stacking energy: -123.753
Base-Backbone interact. energy: 1.702
local terms energy: -136.259980
where:
bonds (distance) C4'-P energy: -23.447
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -30.031
flat angles P-C4'-P energy: -14.236
tors. eta vs tors. theta energy: -37.563
Dist. restrs. and SS energy: 19.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 343
Temperature: 1.250000
Total energy: -218.353867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.353867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.292993 (E_RNA)
where:
Base-Base interactions energy: -113.589
where: short stacking energy: -60.591
Base-Backbone interact. energy: -1.155
local terms energy: -123.549524
where:
bonds (distance) C4'-P energy: -31.320
bonds (distance) P-C4' energy: -29.679
flat angles C4'-P-C4' energy: -27.484
flat angles P-C4'-P energy: -22.503
tors. eta vs tors. theta energy: -12.564
Dist. restrs. and SS energy: 19.939 (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: 343
Temperature: 1.300000
Total energy: -179.864428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.864428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.505774 (E_RNA)
where:
Base-Base interactions energy: -103.816
where: short stacking energy: -59.217
Base-Backbone interact. energy: 0.734
local terms energy: -101.557491
where:
bonds (distance) C4'-P energy: -31.806
bonds (distance) P-C4' energy: -27.489
flat angles C4'-P-C4' energy: -20.362
flat angles P-C4'-P energy: -19.392
tors. eta vs tors. theta energy: -2.509
Dist. restrs. and SS energy: 22.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.133 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 343
Temperature: 1.350000
Total energy: -159.661382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.661382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.181949 (E_RNA)
where:
Base-Base interactions energy: -94.046
where: short stacking energy: -41.464
Base-Backbone interact. energy: 1.223
local terms energy: -79.359300
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -26.989
flat angles C4'-P-C4' energy: -20.737
flat angles P-C4'-P energy: -2.302
tors. eta vs tors. theta energy: -3.490
Dist. restrs. and SS energy: 12.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 344
Temperature: 0.900000
Total energy: -503.996350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.996350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.438401 (E_RNA)
where:
Base-Base interactions energy: -360.744
where: short stacking energy: -133.733
Base-Backbone interact. energy: 0.382
local terms energy: -157.075879
where:
bonds (distance) C4'-P energy: -30.115
bonds (distance) P-C4' energy: -28.627
flat angles C4'-P-C4' energy: -39.120
flat angles P-C4'-P energy: -25.117
tors. eta vs tors. theta energy: -34.097
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: 2, replica: 9
=====================================
Write number: 344
Temperature: 0.950000
Total energy: -518.542367 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.542367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.191968 (E_RNA)
where:
Base-Base interactions energy: -365.212
where: short stacking energy: -143.605
Base-Backbone interact. energy: 0.693
local terms energy: -165.672665
where:
bonds (distance) C4'-P energy: -30.780
bonds (distance) P-C4' energy: -31.753
flat angles C4'-P-C4' energy: -32.553
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -47.055
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: 4
=====================================
Write number: 344
Temperature: 1.000000
Total energy: -509.202474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.202474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.291371 (E_RNA)
where:
Base-Base interactions energy: -367.387
where: short stacking energy: -145.226
Base-Backbone interact. energy: -1.318
local terms energy: -152.586389
where:
bonds (distance) C4'-P energy: -30.137
bonds (distance) P-C4' energy: -27.645
flat angles C4'-P-C4' energy: -25.144
flat angles P-C4'-P energy: -25.058
tors. eta vs tors. theta energy: -44.603
Dist. restrs. and SS energy: 12.089 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 344
Temperature: 1.050000
Total energy: -478.992389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.992389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.533619 (E_RNA)
where:
Base-Base interactions energy: -333.151
where: short stacking energy: -119.217
Base-Backbone interact. energy: -2.478
local terms energy: -154.903972
where:
bonds (distance) C4'-P energy: -31.044
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -32.690
flat angles P-C4'-P energy: -21.069
tors. eta vs tors. theta energy: -39.993
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: 5, replica: 5
=====================================
Write number: 344
Temperature: 1.100000
Total energy: -381.951207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.951207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.195433 (E_RNA)
where:
Base-Base interactions energy: -236.793
where: short stacking energy: -107.417
Base-Backbone interact. energy: -2.068
local terms energy: -149.335149
where:
bonds (distance) C4'-P energy: -31.385
bonds (distance) P-C4' energy: -34.429
flat angles C4'-P-C4' energy: -34.095
flat angles P-C4'-P energy: -14.597
tors. eta vs tors. theta energy: -34.828
Dist. restrs. and SS energy: 6.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 344
Temperature: 1.150000
Total energy: -354.661542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.661542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.627143 (E_RNA)
where:
Base-Base interactions energy: -230.607
where: short stacking energy: -96.417
Base-Backbone interact. energy: -2.580
local terms energy: -136.439436
where:
bonds (distance) C4'-P energy: -28.405
bonds (distance) P-C4' energy: -35.315
flat angles C4'-P-C4' energy: -27.682
flat angles P-C4'-P energy: -24.783
tors. eta vs tors. theta energy: -20.256
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: 7, replica: 8
=====================================
Write number: 344
Temperature: 1.200000
Total energy: -393.263189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.263189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.038965 (E_RNA)
where:
Base-Base interactions energy: -277.572
where: short stacking energy: -116.171
Base-Backbone interact. energy: -0.739
local terms energy: -131.727994
where:
bonds (distance) C4'-P energy: -29.356
bonds (distance) P-C4' energy: -28.367
flat angles C4'-P-C4' energy: -29.457
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -28.314
Dist. restrs. and SS energy: 16.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 344
Temperature: 1.250000
Total energy: -223.532432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.532432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.829433 (E_RNA)
where:
Base-Base interactions energy: -136.322
where: short stacking energy: -63.364
Base-Backbone interact. energy: -1.192
local terms energy: -102.315677
where:
bonds (distance) C4'-P energy: -26.106
bonds (distance) P-C4' energy: -31.243
flat angles C4'-P-C4' energy: -23.679
flat angles P-C4'-P energy: -10.894
tors. eta vs tors. theta energy: -10.394
Dist. restrs. and SS energy: 16.297 (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: 6
=====================================
Write number: 344
Temperature: 1.300000
Total energy: -135.141950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.141950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.636656 (E_RNA)
where:
Base-Base interactions energy: -72.127
where: short stacking energy: -42.054
Base-Backbone interact. energy: 0.248
local terms energy: -81.757335
where:
bonds (distance) C4'-P energy: -27.485
bonds (distance) P-C4' energy: -32.268
flat angles C4'-P-C4' energy: -22.889
flat angles P-C4'-P energy: -3.719
tors. eta vs tors. theta energy: 4.603
Dist. restrs. and SS energy: 18.495 (S_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: -164.429807 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.429807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.927471 (E_RNA)
where:
Base-Base interactions energy: -82.273
where: short stacking energy: -50.695
Base-Backbone interact. energy: 2.239
local terms energy: -94.893111
where:
bonds (distance) C4'-P energy: -30.624
bonds (distance) P-C4' energy: -32.172
flat angles C4'-P-C4' energy: -22.149
flat angles P-C4'-P energy: -10.014
tors. eta vs tors. theta energy: 0.065
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 345
Temperature: 0.900000
Total energy: -531.894953 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.894953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.268803 (E_RNA)
where:
Base-Base interactions energy: -386.705
where: short stacking energy: -138.028
Base-Backbone interact. energy: -0.887
local terms energy: -159.676933
where:
bonds (distance) C4'-P energy: -32.833
bonds (distance) P-C4' energy: -37.361
flat angles C4'-P-C4' energy: -29.205
flat angles P-C4'-P energy: -21.472
tors. eta vs tors. theta energy: -38.807
Dist. restrs. and SS energy: 15.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 345
Temperature: 0.950000
Total energy: -509.572538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.572538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.519370 (E_RNA)
where:
Base-Base interactions energy: -361.627
where: short stacking energy: -134.272
Base-Backbone interact. energy: -1.745
local terms energy: -161.146853
where:
bonds (distance) C4'-P energy: -34.707
bonds (distance) P-C4' energy: -34.355
flat angles C4'-P-C4' energy: -34.830
flat angles P-C4'-P energy: -16.864
tors. eta vs tors. theta energy: -40.391
Dist. restrs. and SS energy: 14.947 (S_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: 345
Temperature: 1.000000
Total energy: -502.723691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.723691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.031766 (E_RNA)
where:
Base-Base interactions energy: -339.672
where: short stacking energy: -139.916
Base-Backbone interact. energy: -0.880
local terms energy: -174.479277
where:
bonds (distance) C4'-P energy: -31.658
bonds (distance) P-C4' energy: -36.294
flat angles C4'-P-C4' energy: -36.436
flat angles P-C4'-P energy: -27.724
tors. eta vs tors. theta energy: -42.368
Dist. restrs. and SS energy: 12.308 (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: 345
Temperature: 1.050000
Total energy: -462.472393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.472393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.705184 (E_RNA)
where:
Base-Base interactions energy: -314.143
where: short stacking energy: -123.735
Base-Backbone interact. energy: -3.015
local terms energy: -157.125738
where:
bonds (distance) C4'-P energy: -31.747
bonds (distance) P-C4' energy: -35.397
flat angles C4'-P-C4' energy: -35.350
flat angles P-C4'-P energy: -17.068
tors. eta vs tors. theta energy: -37.563
Dist. restrs. and SS energy: 10.233 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.578 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 345
Temperature: 1.100000
Total energy: -374.517437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.517437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.714186 (E_RNA)
where:
Base-Base interactions energy: -243.202
where: short stacking energy: -109.405
Base-Backbone interact. energy: -0.333
local terms energy: -144.179235
where:
bonds (distance) C4'-P energy: -24.176
bonds (distance) P-C4' energy: -30.517
flat angles C4'-P-C4' energy: -31.723
flat angles P-C4'-P energy: -24.955
tors. eta vs tors. theta energy: -32.810
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: 6, replica: 8
=====================================
Write number: 345
Temperature: 1.150000
Total energy: -401.429298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -401.429298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.821298 (E_RNA)
where:
Base-Base interactions energy: -285.789
where: short stacking energy: -109.130
Base-Backbone interact. energy: 1.243
local terms energy: -137.569272
where:
bonds (distance) C4'-P energy: -31.618
bonds (distance) P-C4' energy: -36.983
flat angles C4'-P-C4' energy: -20.544
flat angles P-C4'-P energy: -20.401
tors. eta vs tors. theta energy: -28.024
Dist. restrs. and SS energy: 19.392 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.294 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 345
Temperature: 1.200000
Total energy: -326.563385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.563385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.349461 (E_RNA)
where:
Base-Base interactions energy: -214.361
where: short stacking energy: -86.900
Base-Backbone interact. energy: -2.885
local terms energy: -118.103573
where:
bonds (distance) C4'-P energy: -24.260
bonds (distance) P-C4' energy: -36.986
flat angles C4'-P-C4' energy: -25.299
flat angles P-C4'-P energy: -22.146
tors. eta vs tors. theta energy: -9.412
Dist. restrs. and SS energy: 8.786 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 345
Temperature: 1.250000
Total energy: -231.222613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.222613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.719796 (E_RNA)
where:
Base-Base interactions energy: -148.691
where: short stacking energy: -66.077
Base-Backbone interact. energy: -2.292
local terms energy: -98.777816
where:
bonds (distance) C4'-P energy: -24.619
bonds (distance) P-C4' energy: -34.943
flat angles C4'-P-C4' energy: -24.224
flat angles P-C4'-P energy: -16.687
tors. eta vs tors. theta energy: 1.695
Dist. restrs. and SS energy: 18.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 345
Temperature: 1.300000
Total energy: -156.573810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.573810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.762985 (E_RNA)
where:
Base-Base interactions energy: -76.259
where: short stacking energy: -50.910
Base-Backbone interact. energy: -1.390
local terms energy: -91.114234
where:
bonds (distance) C4'-P energy: -31.305
bonds (distance) P-C4' energy: -31.213
flat angles C4'-P-C4' energy: -14.898
flat angles P-C4'-P energy: -4.039
tors. eta vs tors. theta energy: -9.659
Dist. restrs. and SS energy: 12.189 (S_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: -136.383589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.383589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.246415 (E_RNA)
where:
Base-Base interactions energy: -50.836
where: short stacking energy: -36.243
Base-Backbone interact. energy: -0.211
local terms energy: -102.199412
where:
bonds (distance) C4'-P energy: -20.806
bonds (distance) P-C4' energy: -35.884
flat angles C4'-P-C4' energy: -28.249
flat angles P-C4'-P energy: -14.162
tors. eta vs tors. theta energy: -3.099
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 346
Temperature: 0.900000
Total energy: -532.244550 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.244550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.587698 (E_RNA)
where:
Base-Base interactions energy: -377.204
where: short stacking energy: -149.965
Base-Backbone interact. energy: -2.199
local terms energy: -167.184076
where:
bonds (distance) C4'-P energy: -35.086
bonds (distance) P-C4' energy: -34.454
flat angles C4'-P-C4' energy: -34.534
flat angles P-C4'-P energy: -26.002
tors. eta vs tors. theta energy: -37.107
Dist. restrs. and SS energy: 14.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 346
Temperature: 0.950000
Total energy: -504.533384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.533384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.816600 (E_RNA)
where:
Base-Base interactions energy: -356.485
where: short stacking energy: -132.959
Base-Backbone interact. energy: -0.223
local terms energy: -161.108946
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -37.767
flat angles C4'-P-C4' energy: -30.730
flat angles P-C4'-P energy: -27.240
tors. eta vs tors. theta energy: -38.064
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: 3, replica: 9
=====================================
Write number: 346
Temperature: 1.000000
Total energy: -513.658598 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.658598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.712258 (E_RNA)
where:
Base-Base interactions energy: -360.570
where: short stacking energy: -144.714
Base-Backbone interact. energy: -1.285
local terms energy: -163.857088
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -30.792
flat angles C4'-P-C4' energy: -35.323
flat angles P-C4'-P energy: -23.995
tors. eta vs tors. theta energy: -46.939
Dist. restrs. and SS energy: 12.054 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 346
Temperature: 1.050000
Total energy: -469.097721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.097721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.294112 (E_RNA)
where:
Base-Base interactions energy: -328.541
where: short stacking energy: -127.208
Base-Backbone interact. energy: 0.846
local terms energy: -152.924213
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -34.089
flat angles C4'-P-C4' energy: -31.577
flat angles P-C4'-P energy: -18.483
tors. eta vs tors. theta energy: -37.309
Dist. restrs. and SS energy: 11.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 346
Temperature: 1.100000
Total energy: -385.575745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.575745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.557889 (E_RNA)
where:
Base-Base interactions energy: -265.140
where: short stacking energy: -100.199
Base-Backbone interact. energy: -1.610
local terms energy: -129.807615
where:
bonds (distance) C4'-P energy: -27.003
bonds (distance) P-C4' energy: -24.114
flat angles C4'-P-C4' energy: -32.616
flat angles P-C4'-P energy: -10.258
tors. eta vs tors. theta energy: -35.816
Dist. restrs. and SS energy: 10.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 346
Temperature: 1.150000
Total energy: -415.821305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.821305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.134248 (E_RNA)
where:
Base-Base interactions energy: -301.357
where: short stacking energy: -112.400
Base-Backbone interact. energy: -0.377
local terms energy: -131.269576
where:
bonds (distance) C4'-P energy: -23.408
bonds (distance) P-C4' energy: -29.809
flat angles C4'-P-C4' energy: -32.712
flat angles P-C4'-P energy: -15.756
tors. eta vs tors. theta energy: -29.584
Dist. restrs. and SS energy: 16.313 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 346
Temperature: 1.200000
Total energy: -289.831648 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.831648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.768235 (E_RNA)
where:
Base-Base interactions energy: -185.700
where: short stacking energy: -70.181
Base-Backbone interact. energy: -1.184
local terms energy: -114.268301
where:
bonds (distance) C4'-P energy: -23.219
bonds (distance) P-C4' energy: -31.574
flat angles C4'-P-C4' energy: -27.339
flat angles P-C4'-P energy: -24.789
tors. eta vs tors. theta energy: -7.347
Dist. restrs. and SS energy: 10.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 346
Temperature: 1.250000
Total energy: -228.567245 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.567245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.951850 (E_RNA)
where:
Base-Base interactions energy: -156.891
where: short stacking energy: -46.636
Base-Backbone interact. energy: -2.201
local terms energy: -82.859708
where:
bonds (distance) C4'-P energy: -25.160
bonds (distance) P-C4' energy: -32.848
flat angles C4'-P-C4' energy: -17.973
flat angles P-C4'-P energy: -12.829
tors. eta vs tors. theta energy: 5.950
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: 9, replica: 7
=====================================
Write number: 346
Temperature: 1.300000
Total energy: -178.716994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.716994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.684528 (E_RNA)
where:
Base-Base interactions energy: -94.336
where: short stacking energy: -54.100
Base-Backbone interact. energy: -0.563
local terms energy: -108.135463
where:
bonds (distance) C4'-P energy: -25.437
bonds (distance) P-C4' energy: -33.351
flat angles C4'-P-C4' energy: -24.743
flat angles P-C4'-P energy: -18.817
tors. eta vs tors. theta energy: -5.788
Dist. restrs. and SS energy: 22.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.350 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 346
Temperature: 1.350000
Total energy: -162.977410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.977410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.418707 (E_RNA)
where:
Base-Base interactions energy: -83.026
where: short stacking energy: -49.793
Base-Backbone interact. energy: 2.168
local terms energy: -107.559999
where:
bonds (distance) C4'-P energy: -22.485
bonds (distance) P-C4' energy: -30.227
flat angles C4'-P-C4' energy: -31.812
flat angles P-C4'-P energy: -20.440
tors. eta vs tors. theta energy: -2.597
Dist. restrs. and SS energy: 25.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 347
Temperature: 0.900000
Total energy: -521.363295 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.363295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.035166 (E_RNA)
where:
Base-Base interactions energy: -375.571
where: short stacking energy: -145.716
Base-Backbone interact. energy: 0.609
local terms energy: -164.073981
where:
bonds (distance) C4'-P energy: -35.840
bonds (distance) P-C4' energy: -36.257
flat angles C4'-P-C4' energy: -37.851
flat angles P-C4'-P energy: -16.961
tors. eta vs tors. theta energy: -37.165
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: 2, replica: 9
=====================================
Write number: 347
Temperature: 0.950000
Total energy: -520.076298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.076298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.808174 (E_RNA)
where:
Base-Base interactions energy: -350.824
where: short stacking energy: -148.275
Base-Backbone interact. energy: 1.135
local terms energy: -180.119214
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -35.438
flat angles C4'-P-C4' energy: -37.955
flat angles P-C4'-P energy: -28.472
tors. eta vs tors. theta energy: -45.165
Dist. restrs. and SS energy: 9.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 347
Temperature: 1.000000
Total energy: -494.166414 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.166414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.282691 (E_RNA)
where:
Base-Base interactions energy: -337.003
where: short stacking energy: -135.659
Base-Backbone interact. energy: -2.436
local terms energy: -165.843754
where:
bonds (distance) C4'-P energy: -34.342
bonds (distance) P-C4' energy: -30.834
flat angles C4'-P-C4' energy: -36.880
flat angles P-C4'-P energy: -21.955
tors. eta vs tors. theta energy: -41.833
Dist. restrs. and SS energy: 11.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 347
Temperature: 1.050000
Total energy: -469.078403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.078403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.849800 (E_RNA)
where:
Base-Base interactions energy: -326.145
where: short stacking energy: -140.850
Base-Backbone interact. energy: -1.892
local terms energy: -151.812400
where:
bonds (distance) C4'-P energy: -26.219
bonds (distance) P-C4' energy: -25.864
flat angles C4'-P-C4' energy: -35.737
flat angles P-C4'-P energy: -20.301
tors. eta vs tors. theta energy: -43.692
Dist. restrs. and SS energy: 10.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 5
=====================================
Write number: 347
Temperature: 1.100000
Total energy: -343.959410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.959410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.578661 (E_RNA)
where:
Base-Base interactions energy: -216.024
where: short stacking energy: -100.164
Base-Backbone interact. energy: -0.612
local terms energy: -140.942235
where:
bonds (distance) C4'-P energy: -29.636
bonds (distance) P-C4' energy: -35.391
flat angles C4'-P-C4' energy: -26.949
flat angles P-C4'-P energy: -23.097
tors. eta vs tors. theta energy: -25.869
Dist. restrs. and SS energy: 13.619 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 347
Temperature: 1.150000
Total energy: -417.593931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.593931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.119997 (E_RNA)
where:
Base-Base interactions energy: -298.417
where: short stacking energy: -125.513
Base-Backbone interact. energy: -1.711
local terms energy: -137.991424
where:
bonds (distance) C4'-P energy: -24.173
bonds (distance) P-C4' energy: -32.714
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -15.800
tors. eta vs tors. theta energy: -30.790
Dist. restrs. and SS energy: 20.526 (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: 3
=====================================
Write number: 347
Temperature: 1.200000
Total energy: -283.079764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.079764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.780396 (E_RNA)
where:
Base-Base interactions energy: -172.582
where: short stacking energy: -81.255
Base-Backbone interact. energy: 1.044
local terms energy: -125.242364
where:
bonds (distance) C4'-P energy: -28.452
bonds (distance) P-C4' energy: -33.481
flat angles C4'-P-C4' energy: -28.863
flat angles P-C4'-P energy: -17.769
tors. eta vs tors. theta energy: -16.678
Dist. restrs. and SS energy: 13.701 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 347
Temperature: 1.250000
Total energy: -231.728035 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -231.728035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.843687 (E_RNA)
where:
Base-Base interactions energy: -138.871
where: short stacking energy: -76.552
Base-Backbone interact. energy: -0.949
local terms energy: -106.023707
where:
bonds (distance) C4'-P energy: -30.408
bonds (distance) P-C4' energy: -31.633
flat angles C4'-P-C4' energy: -20.391
flat angles P-C4'-P energy: -8.913
tors. eta vs tors. theta energy: -14.679
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: 7
=====================================
Write number: 347
Temperature: 1.300000
Total energy: -153.482015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.482015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.297268 (E_RNA)
where:
Base-Base interactions energy: -95.601
where: short stacking energy: -43.273
Base-Backbone interact. energy: -0.650
local terms energy: -75.046512
where:
bonds (distance) C4'-P energy: -27.375
bonds (distance) P-C4' energy: -30.379
flat angles C4'-P-C4' energy: -16.318
flat angles P-C4'-P energy: -3.494
tors. eta vs tors. theta energy: 2.519
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: 10, replica: 6
=====================================
Write number: 347
Temperature: 1.350000
Total energy: -154.698067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.698067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.927796 (E_RNA)
where:
Base-Base interactions energy: -55.222
where: short stacking energy: -36.859
Base-Backbone interact. energy: 0.091
local terms energy: -112.797240
where:
bonds (distance) C4'-P energy: -29.307
bonds (distance) P-C4' energy: -24.522
flat angles C4'-P-C4' energy: -29.219
flat angles P-C4'-P energy: -19.633
tors. eta vs tors. theta energy: -10.116
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 348
Temperature: 0.900000
Total energy: -531.239428 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.239428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.326606 (E_RNA)
where:
Base-Base interactions energy: -371.960
where: short stacking energy: -152.551
Base-Backbone interact. energy: -0.996
local terms energy: -168.370649
where:
bonds (distance) C4'-P energy: -30.712
bonds (distance) P-C4' energy: -34.533
flat angles C4'-P-C4' energy: -32.526
flat angles P-C4'-P energy: -24.856
tors. eta vs tors. theta energy: -45.744
Dist. restrs. and SS energy: 10.087 (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: 10
=====================================
Write number: 348
Temperature: 0.950000
Total energy: -515.213641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.213641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.016143 (E_RNA)
where:
Base-Base interactions energy: -355.850
where: short stacking energy: -129.866
Base-Backbone interact. energy: -1.518
local terms energy: -172.647878
where:
bonds (distance) C4'-P energy: -33.690
bonds (distance) P-C4' energy: -32.887
flat angles C4'-P-C4' energy: -37.984
flat angles P-C4'-P energy: -27.809
tors. eta vs tors. theta energy: -40.278
Dist. restrs. and SS energy: 14.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 348
Temperature: 1.000000
Total energy: -504.624206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.624206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.976834 (E_RNA)
where:
Base-Base interactions energy: -356.176
where: short stacking energy: -132.621
Base-Backbone interact. energy: -1.721
local terms energy: -164.415157
where:
bonds (distance) C4'-P energy: -33.112
bonds (distance) P-C4' energy: -31.907
flat angles C4'-P-C4' energy: -31.302
flat angles P-C4'-P energy: -28.489
tors. eta vs tors. theta energy: -39.605
Dist. restrs. and SS energy: 17.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 348
Temperature: 1.050000
Total energy: -487.753728 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.753728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.723333 (E_RNA)
where:
Base-Base interactions energy: -329.866
where: short stacking energy: -140.741
Base-Backbone interact. energy: -2.408
local terms energy: -165.449512
where:
bonds (distance) C4'-P energy: -28.772
bonds (distance) P-C4' energy: -39.286
flat angles C4'-P-C4' energy: -27.206
flat angles P-C4'-P energy: -19.054
tors. eta vs tors. theta energy: -51.132
Dist. restrs. and SS energy: 9.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 348
Temperature: 1.100000
Total energy: -381.993903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -381.993903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.163201 (E_RNA)
where:
Base-Base interactions energy: -256.317
where: short stacking energy: -113.305
Base-Backbone interact. energy: -1.027
local terms energy: -140.818858
where:
bonds (distance) C4'-P energy: -29.679
bonds (distance) P-C4' energy: -29.046
flat angles C4'-P-C4' energy: -30.854
flat angles P-C4'-P energy: -20.674
tors. eta vs tors. theta energy: -30.566
Dist. restrs. and SS energy: 16.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 348
Temperature: 1.150000
Total energy: -332.677751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.677751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.797933 (E_RNA)
where:
Base-Base interactions energy: -194.438
where: short stacking energy: -91.981
Base-Backbone interact. energy: -0.832
local terms energy: -147.527534
where:
bonds (distance) C4'-P energy: -35.825
bonds (distance) P-C4' energy: -26.972
flat angles C4'-P-C4' energy: -33.556
flat angles P-C4'-P energy: -21.157
tors. eta vs tors. theta energy: -30.018
Dist. restrs. and SS energy: 10.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 348
Temperature: 1.200000
Total energy: -223.342060 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.342060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.532333 (E_RNA)
where:
Base-Base interactions energy: -128.296
where: short stacking energy: -57.237
Base-Backbone interact. energy: -1.117
local terms energy: -104.119064
where:
bonds (distance) C4'-P energy: -34.973
bonds (distance) P-C4' energy: -31.020
flat angles C4'-P-C4' energy: -23.694
flat angles P-C4'-P energy: -11.781
tors. eta vs tors. theta energy: -2.651
Dist. restrs. and SS energy: 10.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 3
=====================================
Write number: 348
Temperature: 1.250000
Total energy: -256.912127 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.912127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -266.985586 (E_RNA)
where:
Base-Base interactions energy: -153.515
where: short stacking energy: -74.485
Base-Backbone interact. energy: 1.465
local terms energy: -115.048855
where:
bonds (distance) C4'-P energy: -26.975
bonds (distance) P-C4' energy: -35.509
flat angles C4'-P-C4' energy: -19.878
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -15.067
Dist. restrs. and SS energy: 10.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 348
Temperature: 1.300000
Total energy: -149.129163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.129163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.587878 (E_RNA)
where:
Base-Base interactions energy: -69.664
where: short stacking energy: -36.921
Base-Backbone interact. energy: -0.732
local terms energy: -93.191280
where:
bonds (distance) C4'-P energy: -29.802
bonds (distance) P-C4' energy: -37.996
flat angles C4'-P-C4' energy: -19.252
flat angles P-C4'-P energy: -14.219
tors. eta vs tors. theta energy: 8.077
Dist. restrs. and SS energy: 14.459 (S_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: -159.814786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.814786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.580357 (E_RNA)
where:
Base-Base interactions energy: -67.968
where: short stacking energy: -40.273
Base-Backbone interact. energy: -0.650
local terms energy: -100.961827
where:
bonds (distance) C4'-P energy: -21.264
bonds (distance) P-C4' energy: -28.029
flat angles C4'-P-C4' energy: -23.923
flat angles P-C4'-P energy: -18.326
tors. eta vs tors. theta energy: -9.420
Dist. restrs. and SS energy: 9.766 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 349
Temperature: 0.900000
Total energy: -526.054150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.054150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.288635 (E_RNA)
where:
Base-Base interactions energy: -364.928
where: short stacking energy: -144.922
Base-Backbone interact. energy: -1.133
local terms energy: -171.227013
where:
bonds (distance) C4'-P energy: -35.429
bonds (distance) P-C4' energy: -32.741
flat angles C4'-P-C4' energy: -40.454
flat angles P-C4'-P energy: -18.980
tors. eta vs tors. theta energy: -43.623
Dist. restrs. and SS energy: 11.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 349
Temperature: 0.950000
Total energy: -521.998158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.998158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.633513 (E_RNA)
where:
Base-Base interactions energy: -356.037
where: short stacking energy: -150.777
Base-Backbone interact. energy: 0.485
local terms energy: -178.081612
where:
bonds (distance) C4'-P energy: -27.738
bonds (distance) P-C4' energy: -36.240
flat angles C4'-P-C4' energy: -40.744
flat angles P-C4'-P energy: -29.265
tors. eta vs tors. theta energy: -44.095
Dist. restrs. and SS energy: 11.635 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 349
Temperature: 1.000000
Total energy: -486.685083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.685083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.196571 (E_RNA)
where:
Base-Base interactions energy: -340.660
where: short stacking energy: -137.345
Base-Backbone interact. energy: 0.292
local terms energy: -162.828424
where:
bonds (distance) C4'-P energy: -27.395
bonds (distance) P-C4' energy: -34.181
flat angles C4'-P-C4' energy: -36.484
flat angles P-C4'-P energy: -27.392
tors. eta vs tors. theta energy: -37.376
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: 4, replica: 4
=====================================
Write number: 349
Temperature: 1.050000
Total energy: -481.808674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.808674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.712751 (E_RNA)
where:
Base-Base interactions energy: -346.150
where: short stacking energy: -141.418
Base-Backbone interact. energy: 3.041
local terms energy: -150.603682
where:
bonds (distance) C4'-P energy: -19.716
bonds (distance) P-C4' energy: -28.266
flat angles C4'-P-C4' energy: -31.103
flat angles P-C4'-P energy: -27.031
tors. eta vs tors. theta energy: -44.487
Dist. restrs. and SS energy: 11.904 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 349
Temperature: 1.100000
Total energy: -399.865386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.865386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.945318 (E_RNA)
where:
Base-Base interactions energy: -271.298
where: short stacking energy: -97.489
Base-Backbone interact. energy: -0.935
local terms energy: -144.789665
where:
bonds (distance) C4'-P energy: -33.093
bonds (distance) P-C4' energy: -37.230
flat angles C4'-P-C4' energy: -23.210
flat angles P-C4'-P energy: -26.235
tors. eta vs tors. theta energy: -25.021
Dist. restrs. and SS energy: 17.080 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 349
Temperature: 1.150000
Total energy: -353.438711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.438711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.672251 (E_RNA)
where:
Base-Base interactions energy: -220.067
where: short stacking energy: -104.657
Base-Backbone interact. energy: -0.878
local terms energy: -139.727332
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -33.093
flat angles C4'-P-C4' energy: -25.828
flat angles P-C4'-P energy: -20.785
tors. eta vs tors. theta energy: -30.481
Dist. restrs. and SS energy: 7.234 (S_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: 349
Temperature: 1.200000
Total energy: -242.495188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.495188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -258.881433 (E_RNA)
where:
Base-Base interactions energy: -147.101
where: short stacking energy: -81.824
Base-Backbone interact. energy: 0.013
local terms energy: -111.793527
where:
bonds (distance) C4'-P energy: -28.081
bonds (distance) P-C4' energy: -31.233
flat angles C4'-P-C4' energy: -27.170
flat angles P-C4'-P energy: -15.592
tors. eta vs tors. theta energy: -9.718
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: 3
=====================================
Write number: 349
Temperature: 1.250000
Total energy: -254.603655 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -254.603655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.031640 (E_RNA)
where:
Base-Base interactions energy: -152.334
where: short stacking energy: -60.187
Base-Backbone interact. energy: -2.449
local terms energy: -113.248579
where:
bonds (distance) C4'-P energy: -28.427
bonds (distance) P-C4' energy: -32.794
flat angles C4'-P-C4' energy: -28.154
flat angles P-C4'-P energy: -15.779
tors. eta vs tors. theta energy: -8.095
Dist. restrs. and SS energy: 13.428 (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: 6
=====================================
Write number: 349
Temperature: 1.300000
Total energy: -169.880252 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.880252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.297446 (E_RNA)
where:
Base-Base interactions energy: -80.461
where: short stacking energy: -51.707
Base-Backbone interact. energy: -0.050
local terms energy: -108.249647
where:
bonds (distance) C4'-P energy: -31.309
bonds (distance) P-C4' energy: -30.403
flat angles C4'-P-C4' energy: -28.608
flat angles P-C4'-P energy: -15.038
tors. eta vs tors. theta energy: -2.892
Dist. restrs. and SS energy: 18.417 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.463 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 349
Temperature: 1.350000
Total energy: -140.309925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.309925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.091534 (E_RNA)
where:
Base-Base interactions energy: -69.171
where: short stacking energy: -30.252
Base-Backbone interact. energy: -0.066
local terms energy: -89.854158
where:
bonds (distance) C4'-P energy: -31.401
bonds (distance) P-C4' energy: -30.967
flat angles C4'-P-C4' energy: -21.395
flat angles P-C4'-P energy: -10.676
tors. eta vs tors. theta energy: 4.585
Dist. restrs. and SS energy: 18.782 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 350
Temperature: 0.900000
Total energy: -517.991199 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.991199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.314265 (E_RNA)
where:
Base-Base interactions energy: -378.061
where: short stacking energy: -154.138
Base-Backbone interact. energy: -1.312
local terms energy: -151.941708
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -31.791
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -38.950
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: 2, replica: 9
=====================================
Write number: 350
Temperature: 0.950000
Total energy: -519.683961 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.683961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.382783 (E_RNA)
where:
Base-Base interactions energy: -372.433
where: short stacking energy: -151.426
Base-Backbone interact. energy: 0.288
local terms energy: -157.238441
where:
bonds (distance) C4'-P energy: -30.613
bonds (distance) P-C4' energy: -28.453
flat angles C4'-P-C4' energy: -33.198
flat angles P-C4'-P energy: -19.442
tors. eta vs tors. theta energy: -45.532
Dist. restrs. and SS energy: 9.699 (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: 4
=====================================
Write number: 350
Temperature: 1.000000
Total energy: -495.911351 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.911351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.584367 (E_RNA)
where:
Base-Base interactions energy: -349.184
where: short stacking energy: -123.049
Base-Backbone interact. energy: 0.447
local terms energy: -155.848059
where:
bonds (distance) C4'-P energy: -36.786
bonds (distance) P-C4' energy: -32.304
flat angles C4'-P-C4' energy: -30.232
flat angles P-C4'-P energy: -12.960
tors. eta vs tors. theta energy: -43.567
Dist. restrs. and SS energy: 8.673 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 350
Temperature: 1.050000
Total energy: -483.149372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.149372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.853179 (E_RNA)
where:
Base-Base interactions energy: -342.177
where: short stacking energy: -128.860
Base-Backbone interact. energy: -1.366
local terms energy: -154.310463
where:
bonds (distance) C4'-P energy: -27.234
bonds (distance) P-C4' energy: -33.247
flat angles C4'-P-C4' energy: -28.475
flat angles P-C4'-P energy: -23.912
tors. eta vs tors. theta energy: -41.443
Dist. restrs. and SS energy: 14.704 (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: 8
=====================================
Write number: 350
Temperature: 1.100000
Total energy: -402.950860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.950860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.436701 (E_RNA)
where:
Base-Base interactions energy: -278.304
where: short stacking energy: -94.043
Base-Backbone interact. energy: -0.825
local terms energy: -138.308259
where:
bonds (distance) C4'-P energy: -34.042
bonds (distance) P-C4' energy: -32.665
flat angles C4'-P-C4' energy: -31.534
flat angles P-C4'-P energy: -16.456
tors. eta vs tors. theta energy: -23.611
Dist. restrs. and SS energy: 14.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 5
=====================================
Write number: 350
Temperature: 1.150000
Total energy: -346.884952 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.884952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.194346 (E_RNA)
where:
Base-Base interactions energy: -209.638
where: short stacking energy: -102.807
Base-Backbone interact. energy: 0.087
local terms energy: -147.643825
where:
bonds (distance) C4'-P energy: -34.205
bonds (distance) P-C4' energy: -27.431
flat angles C4'-P-C4' energy: -29.279
flat angles P-C4'-P energy: -26.700
tors. eta vs tors. theta energy: -30.030
Dist. restrs. and SS energy: 10.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 350
Temperature: 1.200000
Total energy: -302.720102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.720102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.296143 (E_RNA)
where:
Base-Base interactions energy: -183.021
where: short stacking energy: -89.289
Base-Backbone interact. energy: -0.257
local terms energy: -125.018519
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -37.247
flat angles C4'-P-C4' energy: -28.174
flat angles P-C4'-P energy: -14.694
tors. eta vs tors. theta energy: -16.093
Dist. restrs. and SS energy: 5.576 (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: 2
=====================================
Write number: 350
Temperature: 1.250000
Total energy: -225.866544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.866544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.713131 (E_RNA)
where:
Base-Base interactions energy: -150.956
where: short stacking energy: -65.997
Base-Backbone interact. energy: -1.650
local terms energy: -94.106794
where:
bonds (distance) C4'-P energy: -28.236
bonds (distance) P-C4' energy: -22.972
flat angles C4'-P-C4' energy: -26.874
flat angles P-C4'-P energy: -13.455
tors. eta vs tors. theta energy: -2.569
Dist. restrs. and SS energy: 20.847 (S_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: -140.758751 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.758751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.640292 (E_RNA)
where:
Base-Base interactions energy: -61.529
where: short stacking energy: -52.713
Base-Backbone interact. energy: -1.493
local terms energy: -100.617682
where:
bonds (distance) C4'-P energy: -25.819
bonds (distance) P-C4' energy: -29.167
flat angles C4'-P-C4' energy: -24.395
flat angles P-C4'-P energy: -17.971
tors. eta vs tors. theta energy: -3.265
Dist. restrs. and SS energy: 22.882 (S_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: -156.584802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.584802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.969091 (E_RNA)
where:
Base-Base interactions energy: -68.349
where: short stacking energy: -51.510
Base-Backbone interact. energy: -1.588
local terms energy: -97.032342
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -33.554
flat angles C4'-P-C4' energy: -19.099
flat angles P-C4'-P energy: -15.107
tors. eta vs tors. theta energy: -2.155
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 351
Temperature: 0.900000
Total energy: -532.432808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.432808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.095247 (E_RNA)
where:
Base-Base interactions energy: -377.919
where: short stacking energy: -148.078
Base-Backbone interact. energy: -1.537
local terms energy: -167.638637
where:
bonds (distance) C4'-P energy: -33.068
bonds (distance) P-C4' energy: -32.303
flat angles C4'-P-C4' energy: -37.729
flat angles P-C4'-P energy: -24.746
tors. eta vs tors. theta energy: -39.793
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: 2, replica: 9
=====================================
Write number: 351
Temperature: 0.950000
Total energy: -509.511272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.511272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.966557 (E_RNA)
where:
Base-Base interactions energy: -363.378
where: short stacking energy: -155.819
Base-Backbone interact. energy: 0.691
local terms energy: -156.279104
where:
bonds (distance) C4'-P energy: -27.033
bonds (distance) P-C4' energy: -33.431
flat angles C4'-P-C4' energy: -35.052
flat angles P-C4'-P energy: -18.167
tors. eta vs tors. theta energy: -42.597
Dist. restrs. and SS energy: 9.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 351
Temperature: 1.000000
Total energy: -483.124815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.124815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.411007 (E_RNA)
where:
Base-Base interactions energy: -348.277
where: short stacking energy: -131.919
Base-Backbone interact. energy: 0.017
local terms energy: -144.151111
where:
bonds (distance) C4'-P energy: -24.094
bonds (distance) P-C4' energy: -33.686
flat angles C4'-P-C4' energy: -24.574
flat angles P-C4'-P energy: -22.597
tors. eta vs tors. theta energy: -39.199
Dist. restrs. and SS energy: 9.286 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 351
Temperature: 1.050000
Total energy: -493.278859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.278859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.628607 (E_RNA)
where:
Base-Base interactions energy: -350.691
where: short stacking energy: -132.356
Base-Backbone interact. energy: 0.127
local terms energy: -158.064404
where:
bonds (distance) C4'-P energy: -26.485
bonds (distance) P-C4' energy: -33.522
flat angles C4'-P-C4' energy: -33.809
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -40.288
Dist. restrs. and SS energy: 15.350 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 351
Temperature: 1.100000
Total energy: -406.847463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.847463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.527148 (E_RNA)
where:
Base-Base interactions energy: -276.257
where: short stacking energy: -104.024
Base-Backbone interact. energy: -0.360
local terms energy: -147.910695
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -31.994
flat angles C4'-P-C4' energy: -36.057
flat angles P-C4'-P energy: -19.573
tors. eta vs tors. theta energy: -30.399
Dist. restrs. and SS energy: 17.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 351
Temperature: 1.150000
Total energy: -324.399075 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.399075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.602582 (E_RNA)
where:
Base-Base interactions energy: -208.220
where: short stacking energy: -87.593
Base-Backbone interact. energy: -1.535
local terms energy: -129.847348
where:
bonds (distance) C4'-P energy: -31.647
bonds (distance) P-C4' energy: -30.562
flat angles C4'-P-C4' energy: -32.592
flat angles P-C4'-P energy: -14.832
tors. eta vs tors. theta energy: -20.215
Dist. restrs. and SS energy: 15.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 351
Temperature: 1.200000
Total energy: -300.000028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.000028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.543541 (E_RNA)
where:
Base-Base interactions energy: -182.767
where: short stacking energy: -70.911
Base-Backbone interact. energy: -0.271
local terms energy: -127.505224
where:
bonds (distance) C4'-P energy: -23.469
bonds (distance) P-C4' energy: -35.595
flat angles C4'-P-C4' energy: -22.922
flat angles P-C4'-P energy: -26.854
tors. eta vs tors. theta energy: -18.665
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: 8, replica: 2
=====================================
Write number: 351
Temperature: 1.250000
Total energy: -244.069433 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.069433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.363878 (E_RNA)
where:
Base-Base interactions energy: -150.768
where: short stacking energy: -75.069
Base-Backbone interact. energy: 1.461
local terms energy: -108.056278
where:
bonds (distance) C4'-P energy: -27.170
bonds (distance) P-C4' energy: -30.704
flat angles C4'-P-C4' energy: -27.133
flat angles P-C4'-P energy: -14.856
tors. eta vs tors. theta energy: -8.193
Dist. restrs. and SS energy: 13.294 (S_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: -179.883436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.883436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.651280 (E_RNA)
where:
Base-Base interactions energy: -84.397
where: short stacking energy: -48.936
Base-Backbone interact. energy: -1.489
local terms energy: -105.764648
where:
bonds (distance) C4'-P energy: -27.975
bonds (distance) P-C4' energy: -30.118
flat angles C4'-P-C4' energy: -27.428
flat angles P-C4'-P energy: -18.697
tors. eta vs tors. theta energy: -1.547
Dist. restrs. and SS energy: 11.768 (S_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: -125.070771 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.070771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.476732 (E_RNA)
where:
Base-Base interactions energy: -54.285
where: short stacking energy: -29.180
Base-Backbone interact. energy: -0.521
local terms energy: -80.671394
where:
bonds (distance) C4'-P energy: -24.038
bonds (distance) P-C4' energy: -31.823
flat angles C4'-P-C4' energy: -19.588
flat angles P-C4'-P energy: -6.104
tors. eta vs tors. theta energy: 0.883
Dist. restrs. and SS energy: 10.406 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 352
Temperature: 0.900000
Total energy: -527.822249 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.822249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.870444 (E_RNA)
where:
Base-Base interactions energy: -382.532
where: short stacking energy: -139.604
Base-Backbone interact. energy: -1.768
local terms energy: -157.867074
where:
bonds (distance) C4'-P energy: -24.760
bonds (distance) P-C4' energy: -37.718
flat angles C4'-P-C4' energy: -32.922
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -39.378
Dist. restrs. and SS energy: 14.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 352
Temperature: 0.950000
Total energy: -516.839778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.839778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.463711 (E_RNA)
where:
Base-Base interactions energy: -366.127
where: short stacking energy: -149.090
Base-Backbone interact. energy: -0.727
local terms energy: -159.609957
where:
bonds (distance) C4'-P energy: -35.822
bonds (distance) P-C4' energy: -30.412
flat angles C4'-P-C4' energy: -31.957
flat angles P-C4'-P energy: -22.198
tors. eta vs tors. theta energy: -39.221
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: 3, replica: 10
=====================================
Write number: 352
Temperature: 1.000000
Total energy: -507.235905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.235905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.340896 (E_RNA)
where:
Base-Base interactions energy: -356.658
where: short stacking energy: -131.108
Base-Backbone interact. energy: -1.664
local terms energy: -162.019599
where:
bonds (distance) C4'-P energy: -32.641
bonds (distance) P-C4' energy: -35.638
flat angles C4'-P-C4' energy: -29.854
flat angles P-C4'-P energy: -23.337
tors. eta vs tors. theta energy: -40.549
Dist. restrs. and SS energy: 13.105 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 352
Temperature: 1.050000
Total energy: -479.502152 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.502152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.044123 (E_RNA)
where:
Base-Base interactions energy: -344.099
where: short stacking energy: -135.082
Base-Backbone interact. energy: -1.901
local terms energy: -145.044283
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -30.775
flat angles C4'-P-C4' energy: -32.092
flat angles P-C4'-P energy: -21.810
tors. eta vs tors. theta energy: -37.783
Dist. restrs. and SS energy: 11.542 (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: 8
=====================================
Write number: 352
Temperature: 1.100000
Total energy: -431.429932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.429932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.654896 (E_RNA)
where:
Base-Base interactions energy: -295.960
where: short stacking energy: -114.046
Base-Backbone interact. energy: -1.769
local terms energy: -151.926273
where:
bonds (distance) C4'-P energy: -31.988
bonds (distance) P-C4' energy: -32.728
flat angles C4'-P-C4' energy: -37.470
flat angles P-C4'-P energy: -18.630
tors. eta vs tors. theta energy: -31.110
Dist. restrs. and SS energy: 18.225 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 352
Temperature: 1.150000
Total energy: -316.154634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.154634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.696789 (E_RNA)
where:
Base-Base interactions energy: -177.665
where: short stacking energy: -86.680
Base-Backbone interact. energy: -0.464
local terms energy: -147.392495
where:
bonds (distance) C4'-P energy: -32.619
bonds (distance) P-C4' energy: -34.477
flat angles C4'-P-C4' energy: -40.131
flat angles P-C4'-P energy: -14.023
tors. eta vs tors. theta energy: -26.142
Dist. restrs. and SS energy: 8.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.824 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 5
=====================================
Write number: 352
Temperature: 1.200000
Total energy: -293.628958 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.628958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.610516 (E_RNA)
where:
Base-Base interactions energy: -182.981
where: short stacking energy: -74.265
Base-Backbone interact. energy: 0.693
local terms energy: -124.321942
where:
bonds (distance) C4'-P energy: -32.951
bonds (distance) P-C4' energy: -20.909
flat angles C4'-P-C4' energy: -31.519
flat angles P-C4'-P energy: -22.271
tors. eta vs tors. theta energy: -16.672
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: 8, replica: 2
=====================================
Write number: 352
Temperature: 1.250000
Total energy: -228.439175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -228.439175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.360147 (E_RNA)
where:
Base-Base interactions energy: -135.755
where: short stacking energy: -52.216
Base-Backbone interact. energy: -0.222
local terms energy: -112.382298
where:
bonds (distance) C4'-P energy: -37.982
bonds (distance) P-C4' energy: -23.899
flat angles C4'-P-C4' energy: -28.385
flat angles P-C4'-P energy: -19.446
tors. eta vs tors. theta energy: -2.671
Dist. restrs. and SS energy: 19.921 (S_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: 352
Temperature: 1.300000
Total energy: -179.106158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.106158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.756097 (E_RNA)
where:
Base-Base interactions energy: -91.102
where: short stacking energy: -71.291
Base-Backbone interact. energy: -0.268
local terms energy: -102.386068
where:
bonds (distance) C4'-P energy: -21.481
bonds (distance) P-C4' energy: -31.943
flat angles C4'-P-C4' energy: -25.342
flat angles P-C4'-P energy: -12.944
tors. eta vs tors. theta energy: -10.676
Dist. restrs. and SS energy: 14.650 (S_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: 352
Temperature: 1.350000
Total energy: -162.835381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.835381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.936125 (E_RNA)
where:
Base-Base interactions energy: -86.651
where: short stacking energy: -60.415
Base-Backbone interact. energy: 2.000
local terms energy: -101.284982
where:
bonds (distance) C4'-P energy: -26.788
bonds (distance) P-C4' energy: -31.408
flat angles C4'-P-C4' energy: -22.504
flat angles P-C4'-P energy: -15.515
tors. eta vs tors. theta energy: -5.069
Dist. restrs. and SS energy: 23.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 353
Temperature: 0.900000
Total energy: -525.058276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.058276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.077292 (E_RNA)
where:
Base-Base interactions energy: -371.295
where: short stacking energy: -143.267
Base-Backbone interact. energy: -1.797
local terms energy: -164.985382
where:
bonds (distance) C4'-P energy: -33.146
bonds (distance) P-C4' energy: -27.595
flat angles C4'-P-C4' energy: -36.191
flat angles P-C4'-P energy: -25.167
tors. eta vs tors. theta energy: -42.887
Dist. restrs. and SS energy: 13.019 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 353
Temperature: 0.950000
Total energy: -515.309963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.309963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.684014 (E_RNA)
where:
Base-Base interactions energy: -363.561
where: short stacking energy: -145.103
Base-Backbone interact. energy: -0.315
local terms energy: -164.807766
where:
bonds (distance) C4'-P energy: -30.026
bonds (distance) P-C4' energy: -33.505
flat angles C4'-P-C4' energy: -35.205
flat angles P-C4'-P energy: -23.277
tors. eta vs tors. theta energy: -42.795
Dist. restrs. and SS energy: 13.374 (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: 10
=====================================
Write number: 353
Temperature: 1.000000
Total energy: -493.409375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.409375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.955085 (E_RNA)
where:
Base-Base interactions energy: -353.335
where: short stacking energy: -137.830
Base-Backbone interact. energy: 1.731
local terms energy: -155.350943
where:
bonds (distance) C4'-P energy: -32.130
bonds (distance) P-C4' energy: -31.571
flat angles C4'-P-C4' energy: -30.274
flat angles P-C4'-P energy: -24.135
tors. eta vs tors. theta energy: -37.241
Dist. restrs. and SS energy: 13.546 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 353
Temperature: 1.050000
Total energy: -466.860274 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.860274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.668547 (E_RNA)
where:
Base-Base interactions energy: -312.272
where: short stacking energy: -142.922
Base-Backbone interact. energy: -0.195
local terms energy: -167.201648
where:
bonds (distance) C4'-P energy: -34.268
bonds (distance) P-C4' energy: -31.600
flat angles C4'-P-C4' energy: -34.583
flat angles P-C4'-P energy: -26.889
tors. eta vs tors. theta energy: -39.862
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: 8
=====================================
Write number: 353
Temperature: 1.100000
Total energy: -424.566497 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.566497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.633756 (E_RNA)
where:
Base-Base interactions energy: -309.562
where: short stacking energy: -121.453
Base-Backbone interact. energy: -0.007
local terms energy: -133.064874
where:
bonds (distance) C4'-P energy: -20.840
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -32.153
flat angles P-C4'-P energy: -23.609
tors. eta vs tors. theta energy: -28.772
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: 6, replica: 3
=====================================
Write number: 353
Temperature: 1.150000
Total energy: -304.534862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.534862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.853914 (E_RNA)
where:
Base-Base interactions energy: -197.039
where: short stacking energy: -73.260
Base-Backbone interact. energy: -1.028
local terms energy: -119.787002
where:
bonds (distance) C4'-P energy: -30.602
bonds (distance) P-C4' energy: -30.318
flat angles C4'-P-C4' energy: -33.548
flat angles P-C4'-P energy: -7.838
tors. eta vs tors. theta energy: -17.481
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: 7, replica: 5
=====================================
Write number: 353
Temperature: 1.200000
Total energy: -290.164492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.164492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.367221 (E_RNA)
where:
Base-Base interactions energy: -188.536
where: short stacking energy: -83.174
Base-Backbone interact. energy: 2.868
local terms energy: -122.699157
where:
bonds (distance) C4'-P energy: -33.814
bonds (distance) P-C4' energy: -25.712
flat angles C4'-P-C4' energy: -27.566
flat angles P-C4'-P energy: -24.742
tors. eta vs tors. theta energy: -10.865
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: 8, replica: 2
=====================================
Write number: 353
Temperature: 1.250000
Total energy: -259.767473 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.767473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.442019 (E_RNA)
where:
Base-Base interactions energy: -160.308
where: short stacking energy: -72.290
Base-Backbone interact. energy: 0.837
local terms energy: -118.970568
where:
bonds (distance) C4'-P energy: -26.389
bonds (distance) P-C4' energy: -35.796
flat angles C4'-P-C4' energy: -29.961
flat angles P-C4'-P energy: -14.936
tors. eta vs tors. theta energy: -11.889
Dist. restrs. and SS energy: 18.675 (S_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: 353
Temperature: 1.300000
Total energy: -146.664534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.664534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.610282 (E_RNA)
where:
Base-Base interactions energy: -73.770
where: short stacking energy: -39.273
Base-Backbone interact. energy: 2.273
local terms energy: -92.113115
where:
bonds (distance) C4'-P energy: -30.091
bonds (distance) P-C4' energy: -21.594
flat angles C4'-P-C4' energy: -18.979
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: 0.815
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: 10, replica: 6
=====================================
Write number: 353
Temperature: 1.350000
Total energy: -159.470434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.470434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.345171 (E_RNA)
where:
Base-Base interactions energy: -86.705
where: short stacking energy: -44.240
Base-Backbone interact. energy: 1.184
local terms energy: -85.824236
where:
bonds (distance) C4'-P energy: -23.856
bonds (distance) P-C4' energy: -18.472
flat angles C4'-P-C4' energy: -26.271
flat angles P-C4'-P energy: -17.387
tors. eta vs tors. theta energy: 0.163
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 354
Temperature: 0.900000
Total energy: -539.408847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.408847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.821224 (E_RNA)
where:
Base-Base interactions energy: -378.710
where: short stacking energy: -138.093
Base-Backbone interact. energy: 0.235
local terms energy: -174.346625
where:
bonds (distance) C4'-P energy: -34.824
bonds (distance) P-C4' energy: -38.726
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -25.048
tors. eta vs tors. theta energy: -44.176
Dist. restrs. and SS energy: 13.412 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 354
Temperature: 0.950000
Total energy: -534.318033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.318033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.950078 (E_RNA)
where:
Base-Base interactions energy: -380.523
where: short stacking energy: -161.539
Base-Backbone interact. energy: -0.251
local terms energy: -163.175459
where:
bonds (distance) C4'-P energy: -29.520
bonds (distance) P-C4' energy: -27.271
flat angles C4'-P-C4' energy: -33.017
flat angles P-C4'-P energy: -22.108
tors. eta vs tors. theta energy: -51.260
Dist. restrs. and SS energy: 9.632 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 354
Temperature: 1.000000
Total energy: -486.470182 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.470182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.416586 (E_RNA)
where:
Base-Base interactions energy: -332.536
where: short stacking energy: -143.043
Base-Backbone interact. energy: -1.363
local terms energy: -163.517537
where:
bonds (distance) C4'-P energy: -27.288
bonds (distance) P-C4' energy: -26.947
flat angles C4'-P-C4' energy: -36.542
flat angles P-C4'-P energy: -28.536
tors. eta vs tors. theta energy: -44.204
Dist. restrs. and SS energy: 10.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 354
Temperature: 1.050000
Total energy: -466.798849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.798849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.112557 (E_RNA)
where:
Base-Base interactions energy: -322.477
where: short stacking energy: -135.248
Base-Backbone interact. energy: -1.207
local terms energy: -158.428803
where:
bonds (distance) C4'-P energy: -28.003
bonds (distance) P-C4' energy: -35.051
flat angles C4'-P-C4' energy: -38.416
flat angles P-C4'-P energy: -20.453
tors. eta vs tors. theta energy: -36.506
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: 8
=====================================
Write number: 354
Temperature: 1.100000
Total energy: -425.122147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.122147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.062026 (E_RNA)
where:
Base-Base interactions energy: -295.324
where: short stacking energy: -111.131
Base-Backbone interact. energy: 1.370
local terms energy: -150.107809
where:
bonds (distance) C4'-P energy: -33.762
bonds (distance) P-C4' energy: -22.900
flat angles C4'-P-C4' energy: -33.658
flat angles P-C4'-P energy: -28.182
tors. eta vs tors. theta energy: -31.606
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: 6, replica: 3
=====================================
Write number: 354
Temperature: 1.150000
Total energy: -367.676994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.676994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.304882 (E_RNA)
where:
Base-Base interactions energy: -254.174
where: short stacking energy: -101.977
Base-Backbone interact. energy: -0.992
local terms energy: -122.138480
where:
bonds (distance) C4'-P energy: -28.319
bonds (distance) P-C4' energy: -25.491
flat angles C4'-P-C4' energy: -31.435
flat angles P-C4'-P energy: -11.728
tors. eta vs tors. theta energy: -25.166
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: 7, replica: 2
=====================================
Write number: 354
Temperature: 1.200000
Total energy: -252.473159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.473159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.879716 (E_RNA)
where:
Base-Base interactions energy: -148.760
where: short stacking energy: -70.014
Base-Backbone interact. energy: 0.245
local terms energy: -116.365196
where:
bonds (distance) C4'-P energy: -25.791
bonds (distance) P-C4' energy: -29.769
flat angles C4'-P-C4' energy: -24.667
flat angles P-C4'-P energy: -21.121
tors. eta vs tors. theta energy: -15.017
Dist. restrs. and SS energy: 12.407 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 354
Temperature: 1.250000
Total energy: -256.579928 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.579928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.018506 (E_RNA)
where:
Base-Base interactions energy: -160.337
where: short stacking energy: -74.266
Base-Backbone interact. energy: -0.176
local terms energy: -111.504817
where:
bonds (distance) C4'-P energy: -25.226
bonds (distance) P-C4' energy: -28.115
flat angles C4'-P-C4' energy: -25.456
flat angles P-C4'-P energy: -21.791
tors. eta vs tors. theta energy: -10.916
Dist. restrs. and SS energy: 15.439 (S_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: -155.450821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.450821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.607389 (E_RNA)
where:
Base-Base interactions energy: -80.013
where: short stacking energy: -36.779
Base-Backbone interact. energy: 0.175
local terms energy: -92.769496
where:
bonds (distance) C4'-P energy: -26.634
bonds (distance) P-C4' energy: -25.278
flat angles C4'-P-C4' energy: -27.080
flat angles P-C4'-P energy: -16.323
tors. eta vs tors. theta energy: 2.546
Dist. restrs. and SS energy: 17.157 (S_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: -138.515346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.515346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.230886 (E_RNA)
where:
Base-Base interactions energy: -59.536
where: short stacking energy: -35.940
Base-Backbone interact. energy: 0.190
local terms energy: -92.884720
where:
bonds (distance) C4'-P energy: -37.505
bonds (distance) P-C4' energy: -32.722
flat angles C4'-P-C4' energy: -17.332
flat angles P-C4'-P energy: -15.390
tors. eta vs tors. theta energy: 10.065
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 355
Temperature: 0.900000
Total energy: -532.151764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.151764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.287202 (E_RNA)
where:
Base-Base interactions energy: -375.677
where: short stacking energy: -142.088
Base-Backbone interact. energy: -1.239
local terms energy: -167.789254
where:
bonds (distance) C4'-P energy: -29.508
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -26.817
tors. eta vs tors. theta energy: -43.246
Dist. restrs. and SS energy: 12.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 355
Temperature: 0.950000
Total energy: -518.669532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.669532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.457888 (E_RNA)
where:
Base-Base interactions energy: -364.260
where: short stacking energy: -150.298
Base-Backbone interact. energy: -0.731
local terms energy: -162.525855
where:
bonds (distance) C4'-P energy: -30.795
bonds (distance) P-C4' energy: -28.669
flat angles C4'-P-C4' energy: -35.179
flat angles P-C4'-P energy: -22.778
tors. eta vs tors. theta energy: -45.105
Dist. restrs. and SS energy: 8.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 355
Temperature: 1.000000
Total energy: -510.958806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.958806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.139784 (E_RNA)
where:
Base-Base interactions energy: -361.745
where: short stacking energy: -128.095
Base-Backbone interact. energy: -2.698
local terms energy: -158.697249
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -33.671
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -24.598
tors. eta vs tors. theta energy: -40.461
Dist. restrs. and SS energy: 12.181 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 355
Temperature: 1.050000
Total energy: -479.913972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.913972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.191514 (E_RNA)
where:
Base-Base interactions energy: -342.384
where: short stacking energy: -135.051
Base-Backbone interact. energy: -1.220
local terms energy: -149.587553
where:
bonds (distance) C4'-P energy: -34.226
bonds (distance) P-C4' energy: -24.103
flat angles C4'-P-C4' energy: -34.993
flat angles P-C4'-P energy: -20.602
tors. eta vs tors. theta energy: -35.664
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: 5, replica: 8
=====================================
Write number: 355
Temperature: 1.100000
Total energy: -430.087842 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.087842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.360667 (E_RNA)
where:
Base-Base interactions energy: -305.817
where: short stacking energy: -118.236
Base-Backbone interact. energy: -1.319
local terms energy: -141.224758
where:
bonds (distance) C4'-P energy: -26.105
bonds (distance) P-C4' energy: -27.334
flat angles C4'-P-C4' energy: -31.252
flat angles P-C4'-P energy: -25.561
tors. eta vs tors. theta energy: -30.972
Dist. restrs. and SS energy: 18.273 (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: 3
=====================================
Write number: 355
Temperature: 1.150000
Total energy: -362.846493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.846493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -373.100823 (E_RNA)
where:
Base-Base interactions energy: -233.430
where: short stacking energy: -107.034
Base-Backbone interact. energy: -0.468
local terms energy: -139.202759
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -34.956
flat angles C4'-P-C4' energy: -21.478
flat angles P-C4'-P energy: -20.776
tors. eta vs tors. theta energy: -33.317
Dist. restrs. and SS energy: 10.254 (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: 2
=====================================
Write number: 355
Temperature: 1.200000
Total energy: -280.619315 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.619315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -301.701781 (E_RNA)
where:
Base-Base interactions energy: -187.921
where: short stacking energy: -71.919
Base-Backbone interact. energy: 1.603
local terms energy: -115.383484
where:
bonds (distance) C4'-P energy: -27.704
bonds (distance) P-C4' energy: -34.459
flat angles C4'-P-C4' energy: -26.596
flat angles P-C4'-P energy: -17.567
tors. eta vs tors. theta energy: -9.057
Dist. restrs. and SS energy: 21.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 355
Temperature: 1.250000
Total energy: -271.171999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.171999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.035255 (E_RNA)
where:
Base-Base interactions energy: -181.428
where: short stacking energy: -75.596
Base-Backbone interact. energy: 2.268
local terms energy: -102.874537
where:
bonds (distance) C4'-P energy: -22.867
bonds (distance) P-C4' energy: -31.553
flat angles C4'-P-C4' energy: -26.882
flat angles P-C4'-P energy: -13.306
tors. eta vs tors. theta energy: -8.266
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: 9, replica: 6
=====================================
Write number: 355
Temperature: 1.300000
Total energy: -175.379932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.379932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.636144 (E_RNA)
where:
Base-Base interactions energy: -108.552
where: short stacking energy: -31.865
Base-Backbone interact. energy: 4.881
local terms energy: -90.964769
where:
bonds (distance) C4'-P energy: -35.651
bonds (distance) P-C4' energy: -30.419
flat angles C4'-P-C4' energy: -12.290
flat angles P-C4'-P energy: -15.100
tors. eta vs tors. theta energy: 2.495
Dist. restrs. and SS energy: 19.256 (S_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: -199.811702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.811702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.185701 (E_RNA)
where:
Base-Base interactions energy: -113.596
where: short stacking energy: -47.450
Base-Backbone interact. energy: -0.216
local terms energy: -93.187062
where:
bonds (distance) C4'-P energy: -26.281
bonds (distance) P-C4' energy: -31.261
flat angles C4'-P-C4' energy: -19.816
flat angles P-C4'-P energy: -17.296
tors. eta vs tors. theta energy: 1.467
Dist. restrs. and SS energy: 6.374 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.813 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 356
Temperature: 0.900000
Total energy: -539.166592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.166592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.841733 (E_RNA)
where:
Base-Base interactions energy: -371.759
where: short stacking energy: -144.517
Base-Backbone interact. energy: -2.169
local terms energy: -178.257521
where:
bonds (distance) C4'-P energy: -37.050
bonds (distance) P-C4' energy: -37.068
flat angles C4'-P-C4' energy: -33.875
flat angles P-C4'-P energy: -22.896
tors. eta vs tors. theta energy: -47.369
Dist. restrs. and SS energy: 10.675 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.344 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 356
Temperature: 0.950000
Total energy: -537.103783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.103783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.358190 (E_RNA)
where:
Base-Base interactions energy: -375.952
where: short stacking energy: -156.992
Base-Backbone interact. energy: -1.219
local terms energy: -169.187405
where:
bonds (distance) C4'-P energy: -32.904
bonds (distance) P-C4' energy: -34.374
flat angles C4'-P-C4' energy: -34.346
flat angles P-C4'-P energy: -23.217
tors. eta vs tors. theta energy: -44.347
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: 4
=====================================
Write number: 356
Temperature: 1.000000
Total energy: -505.227479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.227479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.196444 (E_RNA)
where:
Base-Base interactions energy: -351.884
where: short stacking energy: -133.769
Base-Backbone interact. energy: -0.896
local terms energy: -166.415627
where:
bonds (distance) C4'-P energy: -25.180
bonds (distance) P-C4' energy: -36.966
flat angles C4'-P-C4' energy: -38.803
flat angles P-C4'-P energy: -23.386
tors. eta vs tors. theta energy: -42.080
Dist. restrs. and SS energy: 13.969 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 356
Temperature: 1.050000
Total energy: -466.267172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.267172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.247731 (E_RNA)
where:
Base-Base interactions energy: -332.178
where: short stacking energy: -123.505
Base-Backbone interact. energy: 0.128
local terms energy: -146.197406
where:
bonds (distance) C4'-P energy: -25.451
bonds (distance) P-C4' energy: -34.873
flat angles C4'-P-C4' energy: -28.816
flat angles P-C4'-P energy: -22.156
tors. eta vs tors. theta energy: -34.901
Dist. restrs. and SS energy: 11.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 356
Temperature: 1.100000
Total energy: -419.980674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.980674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.800296 (E_RNA)
where:
Base-Base interactions energy: -295.662
where: short stacking energy: -98.364
Base-Backbone interact. energy: -0.555
local terms energy: -140.583154
where:
bonds (distance) C4'-P energy: -28.344
bonds (distance) P-C4' energy: -33.821
flat angles C4'-P-C4' energy: -29.286
flat angles P-C4'-P energy: -27.323
tors. eta vs tors. theta energy: -21.809
Dist. restrs. and SS energy: 16.820 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 356
Temperature: 1.150000
Total energy: -386.992888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.992888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.630514 (E_RNA)
where:
Base-Base interactions energy: -262.333
where: short stacking energy: -107.020
Base-Backbone interact. energy: 0.116
local terms energy: -136.414185
where:
bonds (distance) C4'-P energy: -25.673
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -30.335
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -28.136
Dist. restrs. and SS energy: 11.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 356
Temperature: 1.200000
Total energy: -296.468839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.468839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.006603 (E_RNA)
where:
Base-Base interactions energy: -188.228
where: short stacking energy: -79.452
Base-Backbone interact. energy: -1.190
local terms energy: -125.589397
where:
bonds (distance) C4'-P energy: -29.001
bonds (distance) P-C4' energy: -35.328
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -19.867
tors. eta vs tors. theta energy: -12.805
Dist. restrs. and SS energy: 18.538 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 356
Temperature: 1.250000
Total energy: -252.121419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.121419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.098339 (E_RNA)
where:
Base-Base interactions energy: -152.339
where: short stacking energy: -75.437
Base-Backbone interact. energy: 1.118
local terms energy: -115.877569
where:
bonds (distance) C4'-P energy: -25.904
bonds (distance) P-C4' energy: -39.789
flat angles C4'-P-C4' energy: -20.274
flat angles P-C4'-P energy: -15.972
tors. eta vs tors. theta energy: -13.938
Dist. restrs. and SS energy: 14.977 (S_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: -214.264149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.264149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.443664 (E_RNA)
where:
Base-Base interactions energy: -124.165
where: short stacking energy: -64.588
Base-Backbone interact. energy: -1.255
local terms energy: -106.023376
where:
bonds (distance) C4'-P energy: -25.459
bonds (distance) P-C4' energy: -29.242
flat angles C4'-P-C4' energy: -22.257
flat angles P-C4'-P energy: -20.931
tors. eta vs tors. theta energy: -8.135
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: 10, replica: 6
=====================================
Write number: 356
Temperature: 1.350000
Total energy: -148.123153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.123153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.731026 (E_RNA)
where:
Base-Base interactions energy: -71.735
where: short stacking energy: -42.327
Base-Backbone interact. energy: 2.315
local terms energy: -88.311550
where:
bonds (distance) C4'-P energy: -24.226
bonds (distance) P-C4' energy: -24.469
flat angles C4'-P-C4' energy: -13.059
flat angles P-C4'-P energy: -21.899
tors. eta vs tors. theta energy: -4.658
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 357
Temperature: 0.900000
Total energy: -536.834489 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.834489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.911534 (E_RNA)
where:
Base-Base interactions energy: -380.259
where: short stacking energy: -144.825
Base-Backbone interact. energy: -1.145
local terms energy: -167.507990
where:
bonds (distance) C4'-P energy: -30.252
bonds (distance) P-C4' energy: -29.823
flat angles C4'-P-C4' energy: -37.546
flat angles P-C4'-P energy: -23.991
tors. eta vs tors. theta energy: -45.895
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: 9
=====================================
Write number: 357
Temperature: 0.950000
Total energy: -531.392346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.392346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.317156 (E_RNA)
where:
Base-Base interactions energy: -381.703
where: short stacking energy: -156.695
Base-Backbone interact. energy: -0.404
local terms energy: -159.210016
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -29.058
flat angles C4'-P-C4' energy: -33.910
flat angles P-C4'-P energy: -19.429
tors. eta vs tors. theta energy: -46.643
Dist. restrs. and SS energy: 9.925 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 357
Temperature: 1.000000
Total energy: -506.351995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.351995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.043826 (E_RNA)
where:
Base-Base interactions energy: -349.493
where: short stacking energy: -155.622
Base-Backbone interact. energy: -3.280
local terms energy: -163.271053
where:
bonds (distance) C4'-P energy: -29.081
bonds (distance) P-C4' energy: -30.081
flat angles C4'-P-C4' energy: -32.325
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -45.321
Dist. restrs. and SS energy: 9.692 (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: 10
=====================================
Write number: 357
Temperature: 1.050000
Total energy: -492.930761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.930761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.302381 (E_RNA)
where:
Base-Base interactions energy: -344.981
where: short stacking energy: -136.070
Base-Backbone interact. energy: -1.531
local terms energy: -158.790317
where:
bonds (distance) C4'-P energy: -32.941
bonds (distance) P-C4' energy: -31.031
flat angles C4'-P-C4' energy: -33.771
flat angles P-C4'-P energy: -24.898
tors. eta vs tors. theta energy: -36.150
Dist. restrs. and SS energy: 12.372 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 357
Temperature: 1.100000
Total energy: -416.498368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.498368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.647707 (E_RNA)
where:
Base-Base interactions energy: -305.669
where: short stacking energy: -114.491
Base-Backbone interact. energy: 0.473
local terms energy: -128.451740
where:
bonds (distance) C4'-P energy: -21.650
bonds (distance) P-C4' energy: -31.529
flat angles C4'-P-C4' energy: -28.588
flat angles P-C4'-P energy: -17.671
tors. eta vs tors. theta energy: -29.014
Dist. restrs. and SS energy: 17.149 (S_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: 357
Temperature: 1.150000
Total energy: -387.832925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.832925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.796100 (E_RNA)
where:
Base-Base interactions energy: -262.669
where: short stacking energy: -96.420
Base-Backbone interact. energy: 1.335
local terms energy: -136.461574
where:
bonds (distance) C4'-P energy: -32.153
bonds (distance) P-C4' energy: -24.371
flat angles C4'-P-C4' energy: -35.907
flat angles P-C4'-P energy: -17.763
tors. eta vs tors. theta energy: -26.268
Dist. restrs. and SS energy: 9.963 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 357
Temperature: 1.200000
Total energy: -306.387838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.387838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.623714 (E_RNA)
where:
Base-Base interactions energy: -196.935
where: short stacking energy: -89.254
Base-Backbone interact. energy: -0.503
local terms energy: -120.940753
where:
bonds (distance) C4'-P energy: -25.587
bonds (distance) P-C4' energy: -35.379
flat angles C4'-P-C4' energy: -25.885
flat angles P-C4'-P energy: -15.076
tors. eta vs tors. theta energy: -19.014
Dist. restrs. and SS energy: 11.236 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 357
Temperature: 1.250000
Total energy: -267.456726 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.456726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.459924 (E_RNA)
where:
Base-Base interactions energy: -147.813
where: short stacking energy: -74.483
Base-Backbone interact. energy: -0.405
local terms energy: -129.241875
where:
bonds (distance) C4'-P energy: -32.579
bonds (distance) P-C4' energy: -30.159
flat angles C4'-P-C4' energy: -26.183
flat angles P-C4'-P energy: -21.590
tors. eta vs tors. theta energy: -18.731
Dist. restrs. and SS energy: 10.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 7
=====================================
Write number: 357
Temperature: 1.300000
Total energy: -138.173654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.173654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.880494 (E_RNA)
where:
Base-Base interactions energy: -66.458
where: short stacking energy: -38.462
Base-Backbone interact. energy: -1.261
local terms energy: -79.161197
where:
bonds (distance) C4'-P energy: -17.502
bonds (distance) P-C4' energy: -30.006
flat angles C4'-P-C4' energy: -22.523
flat angles P-C4'-P energy: -10.328
tors. eta vs tors. theta energy: 1.199
Dist. restrs. and SS energy: 8.707 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 357
Temperature: 1.350000
Total energy: -151.069141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.069141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.047395 (E_RNA)
where:
Base-Base interactions energy: -80.775
where: short stacking energy: -50.389
Base-Backbone interact. energy: 1.632
local terms energy: -92.905304
where:
bonds (distance) C4'-P energy: -29.770
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -15.824
flat angles P-C4'-P energy: -18.705
tors. eta vs tors. theta energy: -0.347
Dist. restrs. and SS energy: 20.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 358
Temperature: 0.900000
Total energy: -533.361915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.361915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.435116 (E_RNA)
where:
Base-Base interactions energy: -376.147
where: short stacking energy: -155.653
Base-Backbone interact. energy: -1.340
local terms energy: -167.947159
where:
bonds (distance) C4'-P energy: -28.742
bonds (distance) P-C4' energy: -37.698
flat angles C4'-P-C4' energy: -31.478
flat angles P-C4'-P energy: -23.382
tors. eta vs tors. theta energy: -46.647
Dist. restrs. and SS energy: 12.073 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 358
Temperature: 0.950000
Total energy: -517.566662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.566662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.633768 (E_RNA)
where:
Base-Base interactions energy: -372.406
where: short stacking energy: -143.431
Base-Backbone interact. energy: -1.659
local terms energy: -153.568887
where:
bonds (distance) C4'-P energy: -29.847
bonds (distance) P-C4' energy: -31.637
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -14.897
tors. eta vs tors. theta energy: -43.525
Dist. restrs. and SS energy: 10.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 358
Temperature: 1.000000
Total energy: -498.822149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.822149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.351831 (E_RNA)
where:
Base-Base interactions energy: -343.859
where: short stacking energy: -129.111
Base-Backbone interact. energy: -1.797
local terms energy: -163.696359
where:
bonds (distance) C4'-P energy: -28.795
bonds (distance) P-C4' energy: -32.860
flat angles C4'-P-C4' energy: -34.097
flat angles P-C4'-P energy: -20.593
tors. eta vs tors. theta energy: -47.351
Dist. restrs. and SS energy: 10.530 (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: 358
Temperature: 1.050000
Total energy: -475.680299 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.680299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.881745 (E_RNA)
where:
Base-Base interactions energy: -332.209
where: short stacking energy: -122.081
Base-Backbone interact. energy: -1.929
local terms energy: -160.744235
where:
bonds (distance) C4'-P energy: -29.831
bonds (distance) P-C4' energy: -34.267
flat angles C4'-P-C4' energy: -36.670
flat angles P-C4'-P energy: -27.736
tors. eta vs tors. theta energy: -32.241
Dist. restrs. and SS energy: 19.201 (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: 8
=====================================
Write number: 358
Temperature: 1.100000
Total energy: -411.091624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.091624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.337523 (E_RNA)
where:
Base-Base interactions energy: -295.541
where: short stacking energy: -105.698
Base-Backbone interact. energy: -1.808
local terms energy: -129.988172
where:
bonds (distance) C4'-P energy: -26.380
bonds (distance) P-C4' energy: -28.873
flat angles C4'-P-C4' energy: -29.917
flat angles P-C4'-P energy: -16.982
tors. eta vs tors. theta energy: -27.836
Dist. restrs. and SS energy: 16.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 358
Temperature: 1.150000
Total energy: -371.098730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -371.098730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.491844 (E_RNA)
where:
Base-Base interactions energy: -252.571
where: short stacking energy: -107.945
Base-Backbone interact. energy: 5.445
local terms energy: -134.365271
where:
bonds (distance) C4'-P energy: -27.967
bonds (distance) P-C4' energy: -29.705
flat angles C4'-P-C4' energy: -31.025
flat angles P-C4'-P energy: -16.811
tors. eta vs tors. theta energy: -28.857
Dist. restrs. and SS energy: 10.393 (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: 2
=====================================
Write number: 358
Temperature: 1.200000
Total energy: -273.079247 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.079247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.128025 (E_RNA)
where:
Base-Base interactions energy: -180.651
where: short stacking energy: -67.516
Base-Backbone interact. energy: -2.643
local terms energy: -105.563348
where:
bonds (distance) C4'-P energy: -21.608
bonds (distance) P-C4' energy: -31.281
flat angles C4'-P-C4' energy: -23.911
flat angles P-C4'-P energy: -16.305
tors. eta vs tors. theta energy: -12.458
Dist. restrs. and SS energy: 15.049 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 358
Temperature: 1.250000
Total energy: -246.742049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.742049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.737230 (E_RNA)
where:
Base-Base interactions energy: -158.061
where: short stacking energy: -58.877
Base-Backbone interact. energy: -0.092
local terms energy: -98.584189
where:
bonds (distance) C4'-P energy: -30.930
bonds (distance) P-C4' energy: -26.961
flat angles C4'-P-C4' energy: -19.918
flat angles P-C4'-P energy: -18.951
tors. eta vs tors. theta energy: -1.825
Dist. restrs. and SS energy: 9.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 358
Temperature: 1.300000
Total energy: -184.321112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.321112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.599688 (E_RNA)
where:
Base-Base interactions energy: -104.633
where: short stacking energy: -66.199
Base-Backbone interact. energy: 3.262
local terms energy: -95.229159
where:
bonds (distance) C4'-P energy: -22.796
bonds (distance) P-C4' energy: -27.559
flat angles C4'-P-C4' energy: -28.338
flat angles P-C4'-P energy: -11.628
tors. eta vs tors. theta energy: -4.908
Dist. restrs. and SS energy: 12.279 (S_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: -141.733282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.733282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.757613 (E_RNA)
where:
Base-Base interactions energy: -68.998
where: short stacking energy: -47.660
Base-Backbone interact. energy: -0.725
local terms energy: -92.034227
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -26.343
flat angles C4'-P-C4' energy: -30.333
flat angles P-C4'-P energy: -5.835
tors. eta vs tors. theta energy: 2.501
Dist. restrs. and SS energy: 20.024 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 359
Temperature: 0.900000
Total energy: -526.766083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.766083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.464393 (E_RNA)
where:
Base-Base interactions energy: -355.005
where: short stacking energy: -153.288
Base-Backbone interact. energy: -1.335
local terms energy: -184.124129
where:
bonds (distance) C4'-P energy: -36.039
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -40.796
flat angles P-C4'-P energy: -28.413
tors. eta vs tors. theta energy: -47.916
Dist. restrs. and SS energy: 13.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 359
Temperature: 0.950000
Total energy: -511.226225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.226225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.248035 (E_RNA)
where:
Base-Base interactions energy: -367.871
where: short stacking energy: -149.685
Base-Backbone interact. energy: 1.369
local terms energy: -154.746233
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -36.823
flat angles C4'-P-C4' energy: -27.673
flat angles P-C4'-P energy: -20.606
tors. eta vs tors. theta energy: -42.576
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: 3, replica: 4
=====================================
Write number: 359
Temperature: 1.000000
Total energy: -502.596375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.596375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.749930 (E_RNA)
where:
Base-Base interactions energy: -357.446
where: short stacking energy: -153.006
Base-Backbone interact. energy: -1.403
local terms energy: -156.900458
where:
bonds (distance) C4'-P energy: -34.230
bonds (distance) P-C4' energy: -25.059
flat angles C4'-P-C4' energy: -33.321
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -45.077
Dist. restrs. and SS energy: 13.154 (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: 10
=====================================
Write number: 359
Temperature: 1.050000
Total energy: -495.936005 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.936005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.209802 (E_RNA)
where:
Base-Base interactions energy: -351.390
where: short stacking energy: -134.141
Base-Backbone interact. energy: -2.885
local terms energy: -156.935081
where:
bonds (distance) C4'-P energy: -31.777
bonds (distance) P-C4' energy: -29.385
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -25.983
tors. eta vs tors. theta energy: -37.231
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: 5, replica: 8
=====================================
Write number: 359
Temperature: 1.100000
Total energy: -414.946220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.946220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.495439 (E_RNA)
where:
Base-Base interactions energy: -293.651
where: short stacking energy: -120.900
Base-Backbone interact. energy: -0.205
local terms energy: -147.077747
where:
bonds (distance) C4'-P energy: -29.432
bonds (distance) P-C4' energy: -29.316
flat angles C4'-P-C4' energy: -32.930
flat angles P-C4'-P energy: -23.516
tors. eta vs tors. theta energy: -31.885
Dist. restrs. and SS energy: 22.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.438 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 359
Temperature: 1.150000
Total energy: -365.175844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.175844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.351676 (E_RNA)
where:
Base-Base interactions energy: -248.086
where: short stacking energy: -92.114
Base-Backbone interact. energy: 3.069
local terms energy: -133.334767
where:
bonds (distance) C4'-P energy: -24.957
bonds (distance) P-C4' energy: -32.931
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -24.969
Dist. restrs. and SS energy: 13.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 359
Temperature: 1.200000
Total energy: -268.127091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.127091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.769012 (E_RNA)
where:
Base-Base interactions energy: -174.405
where: short stacking energy: -84.445
Base-Backbone interact. energy: 0.788
local terms energy: -106.152370
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -30.840
flat angles C4'-P-C4' energy: -26.329
flat angles P-C4'-P energy: -18.665
tors. eta vs tors. theta energy: -11.862
Dist. restrs. and SS energy: 11.642 (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: 359
Temperature: 1.250000
Total energy: -238.073734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.073734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.332679 (E_RNA)
where:
Base-Base interactions energy: -149.181
where: short stacking energy: -66.389
Base-Backbone interact. energy: 2.339
local terms energy: -102.490789
where:
bonds (distance) C4'-P energy: -27.498
bonds (distance) P-C4' energy: -27.059
flat angles C4'-P-C4' energy: -22.602
flat angles P-C4'-P energy: -12.283
tors. eta vs tors. theta energy: -13.049
Dist. restrs. and SS energy: 11.259 (S_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: -202.393673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.393673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.727210 (E_RNA)
where:
Base-Base interactions energy: -104.517
where: short stacking energy: -46.255
Base-Backbone interact. energy: -0.576
local terms energy: -109.634226
where:
bonds (distance) C4'-P energy: -24.852
bonds (distance) P-C4' energy: -35.376
flat angles C4'-P-C4' energy: -27.536
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: 0.323
Dist. restrs. and SS energy: 12.334 (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: 7
=====================================
Write number: 359
Temperature: 1.350000
Total energy: -148.750710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.750710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.117223 (E_RNA)
where:
Base-Base interactions energy: -62.698
where: short stacking energy: -27.441
Base-Backbone interact. energy: -3.316
local terms energy: -97.103147
where:
bonds (distance) C4'-P energy: -21.223
bonds (distance) P-C4' energy: -30.770
flat angles C4'-P-C4' energy: -29.627
flat angles P-C4'-P energy: -21.957
tors. eta vs tors. theta energy: 6.475
Dist. restrs. and SS energy: 14.367 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 360
Temperature: 0.900000
Total energy: -520.362167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.362167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.758680 (E_RNA)
where:
Base-Base interactions energy: -359.167
where: short stacking energy: -153.290
Base-Backbone interact. energy: -1.584
local terms energy: -173.007769
where:
bonds (distance) C4'-P energy: -33.110
bonds (distance) P-C4' energy: -32.878
flat angles C4'-P-C4' energy: -37.041
flat angles P-C4'-P energy: -22.883
tors. eta vs tors. theta energy: -47.097
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: 9
=====================================
Write number: 360
Temperature: 0.950000
Total energy: -540.762450 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.762450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.970946 (E_RNA)
where:
Base-Base interactions energy: -385.104
where: short stacking energy: -159.051
Base-Backbone interact. energy: -1.667
local terms energy: -163.200379
where:
bonds (distance) C4'-P energy: -33.667
bonds (distance) P-C4' energy: -36.000
flat angles C4'-P-C4' energy: -34.855
flat angles P-C4'-P energy: -12.095
tors. eta vs tors. theta energy: -46.583
Dist. restrs. and SS energy: 9.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 360
Temperature: 1.000000
Total energy: -483.712510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.712510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.136320 (E_RNA)
where:
Base-Base interactions energy: -347.572
where: short stacking energy: -139.483
Base-Backbone interact. energy: 0.803
local terms energy: -151.367848
where:
bonds (distance) C4'-P energy: -27.268
bonds (distance) P-C4' energy: -31.161
flat angles C4'-P-C4' energy: -31.091
flat angles P-C4'-P energy: -23.355
tors. eta vs tors. theta energy: -38.492
Dist. restrs. and SS energy: 14.424 (S_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: 360
Temperature: 1.050000
Total energy: -489.111881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.111881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -504.925159 (E_RNA)
where:
Base-Base interactions energy: -345.757
where: short stacking energy: -134.023
Base-Backbone interact. energy: 0.304
local terms energy: -159.471376
where:
bonds (distance) C4'-P energy: -30.544
bonds (distance) P-C4' energy: -33.302
flat angles C4'-P-C4' energy: -31.319
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -40.026
Dist. restrs. and SS energy: 15.813 (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: 3
=====================================
Write number: 360
Temperature: 1.100000
Total energy: -410.968756 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.968756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.715172 (E_RNA)
where:
Base-Base interactions energy: -273.829
where: short stacking energy: -117.352
Base-Backbone interact. energy: -1.015
local terms energy: -145.870838
where:
bonds (distance) C4'-P energy: -28.170
bonds (distance) P-C4' energy: -33.949
flat angles C4'-P-C4' energy: -36.161
flat angles P-C4'-P energy: -21.151
tors. eta vs tors. theta energy: -26.441
Dist. restrs. and SS energy: 9.746 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 360
Temperature: 1.150000
Total energy: -414.281994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.281994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.700436 (E_RNA)
where:
Base-Base interactions energy: -297.369
where: short stacking energy: -113.704
Base-Backbone interact. energy: -0.429
local terms energy: -137.902253
where:
bonds (distance) C4'-P energy: -23.947
bonds (distance) P-C4' energy: -35.138
flat angles C4'-P-C4' energy: -24.920
flat angles P-C4'-P energy: -26.522
tors. eta vs tors. theta energy: -27.375
Dist. restrs. and SS energy: 21.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 360
Temperature: 1.200000
Total energy: -252.826017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -252.826017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.873248 (E_RNA)
where:
Base-Base interactions energy: -150.383
where: short stacking energy: -69.982
Base-Backbone interact. energy: -0.303
local terms energy: -119.249832
where:
bonds (distance) C4'-P energy: -25.238
bonds (distance) P-C4' energy: -36.623
flat angles C4'-P-C4' energy: -26.114
flat angles P-C4'-P energy: -21.191
tors. eta vs tors. theta energy: -10.084
Dist. restrs. and SS energy: 17.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 360
Temperature: 1.250000
Total energy: -211.720082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.720082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.359508 (E_RNA)
where:
Base-Base interactions energy: -126.082
where: short stacking energy: -57.625
Base-Backbone interact. energy: -0.649
local terms energy: -101.628398
where:
bonds (distance) C4'-P energy: -25.166
bonds (distance) P-C4' energy: -25.733
flat angles C4'-P-C4' energy: -24.184
flat angles P-C4'-P energy: -15.654
tors. eta vs tors. theta energy: -10.891
Dist. restrs. and SS energy: 16.639 (S_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: 360
Temperature: 1.300000
Total energy: -178.022129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.022129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.465309 (E_RNA)
where:
Base-Base interactions energy: -70.238
where: short stacking energy: -42.744
Base-Backbone interact. energy: -1.045
local terms energy: -118.182089
where:
bonds (distance) C4'-P energy: -30.778
bonds (distance) P-C4' energy: -33.998
flat angles C4'-P-C4' energy: -24.816
flat angles P-C4'-P energy: -17.854
tors. eta vs tors. theta energy: -10.736
Dist. restrs. and SS energy: 11.443 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 7
=====================================
Write number: 360
Temperature: 1.350000
Total energy: -137.437345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.437345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.169422 (E_RNA)
where:
Base-Base interactions energy: -54.948
where: short stacking energy: -30.437
Base-Backbone interact. energy: -0.294
local terms energy: -99.985018
where:
bonds (distance) C4'-P energy: -30.409
bonds (distance) P-C4' energy: -37.399
flat angles C4'-P-C4' energy: -28.031
flat angles P-C4'-P energy: -14.868
tors. eta vs tors. theta energy: 10.723
Dist. restrs. and SS energy: 17.732 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 361
Temperature: 0.900000
Total energy: -543.899779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.899779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.822831 (E_RNA)
where:
Base-Base interactions energy: -382.416
where: short stacking energy: -146.487
Base-Backbone interact. energy: 0.643
local terms energy: -175.049920
where:
bonds (distance) C4'-P energy: -26.858
bonds (distance) P-C4' energy: -37.004
flat angles C4'-P-C4' energy: -38.960
flat angles P-C4'-P energy: -28.292
tors. eta vs tors. theta energy: -43.936
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: 9
=====================================
Write number: 361
Temperature: 0.950000
Total energy: -553.327212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.327212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -562.347375 (E_RNA)
where:
Base-Base interactions energy: -382.179
where: short stacking energy: -158.387
Base-Backbone interact. energy: -0.893
local terms energy: -179.275865
where:
bonds (distance) C4'-P energy: -32.749
bonds (distance) P-C4' energy: -35.230
flat angles C4'-P-C4' energy: -39.131
flat angles P-C4'-P energy: -25.380
tors. eta vs tors. theta energy: -46.785
Dist. restrs. and SS energy: 9.020 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 361
Temperature: 1.000000
Total energy: -488.088253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.088253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.503021 (E_RNA)
where:
Base-Base interactions energy: -336.792
where: short stacking energy: -137.018
Base-Backbone interact. energy: 0.617
local terms energy: -165.327316
where:
bonds (distance) C4'-P energy: -30.440
bonds (distance) P-C4' energy: -39.171
flat angles C4'-P-C4' energy: -34.937
flat angles P-C4'-P energy: -17.503
tors. eta vs tors. theta energy: -43.278
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: 4, replica: 10
=====================================
Write number: 361
Temperature: 1.050000
Total energy: -480.311188 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.311188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.009205 (E_RNA)
where:
Base-Base interactions energy: -333.706
where: short stacking energy: -137.078
Base-Backbone interact. energy: 0.407
local terms energy: -155.709639
where:
bonds (distance) C4'-P energy: -31.007
bonds (distance) P-C4' energy: -25.901
flat angles C4'-P-C4' energy: -33.329
flat angles P-C4'-P energy: -26.473
tors. eta vs tors. theta energy: -39.000
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: 5, replica: 3
=====================================
Write number: 361
Temperature: 1.100000
Total energy: -417.457420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.457420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.167609 (E_RNA)
where:
Base-Base interactions energy: -281.660
where: short stacking energy: -104.500
Base-Backbone interact. energy: -1.474
local terms energy: -144.033605
where:
bonds (distance) C4'-P energy: -36.262
bonds (distance) P-C4' energy: -28.470
flat angles C4'-P-C4' energy: -31.475
flat angles P-C4'-P energy: -16.416
tors. eta vs tors. theta energy: -31.410
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: 6, replica: 8
=====================================
Write number: 361
Temperature: 1.150000
Total energy: -398.268855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.268855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.181209 (E_RNA)
where:
Base-Base interactions energy: -289.239
where: short stacking energy: -122.085
Base-Backbone interact. energy: -0.241
local terms energy: -129.264486
where:
bonds (distance) C4'-P energy: -29.659
bonds (distance) P-C4' energy: -32.773
flat angles C4'-P-C4' energy: -25.148
flat angles P-C4'-P energy: -14.972
tors. eta vs tors. theta energy: -26.712
Dist. restrs. and SS energy: 19.912 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 361
Temperature: 1.200000
Total energy: -304.682018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.682018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -315.078899 (E_RNA)
where:
Base-Base interactions energy: -186.498
where: short stacking energy: -86.447
Base-Backbone interact. energy: 0.712
local terms energy: -129.292869
where:
bonds (distance) C4'-P energy: -27.530
bonds (distance) P-C4' energy: -37.653
flat angles C4'-P-C4' energy: -29.959
flat angles P-C4'-P energy: -18.477
tors. eta vs tors. theta energy: -15.674
Dist. restrs. and SS energy: 10.397 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 361
Temperature: 1.250000
Total energy: -187.047626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.047626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.776227 (E_RNA)
where:
Base-Base interactions energy: -100.039
where: short stacking energy: -59.893
Base-Backbone interact. energy: -0.130
local terms energy: -104.607502
where:
bonds (distance) C4'-P energy: -23.737
bonds (distance) P-C4' energy: -31.121
flat angles C4'-P-C4' energy: -18.420
flat angles P-C4'-P energy: -14.544
tors. eta vs tors. theta energy: -16.786
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: 9, replica: 6
=====================================
Write number: 361
Temperature: 1.300000
Total energy: -149.288292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.288292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.130311 (E_RNA)
where:
Base-Base interactions energy: -59.313
where: short stacking energy: -40.627
Base-Backbone interact. energy: 4.534
local terms energy: -108.351607
where:
bonds (distance) C4'-P energy: -26.244
bonds (distance) P-C4' energy: -32.365
flat angles C4'-P-C4' energy: -25.462
flat angles P-C4'-P energy: -16.853
tors. eta vs tors. theta energy: -7.428
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: 10, replica: 7
=====================================
Write number: 361
Temperature: 1.350000
Total energy: -175.244531 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.244531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.954693 (E_RNA)
where:
Base-Base interactions energy: -104.055
where: short stacking energy: -63.003
Base-Backbone interact. energy: 0.267
local terms energy: -90.166021
where:
bonds (distance) C4'-P energy: -21.050
bonds (distance) P-C4' energy: -26.981
flat angles C4'-P-C4' energy: -22.422
flat angles P-C4'-P energy: -12.965
tors. eta vs tors. theta energy: -6.748
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 362
Temperature: 0.900000
Total energy: -536.372059 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.372059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.596247 (E_RNA)
where:
Base-Base interactions energy: -375.575
where: short stacking energy: -157.630
Base-Backbone interact. energy: -0.553
local terms energy: -168.468681
where:
bonds (distance) C4'-P energy: -30.618
bonds (distance) P-C4' energy: -28.524
flat angles C4'-P-C4' energy: -36.688
flat angles P-C4'-P energy: -24.774
tors. eta vs tors. theta energy: -47.864
Dist. restrs. and SS energy: 8.224 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 362
Temperature: 0.950000
Total energy: -515.301997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.301997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.215871 (E_RNA)
where:
Base-Base interactions energy: -361.863
where: short stacking energy: -141.767
Base-Backbone interact. energy: -2.157
local terms energy: -163.240060
where:
bonds (distance) C4'-P energy: -30.034
bonds (distance) P-C4' energy: -30.906
flat angles C4'-P-C4' energy: -37.134
flat angles P-C4'-P energy: -21.373
tors. eta vs tors. theta energy: -43.794
Dist. restrs. and SS energy: 11.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 362
Temperature: 1.000000
Total energy: -508.137549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.137549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.936891 (E_RNA)
where:
Base-Base interactions energy: -356.107
where: short stacking energy: -136.635
Base-Backbone interact. energy: -0.408
local terms energy: -163.422421
where:
bonds (distance) C4'-P energy: -26.300
bonds (distance) P-C4' energy: -35.488
flat angles C4'-P-C4' energy: -36.718
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: -43.436
Dist. restrs. and SS energy: 11.799 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 362
Temperature: 1.050000
Total energy: -464.341853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.341853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.534711 (E_RNA)
where:
Base-Base interactions energy: -323.119
where: short stacking energy: -120.257
Base-Backbone interact. energy: -1.209
local terms energy: -153.206700
where:
bonds (distance) C4'-P energy: -34.652
bonds (distance) P-C4' energy: -34.618
flat angles C4'-P-C4' energy: -28.937
flat angles P-C4'-P energy: -21.838
tors. eta vs tors. theta energy: -33.162
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: 5, replica: 3
=====================================
Write number: 362
Temperature: 1.100000
Total energy: -413.394615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.394615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.032483 (E_RNA)
where:
Base-Base interactions energy: -266.224
where: short stacking energy: -111.037
Base-Backbone interact. energy: -0.235
local terms energy: -157.573323
where:
bonds (distance) C4'-P energy: -29.347
bonds (distance) P-C4' energy: -35.267
flat angles C4'-P-C4' energy: -38.351
flat angles P-C4'-P energy: -25.285
tors. eta vs tors. theta energy: -29.324
Dist. restrs. and SS energy: 10.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 362
Temperature: 1.150000
Total energy: -405.660453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.660453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.219454 (E_RNA)
where:
Base-Base interactions energy: -272.133
where: short stacking energy: -114.805
Base-Backbone interact. energy: -0.758
local terms energy: -151.328701
where:
bonds (distance) C4'-P energy: -30.038
bonds (distance) P-C4' energy: -37.888
flat angles C4'-P-C4' energy: -33.254
flat angles P-C4'-P energy: -23.254
tors. eta vs tors. theta energy: -26.894
Dist. restrs. and SS energy: 18.559 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 362
Temperature: 1.200000
Total energy: -275.735207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -275.735207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.855932 (E_RNA)
where:
Base-Base interactions energy: -175.161
where: short stacking energy: -64.262
Base-Backbone interact. energy: -1.333
local terms energy: -116.451303
where:
bonds (distance) C4'-P energy: -30.724
bonds (distance) P-C4' energy: -24.187
flat angles C4'-P-C4' energy: -25.633
flat angles P-C4'-P energy: -18.880
tors. eta vs tors. theta energy: -17.027
Dist. restrs. and SS energy: 17.121 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 362
Temperature: 1.250000
Total energy: -157.729416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.729416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.453821 (E_RNA)
where:
Base-Base interactions energy: -74.732
where: short stacking energy: -53.726
Base-Backbone interact. energy: -1.930
local terms energy: -100.791754
where:
bonds (distance) C4'-P energy: -22.039
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -29.204
flat angles P-C4'-P energy: -14.008
tors. eta vs tors. theta energy: -7.919
Dist. restrs. and SS energy: 19.724 (S_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: 362
Temperature: 1.300000
Total energy: -206.035747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.035747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.348183 (E_RNA)
where:
Base-Base interactions energy: -137.167
where: short stacking energy: -55.573
Base-Backbone interact. energy: -1.199
local terms energy: -82.981953
where:
bonds (distance) C4'-P energy: -30.277
bonds (distance) P-C4' energy: -29.506
flat angles C4'-P-C4' energy: -13.487
flat angles P-C4'-P energy: -9.230
tors. eta vs tors. theta energy: -0.481
Dist. restrs. and SS energy: 15.312 (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: 6
=====================================
Write number: 362
Temperature: 1.350000
Total energy: -136.161102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.161102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.347271 (E_RNA)
where:
Base-Base interactions energy: -71.834
where: short stacking energy: -37.947
Base-Backbone interact. energy: -0.748
local terms energy: -83.765230
where:
bonds (distance) C4'-P energy: -12.651
bonds (distance) P-C4' energy: -34.107
flat angles C4'-P-C4' energy: -23.444
flat angles P-C4'-P energy: -16.213
tors. eta vs tors. theta energy: 2.650
Dist. restrs. and SS energy: 20.186 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 363
Temperature: 0.900000
Total energy: -541.598541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.598541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.500101 (E_RNA)
where:
Base-Base interactions energy: -384.325
where: short stacking energy: -149.827
Base-Backbone interact. energy: -0.636
local terms energy: -165.538636
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -35.002
flat angles C4'-P-C4' energy: -29.146
flat angles P-C4'-P energy: -25.085
tors. eta vs tors. theta energy: -47.830
Dist. restrs. and SS energy: 8.902 (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: 1
=====================================
Write number: 363
Temperature: 0.950000
Total energy: -514.832042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.832042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.235439 (E_RNA)
where:
Base-Base interactions energy: -358.758
where: short stacking energy: -137.213
Base-Backbone interact. energy: -3.366
local terms energy: -164.287697
where:
bonds (distance) C4'-P energy: -34.338
bonds (distance) P-C4' energy: -29.399
flat angles C4'-P-C4' energy: -30.941
flat angles P-C4'-P energy: -28.372
tors. eta vs tors. theta energy: -41.237
Dist. restrs. and SS energy: 11.403 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 363
Temperature: 1.000000
Total energy: -516.512682 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.512682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.814965 (E_RNA)
where:
Base-Base interactions energy: -374.617
where: short stacking energy: -152.033
Base-Backbone interact. energy: -1.682
local terms energy: -154.515996
where:
bonds (distance) C4'-P energy: -30.869
bonds (distance) P-C4' energy: -29.447
flat angles C4'-P-C4' energy: -28.733
flat angles P-C4'-P energy: -23.965
tors. eta vs tors. theta energy: -41.502
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: 4, replica: 10
=====================================
Write number: 363
Temperature: 1.050000
Total energy: -462.170675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.170675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.550462 (E_RNA)
where:
Base-Base interactions energy: -308.865
where: short stacking energy: -129.205
Base-Backbone interact. energy: -2.605
local terms energy: -165.080595
where:
bonds (distance) C4'-P energy: -28.235
bonds (distance) P-C4' energy: -31.835
flat angles C4'-P-C4' energy: -38.387
flat angles P-C4'-P energy: -27.618
tors. eta vs tors. theta energy: -39.004
Dist. restrs. and SS energy: 14.380 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 363
Temperature: 1.100000
Total energy: -420.519109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.519109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.394198 (E_RNA)
where:
Base-Base interactions energy: -293.802
where: short stacking energy: -121.828
Base-Backbone interact. energy: -0.936
local terms energy: -134.655673
where:
bonds (distance) C4'-P energy: -22.751
bonds (distance) P-C4' energy: -34.005
flat angles C4'-P-C4' energy: -30.855
flat angles P-C4'-P energy: -12.795
tors. eta vs tors. theta energy: -34.250
Dist. restrs. and SS energy: 8.875 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 363
Temperature: 1.150000
Total energy: -415.015396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -415.015396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.139252 (E_RNA)
where:
Base-Base interactions energy: -311.830
where: short stacking energy: -124.155
Base-Backbone interact. energy: 3.423
local terms energy: -123.732466
where:
bonds (distance) C4'-P energy: -18.457
bonds (distance) P-C4' energy: -30.279
flat angles C4'-P-C4' energy: -27.341
flat angles P-C4'-P energy: -19.938
tors. eta vs tors. theta energy: -27.717
Dist. restrs. and SS energy: 17.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 363
Temperature: 1.200000
Total energy: -300.538118 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.538118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.619111 (E_RNA)
where:
Base-Base interactions energy: -195.767
where: short stacking energy: -81.667
Base-Backbone interact. energy: -1.242
local terms energy: -121.610923
where:
bonds (distance) C4'-P energy: -20.333
bonds (distance) P-C4' energy: -31.343
flat angles C4'-P-C4' energy: -29.918
flat angles P-C4'-P energy: -21.768
tors. eta vs tors. theta energy: -18.250
Dist. restrs. and SS energy: 18.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 363
Temperature: 1.250000
Total energy: -257.567176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.567176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.014220 (E_RNA)
where:
Base-Base interactions energy: -148.199
where: short stacking energy: -57.114
Base-Backbone interact. energy: -2.459
local terms energy: -112.374086
where:
bonds (distance) C4'-P energy: -23.987
bonds (distance) P-C4' energy: -30.598
flat angles C4'-P-C4' energy: -24.797
flat angles P-C4'-P energy: -23.773
tors. eta vs tors. theta energy: -9.219
Dist. restrs. and SS energy: 5.447 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 363
Temperature: 1.300000
Total energy: -175.609225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.609225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.392508 (E_RNA)
where:
Base-Base interactions energy: -98.335
where: short stacking energy: -56.761
Base-Backbone interact. energy: 2.654
local terms energy: -110.711660
where:
bonds (distance) C4'-P energy: -30.255
bonds (distance) P-C4' energy: -31.112
flat angles C4'-P-C4' energy: -27.937
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -6.040
Dist. restrs. and SS energy: 30.783 (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: 6
=====================================
Write number: 363
Temperature: 1.350000
Total energy: -130.810196 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -130.810196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.971224 (E_RNA)
where:
Base-Base interactions energy: -58.501
where: short stacking energy: -32.724
Base-Backbone interact. energy: -0.690
local terms energy: -96.359480
where:
bonds (distance) C4'-P energy: -27.287
bonds (distance) P-C4' energy: -38.219
flat angles C4'-P-C4' energy: -34.706
flat angles P-C4'-P energy: -7.574
tors. eta vs tors. theta energy: 11.426
Dist. restrs. and SS energy: 23.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.579 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 364
Temperature: 0.900000
Total energy: -525.212557 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.212557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.422085 (E_RNA)
where:
Base-Base interactions energy: -364.862
where: short stacking energy: -145.359
Base-Backbone interact. energy: -1.196
local terms energy: -170.888143
where:
bonds (distance) C4'-P energy: -31.783
bonds (distance) P-C4' energy: -32.453
flat angles C4'-P-C4' energy: -35.259
flat angles P-C4'-P energy: -25.931
tors. eta vs tors. theta energy: -45.463
Dist. restrs. and SS energy: 11.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 364
Temperature: 0.950000
Total energy: -538.874850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.874850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.929792 (E_RNA)
where:
Base-Base interactions energy: -370.922
where: short stacking energy: -151.022
Base-Backbone interact. energy: 0.120
local terms energy: -177.128257
where:
bonds (distance) C4'-P energy: -30.662
bonds (distance) P-C4' energy: -41.074
flat angles C4'-P-C4' energy: -34.142
flat angles P-C4'-P energy: -23.320
tors. eta vs tors. theta energy: -47.931
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: 3, replica: 10
=====================================
Write number: 364
Temperature: 1.000000
Total energy: -467.074474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.074474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.973294 (E_RNA)
where:
Base-Base interactions energy: -335.575
where: short stacking energy: -120.426
Base-Backbone interact. energy: -1.807
local terms energy: -145.591717
where:
bonds (distance) C4'-P energy: -22.804
bonds (distance) P-C4' energy: -31.316
flat angles C4'-P-C4' energy: -32.787
flat angles P-C4'-P energy: -22.076
tors. eta vs tors. theta energy: -36.608
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: 4
=====================================
Write number: 364
Temperature: 1.050000
Total energy: -477.894446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.894446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.908517 (E_RNA)
where:
Base-Base interactions energy: -331.027
where: short stacking energy: -140.826
Base-Backbone interact. energy: 0.362
local terms energy: -161.243517
where:
bonds (distance) C4'-P energy: -26.031
bonds (distance) P-C4' energy: -35.252
flat angles C4'-P-C4' energy: -36.833
flat angles P-C4'-P energy: -23.957
tors. eta vs tors. theta energy: -39.172
Dist. restrs. and SS energy: 14.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 364
Temperature: 1.100000
Total energy: -400.168767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.168767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.810198 (E_RNA)
where:
Base-Base interactions energy: -277.266
where: short stacking energy: -101.127
Base-Backbone interact. energy: -0.248
local terms energy: -138.296149
where:
bonds (distance) C4'-P energy: -31.656
bonds (distance) P-C4' energy: -36.869
flat angles C4'-P-C4' energy: -21.444
flat angles P-C4'-P energy: -27.667
tors. eta vs tors. theta energy: -20.661
Dist. restrs. and SS energy: 15.641 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 364
Temperature: 1.150000
Total energy: -394.406545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -394.406545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.522769 (E_RNA)
where:
Base-Base interactions energy: -255.534
where: short stacking energy: -105.947
Base-Backbone interact. energy: -0.784
local terms energy: -143.205517
where:
bonds (distance) C4'-P energy: -24.319
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -34.997
flat angles P-C4'-P energy: -19.213
tors. eta vs tors. theta energy: -34.660
Dist. restrs. and SS energy: 5.116 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 364
Temperature: 1.200000
Total energy: -298.614900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.614900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.981387 (E_RNA)
where:
Base-Base interactions energy: -176.951
where: short stacking energy: -79.708
Base-Backbone interact. energy: 0.101
local terms energy: -131.130860
where:
bonds (distance) C4'-P energy: -28.119
bonds (distance) P-C4' energy: -28.183
flat angles C4'-P-C4' energy: -28.250
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -22.524
Dist. restrs. and SS energy: 9.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 364
Temperature: 1.250000
Total energy: -322.580888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.580888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.610955 (E_RNA)
where:
Base-Base interactions energy: -217.215
where: short stacking energy: -90.896
Base-Backbone interact. energy: -0.895
local terms energy: -120.501433
where:
bonds (distance) C4'-P energy: -23.940
bonds (distance) P-C4' energy: -33.109
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -16.379
tors. eta vs tors. theta energy: -17.544
Dist. restrs. and SS energy: 16.030 (S_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: 364
Temperature: 1.300000
Total energy: -153.546000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.546000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.673779 (E_RNA)
where:
Base-Base interactions energy: -67.220
where: short stacking energy: -40.389
Base-Backbone interact. energy: -1.099
local terms energy: -100.354703
where:
bonds (distance) C4'-P energy: -31.992
bonds (distance) P-C4' energy: -27.223
flat angles C4'-P-C4' energy: -28.443
flat angles P-C4'-P energy: -18.547
tors. eta vs tors. theta energy: 5.851
Dist. restrs. and SS energy: 15.128 (S_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: 364
Temperature: 1.350000
Total energy: -162.229782 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.229782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.706788 (E_RNA)
where:
Base-Base interactions energy: -107.171
where: short stacking energy: -59.816
Base-Backbone interact. energy: 0.241
local terms energy: -62.777750
where:
bonds (distance) C4'-P energy: -16.962
bonds (distance) P-C4' energy: -25.458
flat angles C4'-P-C4' energy: -17.988
flat angles P-C4'-P energy: -2.223
tors. eta vs tors. theta energy: -0.147
Dist. restrs. and SS energy: 7.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 365
Temperature: 0.900000
Total energy: -536.343686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.343686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.196233 (E_RNA)
where:
Base-Base interactions energy: -371.508
where: short stacking energy: -155.562
Base-Backbone interact. energy: -1.852
local terms energy: -173.835401
where:
bonds (distance) C4'-P energy: -30.876
bonds (distance) P-C4' energy: -33.719
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -30.956
tors. eta vs tors. theta energy: -43.386
Dist. restrs. and SS energy: 10.853 (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: 9
=====================================
Write number: 365
Temperature: 0.950000
Total energy: -539.297045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.353672 (E_RNA)
where:
Base-Base interactions energy: -377.567
where: short stacking energy: -159.335
Base-Backbone interact. energy: 1.709
local terms energy: -173.495919
where:
bonds (distance) C4'-P energy: -33.243
bonds (distance) P-C4' energy: -33.781
flat angles C4'-P-C4' energy: -33.835
flat angles P-C4'-P energy: -22.718
tors. eta vs tors. theta energy: -49.918
Dist. restrs. and SS energy: 10.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 365
Temperature: 1.000000
Total energy: -506.361404 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.361404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.100099 (E_RNA)
where:
Base-Base interactions energy: -371.640
where: short stacking energy: -145.868
Base-Backbone interact. energy: -1.628
local terms energy: -150.831762
where:
bonds (distance) C4'-P energy: -23.403
bonds (distance) P-C4' energy: -35.984
flat angles C4'-P-C4' energy: -29.130
flat angles P-C4'-P energy: -27.595
tors. eta vs tors. theta energy: -34.720
Dist. restrs. and SS energy: 17.739 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 365
Temperature: 1.050000
Total energy: -484.557103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.557103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.660383 (E_RNA)
where:
Base-Base interactions energy: -329.105
where: short stacking energy: -139.084
Base-Backbone interact. energy: -2.308
local terms energy: -163.247301
where:
bonds (distance) C4'-P energy: -34.147
bonds (distance) P-C4' energy: -27.415
flat angles C4'-P-C4' energy: -35.421
flat angles P-C4'-P energy: -23.210
tors. eta vs tors. theta energy: -43.053
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: 5, replica: 8
=====================================
Write number: 365
Temperature: 1.100000
Total energy: -420.902110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.902110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.842261 (E_RNA)
where:
Base-Base interactions energy: -307.598
where: short stacking energy: -129.658
Base-Backbone interact. energy: -0.389
local terms energy: -136.855435
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -28.580
flat angles C4'-P-C4' energy: -31.141
flat angles P-C4'-P energy: -20.433
tors. eta vs tors. theta energy: -28.696
Dist. restrs. and SS energy: 23.940 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 365
Temperature: 1.150000
Total energy: -411.278859 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.278859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.399021 (E_RNA)
where:
Base-Base interactions energy: -284.248
where: short stacking energy: -114.497
Base-Backbone interact. energy: -1.166
local terms energy: -137.984958
where:
bonds (distance) C4'-P energy: -19.223
bonds (distance) P-C4' energy: -30.685
flat angles C4'-P-C4' energy: -32.248
flat angles P-C4'-P energy: -20.687
tors. eta vs tors. theta energy: -35.141
Dist. restrs. and SS energy: 12.120 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 365
Temperature: 1.200000
Total energy: -302.781110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.781110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.547958 (E_RNA)
where:
Base-Base interactions energy: -205.654
where: short stacking energy: -86.215
Base-Backbone interact. energy: 0.001
local terms energy: -115.184755
where:
bonds (distance) C4'-P energy: -31.209
bonds (distance) P-C4' energy: -22.486
flat angles C4'-P-C4' energy: -22.134
flat angles P-C4'-P energy: -19.891
tors. eta vs tors. theta energy: -19.464
Dist. restrs. and SS energy: 17.767 (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: 2
=====================================
Write number: 365
Temperature: 1.250000
Total energy: -285.444137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.444137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.525419 (E_RNA)
where:
Base-Base interactions energy: -183.750
where: short stacking energy: -85.181
Base-Backbone interact. energy: -0.907
local terms energy: -122.294888
where:
bonds (distance) C4'-P energy: -30.681
bonds (distance) P-C4' energy: -31.754
flat angles C4'-P-C4' energy: -24.177
flat angles P-C4'-P energy: -15.871
tors. eta vs tors. theta energy: -19.812
Dist. restrs. and SS energy: 21.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 365
Temperature: 1.300000
Total energy: -168.408947 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.408947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.829842 (E_RNA)
where:
Base-Base interactions energy: -83.846
where: short stacking energy: -51.527
Base-Backbone interact. energy: 2.638
local terms energy: -98.622024
where:
bonds (distance) C4'-P energy: -25.491
bonds (distance) P-C4' energy: -36.223
flat angles C4'-P-C4' energy: -23.632
flat angles P-C4'-P energy: -9.748
tors. eta vs tors. theta energy: -3.528
Dist. restrs. and SS energy: 11.421 (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: 5
=====================================
Write number: 365
Temperature: 1.350000
Total energy: -147.343625 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.343625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.923169 (E_RNA)
where:
Base-Base interactions energy: -71.341
where: short stacking energy: -28.095
Base-Backbone interact. energy: 0.113
local terms energy: -92.695569
where:
bonds (distance) C4'-P energy: -27.514
bonds (distance) P-C4' energy: -21.390
flat angles C4'-P-C4' energy: -28.148
flat angles P-C4'-P energy: -15.185
tors. eta vs tors. theta energy: -0.459
Dist. restrs. and SS energy: 16.580 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 366
Temperature: 0.900000
Total energy: -531.869618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.869618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.808563 (E_RNA)
where:
Base-Base interactions energy: -380.996
where: short stacking energy: -139.717
Base-Backbone interact. energy: -0.766
local terms energy: -159.046775
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -34.617
flat angles C4'-P-C4' energy: -26.835
flat angles P-C4'-P energy: -25.185
tors. eta vs tors. theta energy: -42.462
Dist. restrs. and SS energy: 8.939 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 366
Temperature: 0.950000
Total energy: -506.161279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.161279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.616988 (E_RNA)
where:
Base-Base interactions energy: -344.398
where: short stacking energy: -138.232
Base-Backbone interact. energy: -0.836
local terms energy: -174.382680
where:
bonds (distance) C4'-P energy: -33.155
bonds (distance) P-C4' energy: -35.359
flat angles C4'-P-C4' energy: -33.248
flat angles P-C4'-P energy: -28.552
tors. eta vs tors. theta energy: -44.068
Dist. restrs. and SS energy: 13.456 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 366
Temperature: 1.000000
Total energy: -474.508692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.508692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.727099 (E_RNA)
where:
Base-Base interactions energy: -338.663
where: short stacking energy: -130.972
Base-Backbone interact. energy: -0.665
local terms energy: -151.398447
where:
bonds (distance) C4'-P energy: -29.857
bonds (distance) P-C4' energy: -34.941
flat angles C4'-P-C4' energy: -33.163
flat angles P-C4'-P energy: -20.663
tors. eta vs tors. theta energy: -32.774
Dist. restrs. and SS energy: 16.218 (S_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: 366
Temperature: 1.050000
Total energy: -463.257503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.257503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.789858 (E_RNA)
where:
Base-Base interactions energy: -317.983
where: short stacking energy: -141.070
Base-Backbone interact. energy: -0.436
local terms energy: -159.370712
where:
bonds (distance) C4'-P energy: -26.099
bonds (distance) P-C4' energy: -32.377
flat angles C4'-P-C4' energy: -28.390
flat angles P-C4'-P energy: -26.659
tors. eta vs tors. theta energy: -45.844
Dist. restrs. and SS energy: 14.532 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 366
Temperature: 1.100000
Total energy: -425.344517 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.344517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.046614 (E_RNA)
where:
Base-Base interactions energy: -295.880
where: short stacking energy: -110.889
Base-Backbone interact. energy: 0.591
local terms energy: -146.757865
where:
bonds (distance) C4'-P energy: -29.487
bonds (distance) P-C4' energy: -33.859
flat angles C4'-P-C4' energy: -33.436
flat angles P-C4'-P energy: -20.426
tors. eta vs tors. theta energy: -29.548
Dist. restrs. and SS energy: 16.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 366
Temperature: 1.150000
Total energy: -404.314484 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.314484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.982168 (E_RNA)
where:
Base-Base interactions energy: -275.476
where: short stacking energy: -113.525
Base-Backbone interact. energy: -0.163
local terms energy: -138.343890
where:
bonds (distance) C4'-P energy: -28.030
bonds (distance) P-C4' energy: -27.783
flat angles C4'-P-C4' energy: -25.029
flat angles P-C4'-P energy: -20.624
tors. eta vs tors. theta energy: -36.878
Dist. restrs. and SS energy: 9.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 366
Temperature: 1.200000
Total energy: -283.335884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.335884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.718397 (E_RNA)
where:
Base-Base interactions energy: -166.498
where: short stacking energy: -76.764
Base-Backbone interact. energy: -1.397
local terms energy: -127.824060
where:
bonds (distance) C4'-P energy: -32.609
bonds (distance) P-C4' energy: -26.776
flat angles C4'-P-C4' energy: -24.998
flat angles P-C4'-P energy: -24.144
tors. eta vs tors. theta energy: -19.297
Dist. restrs. and SS energy: 12.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 366
Temperature: 1.250000
Total energy: -264.945644 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.945644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.328705 (E_RNA)
where:
Base-Base interactions energy: -169.716
where: short stacking energy: -78.048
Base-Backbone interact. energy: 1.121
local terms energy: -107.734165
where:
bonds (distance) C4'-P energy: -33.591
bonds (distance) P-C4' energy: -27.637
flat angles C4'-P-C4' energy: -18.401
flat angles P-C4'-P energy: -16.710
tors. eta vs tors. theta energy: -11.394
Dist. restrs. and SS energy: 11.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 366
Temperature: 1.300000
Total energy: -136.774680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.774680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.755570 (E_RNA)
where:
Base-Base interactions energy: -45.112
where: short stacking energy: -36.815
Base-Backbone interact. energy: 0.247
local terms energy: -105.890502
where:
bonds (distance) C4'-P energy: -32.719
bonds (distance) P-C4' energy: -38.960
flat angles C4'-P-C4' energy: -29.243
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: 9.036
Dist. restrs. and SS energy: 13.981 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 366
Temperature: 1.350000
Total energy: -145.845903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.845903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.949049 (E_RNA)
where:
Base-Base interactions energy: -71.753
where: short stacking energy: -44.547
Base-Backbone interact. energy: 0.456
local terms energy: -95.652661
where:
bonds (distance) C4'-P energy: -23.691
bonds (distance) P-C4' energy: -27.838
flat angles C4'-P-C4' energy: -24.793
flat angles P-C4'-P energy: -16.097
tors. eta vs tors. theta energy: -3.234
Dist. restrs. and SS energy: 21.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 367
Temperature: 0.900000
Total energy: -540.477588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.477588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.486099 (E_RNA)
where:
Base-Base interactions energy: -380.737
where: short stacking energy: -154.567
Base-Backbone interact. energy: -1.184
local terms energy: -167.564489
where:
bonds (distance) C4'-P energy: -36.227
bonds (distance) P-C4' energy: -26.048
flat angles C4'-P-C4' energy: -38.577
flat angles P-C4'-P energy: -17.620
tors. eta vs tors. theta energy: -49.093
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: 2, replica: 10
=====================================
Write number: 367
Temperature: 0.950000
Total energy: -492.778279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.778279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.982502 (E_RNA)
where:
Base-Base interactions energy: -357.462
where: short stacking energy: -134.454
Base-Backbone interact. energy: -2.148
local terms energy: -152.372723
where:
bonds (distance) C4'-P energy: -30.577
bonds (distance) P-C4' energy: -33.121
flat angles C4'-P-C4' energy: -32.838
flat angles P-C4'-P energy: -20.903
tors. eta vs tors. theta energy: -34.934
Dist. restrs. and SS energy: 19.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 367
Temperature: 1.000000
Total energy: -466.327098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.327098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.685069 (E_RNA)
where:
Base-Base interactions energy: -329.860
where: short stacking energy: -130.279
Base-Backbone interact. energy: -1.160
local terms energy: -150.665105
where:
bonds (distance) C4'-P energy: -38.044
bonds (distance) P-C4' energy: -29.787
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -18.580
tors. eta vs tors. theta energy: -33.903
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: 8
=====================================
Write number: 367
Temperature: 1.050000
Total energy: -443.327185 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.327185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.328014 (E_RNA)
where:
Base-Base interactions energy: -327.190
where: short stacking energy: -108.659
Base-Backbone interact. energy: -1.343
local terms energy: -128.795036
where:
bonds (distance) C4'-P energy: -23.562
bonds (distance) P-C4' energy: -26.478
flat angles C4'-P-C4' energy: -34.121
flat angles P-C4'-P energy: -21.833
tors. eta vs tors. theta energy: -22.802
Dist. restrs. and SS energy: 14.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 367
Temperature: 1.100000
Total energy: -439.721225 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.721225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.819200 (E_RNA)
where:
Base-Base interactions energy: -316.563
where: short stacking energy: -125.467
Base-Backbone interact. energy: 0.097
local terms energy: -136.352692
where:
bonds (distance) C4'-P energy: -28.533
bonds (distance) P-C4' energy: -33.977
flat angles C4'-P-C4' energy: -25.690
flat angles P-C4'-P energy: -13.230
tors. eta vs tors. theta energy: -34.923
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: 3
=====================================
Write number: 367
Temperature: 1.150000
Total energy: -404.942649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.942649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.627310 (E_RNA)
where:
Base-Base interactions energy: -265.016
where: short stacking energy: -102.391
Base-Backbone interact. energy: 0.048
local terms energy: -147.659354
where:
bonds (distance) C4'-P energy: -25.280
bonds (distance) P-C4' energy: -25.391
flat angles C4'-P-C4' energy: -40.584
flat angles P-C4'-P energy: -18.536
tors. eta vs tors. theta energy: -37.868
Dist. restrs. and SS energy: 7.685 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 367
Temperature: 1.200000
Total energy: -289.046440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.046440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.579267 (E_RNA)
where:
Base-Base interactions energy: -169.214
where: short stacking energy: -90.181
Base-Backbone interact. energy: -2.074
local terms energy: -128.291358
where:
bonds (distance) C4'-P energy: -27.552
bonds (distance) P-C4' energy: -32.037
flat angles C4'-P-C4' energy: -29.136
flat angles P-C4'-P energy: -19.223
tors. eta vs tors. theta energy: -20.343
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: 8, replica: 7
=====================================
Write number: 367
Temperature: 1.250000
Total energy: -281.958931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -281.958931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.730701 (E_RNA)
where:
Base-Base interactions energy: -190.200
where: short stacking energy: -88.778
Base-Backbone interact. energy: -0.083
local terms energy: -107.447078
where:
bonds (distance) C4'-P energy: -30.824
bonds (distance) P-C4' energy: -23.194
flat angles C4'-P-C4' energy: -20.729
flat angles P-C4'-P energy: -22.568
tors. eta vs tors. theta energy: -10.131
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: 9, replica: 5
=====================================
Write number: 367
Temperature: 1.300000
Total energy: -202.596045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -202.596045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.189762 (E_RNA)
where:
Base-Base interactions energy: -121.423
where: short stacking energy: -49.498
Base-Backbone interact. energy: -0.322
local terms energy: -95.445373
where:
bonds (distance) C4'-P energy: -31.421
bonds (distance) P-C4' energy: -28.101
flat angles C4'-P-C4' energy: -23.842
flat angles P-C4'-P energy: -10.568
tors. eta vs tors. theta energy: -1.514
Dist. restrs. and SS energy: 14.594 (S_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: 367
Temperature: 1.350000
Total energy: -125.972385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.972385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.507695 (E_RNA)
where:
Base-Base interactions energy: -55.943
where: short stacking energy: -32.844
Base-Backbone interact. energy: -0.537
local terms energy: -89.027893
where:
bonds (distance) C4'-P energy: -34.510
bonds (distance) P-C4' energy: -30.617
flat angles C4'-P-C4' energy: -22.648
flat angles P-C4'-P energy: -10.858
tors. eta vs tors. theta energy: 9.606
Dist. restrs. and SS energy: 19.535 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 368
Temperature: 0.900000
Total energy: -534.517081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.517081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.967919 (E_RNA)
where:
Base-Base interactions energy: -372.714
where: short stacking energy: -154.965
Base-Backbone interact. energy: -0.788
local terms energy: -169.465679
where:
bonds (distance) C4'-P energy: -37.225
bonds (distance) P-C4' energy: -27.941
flat angles C4'-P-C4' energy: -35.422
flat angles P-C4'-P energy: -24.462
tors. eta vs tors. theta energy: -44.414
Dist. restrs. and SS energy: 8.451 (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: 10
=====================================
Write number: 368
Temperature: 0.950000
Total energy: -506.005389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.005389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.445696 (E_RNA)
where:
Base-Base interactions energy: -361.431
where: short stacking energy: -140.781
Base-Backbone interact. energy: 1.827
local terms energy: -160.841371
where:
bonds (distance) C4'-P energy: -33.410
bonds (distance) P-C4' energy: -37.283
flat angles C4'-P-C4' energy: -29.368
flat angles P-C4'-P energy: -25.197
tors. eta vs tors. theta energy: -35.583
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: 3, replica: 1
=====================================
Write number: 368
Temperature: 1.000000
Total energy: -489.686240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.686240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.601422 (E_RNA)
where:
Base-Base interactions energy: -348.815
where: short stacking energy: -132.973
Base-Backbone interact. energy: -1.937
local terms energy: -152.685339
where:
bonds (distance) C4'-P energy: -26.592
bonds (distance) P-C4' energy: -23.542
flat angles C4'-P-C4' energy: -33.953
flat angles P-C4'-P energy: -27.117
tors. eta vs tors. theta energy: -41.482
Dist. restrs. and SS energy: 12.915 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 368
Temperature: 1.050000
Total energy: -448.344253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -448.344253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.091094 (E_RNA)
where:
Base-Base interactions energy: -332.938
where: short stacking energy: -132.896
Base-Backbone interact. energy: 1.408
local terms energy: -130.561336
where:
bonds (distance) C4'-P energy: -24.882
bonds (distance) P-C4' energy: -27.833
flat angles C4'-P-C4' energy: -29.888
flat angles P-C4'-P energy: -22.481
tors. eta vs tors. theta energy: -25.478
Dist. restrs. and SS energy: 13.747 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 368
Temperature: 1.100000
Total energy: -445.530054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.530054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.617216 (E_RNA)
where:
Base-Base interactions energy: -330.471
where: short stacking energy: -121.098
Base-Backbone interact. energy: -1.647
local terms energy: -123.498418
where:
bonds (distance) C4'-P energy: -24.406
bonds (distance) P-C4' energy: -26.853
flat angles C4'-P-C4' energy: -27.966
flat angles P-C4'-P energy: -13.013
tors. eta vs tors. theta energy: -31.260
Dist. restrs. and SS energy: 10.087 (S_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: 368
Temperature: 1.150000
Total energy: -400.354742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.354742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.578852 (E_RNA)
where:
Base-Base interactions energy: -283.977
where: short stacking energy: -105.227
Base-Backbone interact. energy: -0.382
local terms energy: -126.220434
where:
bonds (distance) C4'-P energy: -24.338
bonds (distance) P-C4' energy: -30.322
flat angles C4'-P-C4' energy: -33.730
flat angles P-C4'-P energy: -13.802
tors. eta vs tors. theta energy: -24.028
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: 7, replica: 2
=====================================
Write number: 368
Temperature: 1.200000
Total energy: -296.450997 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.450997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.279376 (E_RNA)
where:
Base-Base interactions energy: -184.511
where: short stacking energy: -97.453
Base-Backbone interact. energy: -0.633
local terms energy: -126.135606
where:
bonds (distance) C4'-P energy: -30.721
bonds (distance) P-C4' energy: -28.535
flat angles C4'-P-C4' energy: -26.540
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -17.792
Dist. restrs. and SS energy: 14.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 368
Temperature: 1.250000
Total energy: -287.879904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -287.879904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.239204 (E_RNA)
where:
Base-Base interactions energy: -172.510
where: short stacking energy: -80.242
Base-Backbone interact. energy: -0.038
local terms energy: -127.691222
where:
bonds (distance) C4'-P energy: -19.960
bonds (distance) P-C4' energy: -31.337
flat angles C4'-P-C4' energy: -36.107
flat angles P-C4'-P energy: -16.992
tors. eta vs tors. theta energy: -23.295
Dist. restrs. and SS energy: 12.359 (S_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: 368
Temperature: 1.300000
Total energy: -224.079834 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.079834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.815166 (E_RNA)
where:
Base-Base interactions energy: -129.558
where: short stacking energy: -67.109
Base-Backbone interact. energy: -1.218
local terms energy: -111.040024
where:
bonds (distance) C4'-P energy: -25.244
bonds (distance) P-C4' energy: -30.983
flat angles C4'-P-C4' energy: -29.438
flat angles P-C4'-P energy: -13.977
tors. eta vs tors. theta energy: -11.399
Dist. restrs. and SS energy: 17.735 (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: 368
Temperature: 1.350000
Total energy: -134.325773 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.325773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.708845 (E_RNA)
where:
Base-Base interactions energy: -57.755
where: short stacking energy: -47.144
Base-Backbone interact. energy: -0.613
local terms energy: -97.341037
where:
bonds (distance) C4'-P energy: -30.082
bonds (distance) P-C4' energy: -31.253
flat angles C4'-P-C4' energy: -32.575
flat angles P-C4'-P energy: -9.923
tors. eta vs tors. theta energy: 6.492
Dist. restrs. and SS energy: 21.383 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 369
Temperature: 0.900000
Total energy: -534.266820 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.266820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.964728 (E_RNA)
where:
Base-Base interactions energy: -379.352
where: short stacking energy: -159.785
Base-Backbone interact. energy: 0.257
local terms energy: -164.869335
where:
bonds (distance) C4'-P energy: -27.775
bonds (distance) P-C4' energy: -34.654
flat angles C4'-P-C4' energy: -37.558
flat angles P-C4'-P energy: -19.835
tors. eta vs tors. theta energy: -45.048
Dist. restrs. and SS energy: 9.698 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 369
Temperature: 0.950000
Total energy: -496.521761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.521761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.349634 (E_RNA)
where:
Base-Base interactions energy: -358.601
where: short stacking energy: -137.511
Base-Backbone interact. energy: 0.177
local terms energy: -153.926392
where:
bonds (distance) C4'-P energy: -29.030
bonds (distance) P-C4' energy: -30.141
flat angles C4'-P-C4' energy: -32.525
flat angles P-C4'-P energy: -26.032
tors. eta vs tors. theta energy: -36.198
Dist. restrs. and SS energy: 15.828 (S_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: -475.382774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.382774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.679742 (E_RNA)
where:
Base-Base interactions energy: -319.796
where: short stacking energy: -136.901
Base-Backbone interact. energy: -1.187
local terms energy: -167.696657
where:
bonds (distance) C4'-P energy: -36.232
bonds (distance) P-C4' energy: -36.011
flat angles C4'-P-C4' energy: -34.204
flat angles P-C4'-P energy: -26.738
tors. eta vs tors. theta energy: -34.513
Dist. restrs. and SS energy: 13.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 369
Temperature: 1.050000
Total energy: -470.398989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.398989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.446771 (E_RNA)
where:
Base-Base interactions energy: -333.439
where: short stacking energy: -109.695
Base-Backbone interact. energy: -1.748
local terms energy: -147.259549
where:
bonds (distance) C4'-P energy: -27.798
bonds (distance) P-C4' energy: -30.870
flat angles C4'-P-C4' energy: -30.930
flat angles P-C4'-P energy: -22.019
tors. eta vs tors. theta energy: -35.644
Dist. restrs. and SS energy: 12.048 (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: 8
=====================================
Write number: 369
Temperature: 1.100000
Total energy: -431.702366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.702366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.222302 (E_RNA)
where:
Base-Base interactions energy: -323.768
where: short stacking energy: -113.939
Base-Backbone interact. energy: 0.940
local terms energy: -131.797380
where:
bonds (distance) C4'-P energy: -32.269
bonds (distance) P-C4' energy: -23.040
flat angles C4'-P-C4' energy: -30.306
flat angles P-C4'-P energy: -19.384
tors. eta vs tors. theta energy: -26.797
Dist. restrs. and SS energy: 21.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.402 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 369
Temperature: 1.150000
Total energy: -379.271319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.271319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.505235 (E_RNA)
where:
Base-Base interactions energy: -266.106
where: short stacking energy: -109.210
Base-Backbone interact. energy: 1.605
local terms energy: -127.004701
where:
bonds (distance) C4'-P energy: -26.750
bonds (distance) P-C4' energy: -30.552
flat angles C4'-P-C4' energy: -27.157
flat angles P-C4'-P energy: -18.664
tors. eta vs tors. theta energy: -23.882
Dist. restrs. and SS energy: 12.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 369
Temperature: 1.200000
Total energy: -295.218586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.218586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.038765 (E_RNA)
where:
Base-Base interactions energy: -188.761
where: short stacking energy: -85.146
Base-Backbone interact. energy: -1.162
local terms energy: -116.284730
where:
bonds (distance) C4'-P energy: -28.443
bonds (distance) P-C4' energy: -31.171
flat angles C4'-P-C4' energy: -21.808
flat angles P-C4'-P energy: -13.769
tors. eta vs tors. theta energy: -21.093
Dist. restrs. and SS energy: 10.820 (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: 369
Temperature: 1.250000
Total energy: -267.724009 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.724009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.643940 (E_RNA)
where:
Base-Base interactions energy: -176.187
where: short stacking energy: -70.503
Base-Backbone interact. energy: -0.024
local terms energy: -103.166684
where:
bonds (distance) C4'-P energy: -22.860
bonds (distance) P-C4' energy: -28.743
flat angles C4'-P-C4' energy: -23.109
flat angles P-C4'-P energy: -14.873
tors. eta vs tors. theta energy: -13.582
Dist. restrs. and SS energy: 9.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 369
Temperature: 1.300000
Total energy: -208.803560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.803560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.831842 (E_RNA)
where:
Base-Base interactions energy: -126.693
where: short stacking energy: -60.428
Base-Backbone interact. energy: -0.993
local terms energy: -98.146207
where:
bonds (distance) C4'-P energy: -22.532
bonds (distance) P-C4' energy: -24.206
flat angles C4'-P-C4' energy: -22.817
flat angles P-C4'-P energy: -16.730
tors. eta vs tors. theta energy: -11.861
Dist. restrs. and SS energy: 17.028 (S_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: 369
Temperature: 1.350000
Total energy: -142.452983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.452983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.375480 (E_RNA)
where:
Base-Base interactions energy: -52.826
where: short stacking energy: -32.495
Base-Backbone interact. energy: -0.664
local terms energy: -99.885534
where:
bonds (distance) C4'-P energy: -33.775
bonds (distance) P-C4' energy: -28.413
flat angles C4'-P-C4' energy: -22.559
flat angles P-C4'-P energy: -11.823
tors. eta vs tors. theta energy: -3.316
Dist. restrs. and SS energy: 10.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 370
Temperature: 0.900000
Total energy: -549.456581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.456581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.119154 (E_RNA)
where:
Base-Base interactions energy: -377.320
where: short stacking energy: -162.405
Base-Backbone interact. energy: -1.975
local terms energy: -178.824206
where:
bonds (distance) C4'-P energy: -35.328
bonds (distance) P-C4' energy: -34.280
flat angles C4'-P-C4' energy: -33.597
flat angles P-C4'-P energy: -25.946
tors. eta vs tors. theta energy: -49.673
Dist. restrs. and SS energy: 8.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 370
Temperature: 0.950000
Total energy: -504.674853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.674853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.890392 (E_RNA)
where:
Base-Base interactions energy: -357.711
where: short stacking energy: -135.120
Base-Backbone interact. energy: -0.646
local terms energy: -162.533146
where:
bonds (distance) C4'-P energy: -32.299
bonds (distance) P-C4' energy: -30.176
flat angles C4'-P-C4' energy: -36.829
flat angles P-C4'-P energy: -28.513
tors. eta vs tors. theta energy: -34.715
Dist. restrs. and SS energy: 16.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 370
Temperature: 1.000000
Total energy: -477.885761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.885761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.009715 (E_RNA)
where:
Base-Base interactions energy: -332.930
where: short stacking energy: -124.826
Base-Backbone interact. energy: -1.472
local terms energy: -154.905411
where:
bonds (distance) C4'-P energy: -31.822
bonds (distance) P-C4' energy: -30.276
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -18.785
tors. eta vs tors. theta energy: -38.125
Dist. restrs. and SS energy: 11.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.298 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 370
Temperature: 1.050000
Total energy: -475.403169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.403169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.529834 (E_RNA)
where:
Base-Base interactions energy: -337.666
where: short stacking energy: -128.740
Base-Backbone interact. energy: 1.883
local terms energy: -151.746299
where:
bonds (distance) C4'-P energy: -29.726
bonds (distance) P-C4' energy: -30.341
flat angles C4'-P-C4' energy: -29.771
flat angles P-C4'-P energy: -21.066
tors. eta vs tors. theta energy: -40.842
Dist. restrs. and SS energy: 12.127 (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: 8
=====================================
Write number: 370
Temperature: 1.100000
Total energy: -435.547480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.547480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.252326 (E_RNA)
where:
Base-Base interactions energy: -299.617
where: short stacking energy: -106.926
Base-Backbone interact. energy: -0.299
local terms energy: -153.214080
where:
bonds (distance) C4'-P energy: -33.209
bonds (distance) P-C4' energy: -32.853
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -17.745
tors. eta vs tors. theta energy: -34.976
Dist. restrs. and SS energy: 14.705 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.878 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 370
Temperature: 1.150000
Total energy: -402.821287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.276679 (E_RNA)
where:
Base-Base interactions energy: -272.797
where: short stacking energy: -113.109
Base-Backbone interact. energy: -0.167
local terms energy: -145.312431
where:
bonds (distance) C4'-P energy: -24.567
bonds (distance) P-C4' energy: -35.650
flat angles C4'-P-C4' energy: -36.428
flat angles P-C4'-P energy: -15.396
tors. eta vs tors. theta energy: -33.272
Dist. restrs. and SS energy: 15.455 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 370
Temperature: 1.200000
Total energy: -262.023649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.023649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -272.021423 (E_RNA)
where:
Base-Base interactions energy: -153.612
where: short stacking energy: -59.157
Base-Backbone interact. energy: -0.691
local terms energy: -118.551995
where:
bonds (distance) C4'-P energy: -22.978
bonds (distance) P-C4' energy: -34.839
flat angles C4'-P-C4' energy: -27.540
flat angles P-C4'-P energy: -20.403
tors. eta vs tors. theta energy: -12.791
Dist. restrs. and SS energy: 9.998 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.834 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 370
Temperature: 1.250000
Total energy: -280.055591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.055591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.118290 (E_RNA)
where:
Base-Base interactions energy: -165.434
where: short stacking energy: -91.155
Base-Backbone interact. energy: -1.067
local terms energy: -129.616857
where:
bonds (distance) C4'-P energy: -33.230
bonds (distance) P-C4' energy: -28.784
flat angles C4'-P-C4' energy: -30.175
flat angles P-C4'-P energy: -16.518
tors. eta vs tors. theta energy: -20.911
Dist. restrs. and SS energy: 16.063 (S_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: 370
Temperature: 1.300000
Total energy: -199.242660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.242660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.714513 (E_RNA)
where:
Base-Base interactions energy: -109.803
where: short stacking energy: -61.141
Base-Backbone interact. energy: -1.834
local terms energy: -101.077301
where:
bonds (distance) C4'-P energy: -22.118
bonds (distance) P-C4' energy: -28.443
flat angles C4'-P-C4' energy: -25.269
flat angles P-C4'-P energy: -24.847
tors. eta vs tors. theta energy: -0.401
Dist. restrs. and SS energy: 13.472 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 370
Temperature: 1.350000
Total energy: -135.930057 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.930057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -144.236937 (E_RNA)
where:
Base-Base interactions energy: -54.575
where: short stacking energy: -28.134
Base-Backbone interact. energy: 0.514
local terms energy: -90.175872
where:
bonds (distance) C4'-P energy: -22.626
bonds (distance) P-C4' energy: -27.691
flat angles C4'-P-C4' energy: -28.715
flat angles P-C4'-P energy: -7.723
tors. eta vs tors. theta energy: -3.421
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 371
Temperature: 0.900000
Total energy: -537.474276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.474276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.178713 (E_RNA)
where:
Base-Base interactions energy: -370.405
where: short stacking energy: -161.491
Base-Backbone interact. energy: -0.565
local terms energy: -176.208581
where:
bonds (distance) C4'-P energy: -35.754
bonds (distance) P-C4' energy: -32.133
flat angles C4'-P-C4' energy: -34.441
flat angles P-C4'-P energy: -31.175
tors. eta vs tors. theta energy: -42.706
Dist. restrs. and SS energy: 9.704 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 371
Temperature: 0.950000
Total energy: -499.135229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.135229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.224140 (E_RNA)
where:
Base-Base interactions energy: -363.344
where: short stacking energy: -142.698
Base-Backbone interact. energy: 0.194
local terms energy: -151.074041
where:
bonds (distance) C4'-P energy: -30.498
bonds (distance) P-C4' energy: -25.738
flat angles C4'-P-C4' energy: -34.857
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -36.904
Dist. restrs. and SS energy: 15.089 (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: 4
=====================================
Write number: 371
Temperature: 1.000000
Total energy: -508.827643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.827643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.962864 (E_RNA)
where:
Base-Base interactions energy: -344.192
where: short stacking energy: -127.122
Base-Backbone interact. energy: -1.228
local terms energy: -174.542588
where:
bonds (distance) C4'-P energy: -34.765
bonds (distance) P-C4' energy: -36.638
flat angles C4'-P-C4' energy: -33.644
flat angles P-C4'-P energy: -30.382
tors. eta vs tors. theta energy: -39.113
Dist. restrs. and SS energy: 11.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 371
Temperature: 1.050000
Total energy: -433.916836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.916836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.075864 (E_RNA)
where:
Base-Base interactions energy: -304.152
where: short stacking energy: -120.774
Base-Backbone interact. energy: -0.876
local terms energy: -151.047636
where:
bonds (distance) C4'-P energy: -34.156
bonds (distance) P-C4' energy: -33.822
flat angles C4'-P-C4' energy: -30.041
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -33.145
Dist. restrs. and SS energy: 22.159 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 371
Temperature: 1.100000
Total energy: -435.543513 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.543513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.068840 (E_RNA)
where:
Base-Base interactions energy: -308.706
where: short stacking energy: -124.581
Base-Backbone interact. energy: -4.554
local terms energy: -135.808802
where:
bonds (distance) C4'-P energy: -27.390
bonds (distance) P-C4' energy: -25.238
flat angles C4'-P-C4' energy: -29.016
flat angles P-C4'-P energy: -23.701
tors. eta vs tors. theta energy: -30.463
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: 3
=====================================
Write number: 371
Temperature: 1.150000
Total energy: -402.584993 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -402.584993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.745316 (E_RNA)
where:
Base-Base interactions energy: -282.053
where: short stacking energy: -107.163
Base-Backbone interact. energy: 0.526
local terms energy: -130.218032
where:
bonds (distance) C4'-P energy: -26.951
bonds (distance) P-C4' energy: -27.451
flat angles C4'-P-C4' energy: -34.131
flat angles P-C4'-P energy: -14.549
tors. eta vs tors. theta energy: -27.135
Dist. restrs. and SS energy: 9.160 (S_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: 371
Temperature: 1.200000
Total energy: -233.059995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.059995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.084176 (E_RNA)
where:
Base-Base interactions energy: -136.464
where: short stacking energy: -69.789
Base-Backbone interact. energy: 0.958
local terms energy: -114.578287
where:
bonds (distance) C4'-P energy: -23.443
bonds (distance) P-C4' energy: -29.131
flat angles C4'-P-C4' energy: -37.089
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -6.593
Dist. restrs. and SS energy: 17.024 (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: 2
=====================================
Write number: 371
Temperature: 1.250000
Total energy: -226.328512 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.328512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.402829 (E_RNA)
where:
Base-Base interactions energy: -135.028
where: short stacking energy: -64.473
Base-Backbone interact. energy: -1.092
local terms energy: -108.283187
where:
bonds (distance) C4'-P energy: -27.097
bonds (distance) P-C4' energy: -27.499
flat angles C4'-P-C4' energy: -26.096
flat angles P-C4'-P energy: -17.757
tors. eta vs tors. theta energy: -9.833
Dist. restrs. and SS energy: 18.074 (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: 5
=====================================
Write number: 371
Temperature: 1.300000
Total energy: -180.569095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.569095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.253424 (E_RNA)
where:
Base-Base interactions energy: -104.793
where: short stacking energy: -50.953
Base-Backbone interact. energy: -0.230
local terms energy: -92.230410
where:
bonds (distance) C4'-P energy: -25.704
bonds (distance) P-C4' energy: -28.959
flat angles C4'-P-C4' energy: -28.141
flat angles P-C4'-P energy: -6.658
tors. eta vs tors. theta energy: -2.768
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: 371
Temperature: 1.350000
Total energy: -183.388031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.388031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -208.298794 (E_RNA)
where:
Base-Base interactions energy: -109.228
where: short stacking energy: -52.036
Base-Backbone interact. energy: -0.949
local terms energy: -98.121055
where:
bonds (distance) C4'-P energy: -23.628
bonds (distance) P-C4' energy: -33.534
flat angles C4'-P-C4' energy: -21.618
flat angles P-C4'-P energy: -20.934
tors. eta vs tors. theta energy: 1.593
Dist. restrs. and SS energy: 24.911 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 372
Temperature: 0.900000
Total energy: -539.053226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.053226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.881385 (E_RNA)
where:
Base-Base interactions energy: -376.281
where: short stacking energy: -156.925
Base-Backbone interact. energy: -0.468
local terms energy: -173.131519
where:
bonds (distance) C4'-P energy: -27.129
bonds (distance) P-C4' energy: -33.119
flat angles C4'-P-C4' energy: -37.262
flat angles P-C4'-P energy: -26.276
tors. eta vs tors. theta energy: -49.347
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: 2, replica: 10
=====================================
Write number: 372
Temperature: 0.950000
Total energy: -496.348939 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.348939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.075477 (E_RNA)
where:
Base-Base interactions energy: -347.567
where: short stacking energy: -131.840
Base-Backbone interact. energy: -0.537
local terms energy: -161.971244
where:
bonds (distance) C4'-P energy: -28.047
bonds (distance) P-C4' energy: -37.344
flat angles C4'-P-C4' energy: -36.795
flat angles P-C4'-P energy: -23.460
tors. eta vs tors. theta energy: -36.325
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: 3, replica: 4
=====================================
Write number: 372
Temperature: 1.000000
Total energy: -505.072081 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.072081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.535922 (E_RNA)
where:
Base-Base interactions energy: -353.090
where: short stacking energy: -140.681
Base-Backbone interact. energy: -1.456
local terms energy: -161.989879
where:
bonds (distance) C4'-P energy: -30.616
bonds (distance) P-C4' energy: -36.145
flat angles C4'-P-C4' energy: -29.984
flat angles P-C4'-P energy: -18.424
tors. eta vs tors. theta energy: -46.821
Dist. restrs. and SS energy: 11.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 372
Temperature: 1.050000
Total energy: -452.611327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.611327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.421347 (E_RNA)
where:
Base-Base interactions energy: -323.243
where: short stacking energy: -110.815
Base-Backbone interact. energy: 1.825
local terms energy: -148.406397
where:
bonds (distance) C4'-P energy: -28.820
bonds (distance) P-C4' energy: -35.105
flat angles C4'-P-C4' energy: -29.311
flat angles P-C4'-P energy: -23.394
tors. eta vs tors. theta energy: -31.776
Dist. restrs. and SS energy: 16.810 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.404 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 372
Temperature: 1.100000
Total energy: -407.194738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.194738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.631949 (E_RNA)
where:
Base-Base interactions energy: -271.405
where: short stacking energy: -105.156
Base-Backbone interact. energy: -0.182
local terms energy: -150.045079
where:
bonds (distance) C4'-P energy: -29.022
bonds (distance) P-C4' energy: -35.287
flat angles C4'-P-C4' energy: -32.124
flat angles P-C4'-P energy: -22.082
tors. eta vs tors. theta energy: -31.529
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: 6, replica: 1
=====================================
Write number: 372
Temperature: 1.150000
Total energy: -446.898092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.898092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.960295 (E_RNA)
where:
Base-Base interactions energy: -307.708
where: short stacking energy: -127.673
Base-Backbone interact. energy: -1.163
local terms energy: -151.089632
where:
bonds (distance) C4'-P energy: -26.058
bonds (distance) P-C4' energy: -31.105
flat angles C4'-P-C4' energy: -25.858
flat angles P-C4'-P energy: -23.929
tors. eta vs tors. theta energy: -44.139
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: 7, replica: 2
=====================================
Write number: 372
Temperature: 1.200000
Total energy: -225.062683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -225.062683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.165487 (E_RNA)
where:
Base-Base interactions energy: -132.083
where: short stacking energy: -69.626
Base-Backbone interact. energy: -1.833
local terms energy: -97.320445
where:
bonds (distance) C4'-P energy: -20.520
bonds (distance) P-C4' energy: -23.413
flat angles C4'-P-C4' energy: -28.637
flat angles P-C4'-P energy: -16.603
tors. eta vs tors. theta energy: -8.148
Dist. restrs. and SS energy: 6.103 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.070 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 372
Temperature: 1.250000
Total energy: -250.020955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -250.020955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.944908 (E_RNA)
where:
Base-Base interactions energy: -137.450
where: short stacking energy: -64.597
Base-Backbone interact. energy: -1.478
local terms energy: -125.017092
where:
bonds (distance) C4'-P energy: -24.761
bonds (distance) P-C4' energy: -32.700
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -25.611
tors. eta vs tors. theta energy: -10.171
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: 9, replica: 6
=====================================
Write number: 372
Temperature: 1.300000
Total energy: -156.603690 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.603690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.302763 (E_RNA)
where:
Base-Base interactions energy: -86.182
where: short stacking energy: -59.869
Base-Backbone interact. energy: -0.376
local terms energy: -84.744182
where:
bonds (distance) C4'-P energy: -25.163
bonds (distance) P-C4' energy: -24.092
flat angles C4'-P-C4' energy: -15.331
flat angles P-C4'-P energy: -13.643
tors. eta vs tors. theta energy: -6.516
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: 10, replica: 5
=====================================
Write number: 372
Temperature: 1.350000
Total energy: -145.212476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.212476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.422769 (E_RNA)
where:
Base-Base interactions energy: -60.489
where: short stacking energy: -43.942
Base-Backbone interact. energy: -0.944
local terms energy: -99.989755
where:
bonds (distance) C4'-P energy: -30.563
bonds (distance) P-C4' energy: -33.614
flat angles C4'-P-C4' energy: -25.907
flat angles P-C4'-P energy: -11.702
tors. eta vs tors. theta energy: 1.796
Dist. restrs. and SS energy: 16.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 373
Temperature: 0.900000
Total energy: -545.163417 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.163417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.549216 (E_RNA)
where:
Base-Base interactions energy: -373.713
where: short stacking energy: -153.035
Base-Backbone interact. energy: 0.019
local terms energy: -181.855640
where:
bonds (distance) C4'-P energy: -28.855
bonds (distance) P-C4' energy: -35.588
flat angles C4'-P-C4' energy: -36.080
flat angles P-C4'-P energy: -30.104
tors. eta vs tors. theta energy: -51.228
Dist. restrs. and SS energy: 10.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 373
Temperature: 0.950000
Total energy: -517.060862 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.060862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.849238 (E_RNA)
where:
Base-Base interactions energy: -367.890
where: short stacking energy: -148.237
Base-Backbone interact. energy: -1.536
local terms energy: -161.423033
where:
bonds (distance) C4'-P energy: -29.925
bonds (distance) P-C4' energy: -30.874
flat angles C4'-P-C4' energy: -37.062
flat angles P-C4'-P energy: -18.702
tors. eta vs tors. theta energy: -44.860
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: 3, replica: 10
=====================================
Write number: 373
Temperature: 1.000000
Total energy: -492.043468 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.043468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.889883 (E_RNA)
where:
Base-Base interactions energy: -353.493
where: short stacking energy: -129.568
Base-Backbone interact. energy: 0.201
local terms energy: -153.598407
where:
bonds (distance) C4'-P energy: -31.458
bonds (distance) P-C4' energy: -33.000
flat angles C4'-P-C4' energy: -33.902
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -35.733
Dist. restrs. and SS energy: 14.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 373
Temperature: 1.050000
Total energy: -465.502617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.502617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.916297 (E_RNA)
where:
Base-Base interactions energy: -336.524
where: short stacking energy: -136.775
Base-Backbone interact. energy: -1.350
local terms energy: -147.578185
where:
bonds (distance) C4'-P energy: -30.291
bonds (distance) P-C4' energy: -26.411
flat angles C4'-P-C4' energy: -27.952
flat angles P-C4'-P energy: -24.791
tors. eta vs tors. theta energy: -38.134
Dist. restrs. and SS energy: 19.414 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 373
Temperature: 1.100000
Total energy: -430.301114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.301114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.442118 (E_RNA)
where:
Base-Base interactions energy: -282.780
where: short stacking energy: -128.407
Base-Backbone interact. energy: -1.051
local terms energy: -157.610312
where:
bonds (distance) C4'-P energy: -28.789
bonds (distance) P-C4' energy: -30.841
flat angles C4'-P-C4' energy: -34.006
flat angles P-C4'-P energy: -26.388
tors. eta vs tors. theta energy: -37.587
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: 6, replica: 1
=====================================
Write number: 373
Temperature: 1.150000
Total energy: -406.015319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.015319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.494352 (E_RNA)
where:
Base-Base interactions energy: -277.316
where: short stacking energy: -107.662
Base-Backbone interact. energy: -1.928
local terms energy: -141.250978
where:
bonds (distance) C4'-P energy: -21.857
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -30.228
flat angles P-C4'-P energy: -24.180
tors. eta vs tors. theta energy: -34.361
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: 7, replica: 2
=====================================
Write number: 373
Temperature: 1.200000
Total energy: -239.601372 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.601372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -247.747644 (E_RNA)
where:
Base-Base interactions energy: -133.206
where: short stacking energy: -66.494
Base-Backbone interact. energy: -0.586
local terms energy: -113.955632
where:
bonds (distance) C4'-P energy: -28.224
bonds (distance) P-C4' energy: -32.090
flat angles C4'-P-C4' energy: -31.949
flat angles P-C4'-P energy: -17.859
tors. eta vs tors. theta energy: -3.833
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: 8, replica: 7
=====================================
Write number: 373
Temperature: 1.250000
Total energy: -244.846503 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.846503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.432922 (E_RNA)
where:
Base-Base interactions energy: -147.193
where: short stacking energy: -70.713
Base-Backbone interact. energy: -1.347
local terms energy: -112.892909
where:
bonds (distance) C4'-P energy: -27.222
bonds (distance) P-C4' energy: -30.758
flat angles C4'-P-C4' energy: -32.254
flat angles P-C4'-P energy: -18.469
tors. eta vs tors. theta energy: -4.190
Dist. restrs. and SS energy: 16.586 (S_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: -143.345833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.345833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.192658 (E_RNA)
where:
Base-Base interactions energy: -68.490
where: short stacking energy: -53.641
Base-Backbone interact. energy: -2.017
local terms energy: -97.685433
where:
bonds (distance) C4'-P energy: -19.858
bonds (distance) P-C4' energy: -32.125
flat angles C4'-P-C4' energy: -28.292
flat angles P-C4'-P energy: -18.610
tors. eta vs tors. theta energy: 1.199
Dist. restrs. and SS energy: 24.847 (S_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: 373
Temperature: 1.350000
Total energy: -171.186175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.186175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.107104 (E_RNA)
where:
Base-Base interactions energy: -88.571
where: short stacking energy: -54.827
Base-Backbone interact. energy: -1.927
local terms energy: -94.609529
where:
bonds (distance) C4'-P energy: -28.781
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -23.897
flat angles P-C4'-P energy: -13.526
tors. eta vs tors. theta energy: 1.391
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 374
Temperature: 0.900000
Total energy: -537.297491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.297491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.583321 (E_RNA)
where:
Base-Base interactions energy: -377.593
where: short stacking energy: -162.181
Base-Backbone interact. energy: 1.208
local terms energy: -172.197995
where:
bonds (distance) C4'-P energy: -30.346
bonds (distance) P-C4' energy: -31.853
flat angles C4'-P-C4' energy: -39.197
flat angles P-C4'-P energy: -23.830
tors. eta vs tors. theta energy: -46.972
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: 2, replica: 4
=====================================
Write number: 374
Temperature: 0.950000
Total energy: -528.704165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.704165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.552461 (E_RNA)
where:
Base-Base interactions energy: -378.508
where: short stacking energy: -149.177
Base-Backbone interact. energy: -1.819
local terms energy: -162.225536
where:
bonds (distance) C4'-P energy: -33.295
bonds (distance) P-C4' energy: -27.507
flat angles C4'-P-C4' energy: -36.053
flat angles P-C4'-P energy: -24.988
tors. eta vs tors. theta energy: -40.382
Dist. restrs. and SS energy: 13.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 374
Temperature: 1.000000
Total energy: -478.445954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.445954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.729831 (E_RNA)
where:
Base-Base interactions energy: -334.675
where: short stacking energy: -135.434
Base-Backbone interact. energy: -1.899
local terms energy: -153.155840
where:
bonds (distance) C4'-P energy: -29.414
bonds (distance) P-C4' energy: -27.269
flat angles C4'-P-C4' energy: -33.478
flat angles P-C4'-P energy: -25.636
tors. eta vs tors. theta energy: -37.359
Dist. restrs. and SS energy: 11.284 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 8
=====================================
Write number: 374
Temperature: 1.050000
Total energy: -442.417142 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.417142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.460702 (E_RNA)
where:
Base-Base interactions energy: -311.965
where: short stacking energy: -128.001
Base-Backbone interact. energy: -1.094
local terms energy: -147.402191
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -34.376
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -16.685
tors. eta vs tors. theta energy: -37.200
Dist. restrs. and SS energy: 18.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 374
Temperature: 1.100000
Total energy: -425.316122 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.316122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.384354 (E_RNA)
where:
Base-Base interactions energy: -283.314
where: short stacking energy: -117.249
Base-Backbone interact. energy: -0.169
local terms energy: -151.901124
where:
bonds (distance) C4'-P energy: -23.897
bonds (distance) P-C4' energy: -35.025
flat angles C4'-P-C4' energy: -33.984
flat angles P-C4'-P energy: -25.487
tors. eta vs tors. theta energy: -33.508
Dist. restrs. and SS energy: 10.068 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 374
Temperature: 1.150000
Total energy: -409.747705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.747705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.047503 (E_RNA)
where:
Base-Base interactions energy: -281.430
where: short stacking energy: -109.531
Base-Backbone interact. energy: -2.224
local terms energy: -141.393057
where:
bonds (distance) C4'-P energy: -30.791
bonds (distance) P-C4' energy: -37.518
flat angles C4'-P-C4' energy: -23.595
flat angles P-C4'-P energy: -16.563
tors. eta vs tors. theta energy: -32.927
Dist. restrs. and SS energy: 15.300 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 374
Temperature: 1.200000
Total energy: -320.907490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.907490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.128765 (E_RNA)
where:
Base-Base interactions energy: -231.904
where: short stacking energy: -98.765
Base-Backbone interact. energy: 1.355
local terms energy: -99.579993
where:
bonds (distance) C4'-P energy: -15.887
bonds (distance) P-C4' energy: -29.298
flat angles C4'-P-C4' energy: -20.294
flat angles P-C4'-P energy: -17.505
tors. eta vs tors. theta energy: -16.597
Dist. restrs. and SS energy: 9.221 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 374
Temperature: 1.250000
Total energy: -235.320420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.320420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.640497 (E_RNA)
where:
Base-Base interactions energy: -158.549
where: short stacking energy: -63.524
Base-Backbone interact. energy: 0.233
local terms energy: -97.325179
where:
bonds (distance) C4'-P energy: -23.382
bonds (distance) P-C4' energy: -23.342
flat angles C4'-P-C4' energy: -20.835
flat angles P-C4'-P energy: -15.734
tors. eta vs tors. theta energy: -14.033
Dist. restrs. and SS energy: 20.320 (S_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: 374
Temperature: 1.300000
Total energy: -135.255499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.255499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.061042 (E_RNA)
where:
Base-Base interactions energy: -60.288
where: short stacking energy: -45.667
Base-Backbone interact. energy: -1.008
local terms energy: -97.764438
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -26.053
flat angles C4'-P-C4' energy: -29.442
flat angles P-C4'-P energy: -18.965
tors. eta vs tors. theta energy: 2.908
Dist. restrs. and SS energy: 23.806 (S_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: 374
Temperature: 1.350000
Total energy: -141.831811 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.831811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.810389 (E_RNA)
where:
Base-Base interactions energy: -59.949
where: short stacking energy: -44.015
Base-Backbone interact. energy: -1.042
local terms energy: -95.819358
where:
bonds (distance) C4'-P energy: -20.323
bonds (distance) P-C4' energy: -30.131
flat angles C4'-P-C4' energy: -28.554
flat angles P-C4'-P energy: -18.712
tors. eta vs tors. theta energy: 1.900
Dist. restrs. and SS energy: 14.979 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 375
Temperature: 0.900000
Total energy: -524.595053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.595053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.075477 (E_RNA)
where:
Base-Base interactions energy: -369.352
where: short stacking energy: -152.335
Base-Backbone interact. energy: 0.921
local terms energy: -165.644233
where:
bonds (distance) C4'-P energy: -27.000
bonds (distance) P-C4' energy: -32.884
flat angles C4'-P-C4' energy: -36.272
flat angles P-C4'-P energy: -24.992
tors. eta vs tors. theta energy: -44.496
Dist. restrs. and SS energy: 9.480 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 375
Temperature: 0.950000
Total energy: -480.274293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.274293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.678848 (E_RNA)
where:
Base-Base interactions energy: -338.799
where: short stacking energy: -123.174
Base-Backbone interact. energy: -0.319
local terms energy: -152.560910
where:
bonds (distance) C4'-P energy: -29.734
bonds (distance) P-C4' energy: -29.214
flat angles C4'-P-C4' energy: -32.016
flat angles P-C4'-P energy: -26.116
tors. eta vs tors. theta energy: -35.482
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: 4
=====================================
Write number: 375
Temperature: 1.000000
Total energy: -505.433338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.433338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.039733 (E_RNA)
where:
Base-Base interactions energy: -343.185
where: short stacking energy: -131.461
Base-Backbone interact. energy: -1.179
local terms energy: -175.675352
where:
bonds (distance) C4'-P energy: -36.178
bonds (distance) P-C4' energy: -33.648
flat angles C4'-P-C4' energy: -36.726
flat angles P-C4'-P energy: -24.646
tors. eta vs tors. theta energy: -44.478
Dist. restrs. and SS energy: 14.606 (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: 8
=====================================
Write number: 375
Temperature: 1.050000
Total energy: -436.147764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -436.147764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.345900 (E_RNA)
where:
Base-Base interactions energy: -312.848
where: short stacking energy: -123.209
Base-Backbone interact. energy: 0.196
local terms energy: -143.694134
where:
bonds (distance) C4'-P energy: -22.522
bonds (distance) P-C4' energy: -33.479
flat angles C4'-P-C4' energy: -32.959
flat angles P-C4'-P energy: -22.003
tors. eta vs tors. theta energy: -32.731
Dist. restrs. and SS energy: 20.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 375
Temperature: 1.100000
Total energy: -440.074940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.074940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.719796 (E_RNA)
where:
Base-Base interactions energy: -293.318
where: short stacking energy: -120.802
Base-Backbone interact. energy: -0.708
local terms energy: -154.694412
where:
bonds (distance) C4'-P energy: -28.481
bonds (distance) P-C4' energy: -30.117
flat angles C4'-P-C4' energy: -34.412
flat angles P-C4'-P energy: -22.720
tors. eta vs tors. theta energy: -38.965
Dist. restrs. and SS energy: 8.645 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 375
Temperature: 1.150000
Total energy: -410.139379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.139379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.600715 (E_RNA)
where:
Base-Base interactions energy: -281.613
where: short stacking energy: -114.256
Base-Backbone interact. energy: -1.609
local terms energy: -144.566546
where:
bonds (distance) C4'-P energy: -27.111
bonds (distance) P-C4' energy: -31.433
flat angles C4'-P-C4' energy: -27.370
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -37.283
Dist. restrs. and SS energy: 17.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.189 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 375
Temperature: 1.200000
Total energy: -314.345360 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.345360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.188312 (E_RNA)
where:
Base-Base interactions energy: -198.299
where: short stacking energy: -85.757
Base-Backbone interact. energy: -2.043
local terms energy: -124.845848
where:
bonds (distance) C4'-P energy: -24.432
bonds (distance) P-C4' energy: -33.455
flat angles C4'-P-C4' energy: -30.278
flat angles P-C4'-P energy: -20.621
tors. eta vs tors. theta energy: -16.059
Dist. restrs. and SS energy: 10.843 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 375
Temperature: 1.250000
Total energy: -218.193804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.193804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.681995 (E_RNA)
where:
Base-Base interactions energy: -133.932
where: short stacking energy: -57.173
Base-Backbone interact. energy: 0.844
local terms energy: -100.594395
where:
bonds (distance) C4'-P energy: -28.717
bonds (distance) P-C4' energy: -26.133
flat angles C4'-P-C4' energy: -26.534
flat angles P-C4'-P energy: -18.220
tors. eta vs tors. theta energy: -0.991
Dist. restrs. and SS energy: 15.488 (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: 375
Temperature: 1.300000
Total energy: -147.351821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.351821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.507081 (E_RNA)
where:
Base-Base interactions energy: -66.409
where: short stacking energy: -37.761
Base-Backbone interact. energy: -0.746
local terms energy: -95.351783
where:
bonds (distance) C4'-P energy: -28.223
bonds (distance) P-C4' energy: -33.531
flat angles C4'-P-C4' energy: -25.319
flat angles P-C4'-P energy: -13.465
tors. eta vs tors. theta energy: 5.187
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: 10, replica: 5
=====================================
Write number: 375
Temperature: 1.350000
Total energy: -152.454793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.454793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.324822 (E_RNA)
where:
Base-Base interactions energy: -70.454
where: short stacking energy: -48.176
Base-Backbone interact. energy: -1.681
local terms energy: -97.190368
where:
bonds (distance) C4'-P energy: -20.591
bonds (distance) P-C4' energy: -35.578
flat angles C4'-P-C4' energy: -26.332
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: 3.709
Dist. restrs. and SS energy: 16.870 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 376
Temperature: 0.900000
Total energy: -533.290552 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.290552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.570370 (E_RNA)
where:
Base-Base interactions energy: -377.686
where: short stacking energy: -154.112
Base-Backbone interact. energy: 1.544
local terms energy: -169.428582
where:
bonds (distance) C4'-P energy: -38.612
bonds (distance) P-C4' energy: -33.573
flat angles C4'-P-C4' energy: -26.933
flat angles P-C4'-P energy: -26.375
tors. eta vs tors. theta energy: -43.936
Dist. restrs. and SS energy: 12.280 (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: 10
=====================================
Write number: 376
Temperature: 0.950000
Total energy: -486.185876 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.185876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.093436 (E_RNA)
where:
Base-Base interactions energy: -343.805
where: short stacking energy: -128.288
Base-Backbone interact. energy: -1.476
local terms energy: -157.812269
where:
bonds (distance) C4'-P energy: -29.425
bonds (distance) P-C4' energy: -35.437
flat angles C4'-P-C4' energy: -33.969
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: -35.655
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: 3, replica: 4
=====================================
Write number: 376
Temperature: 1.000000
Total energy: -497.232401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.232401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.864272 (E_RNA)
where:
Base-Base interactions energy: -346.260
where: short stacking energy: -141.902
Base-Backbone interact. energy: -1.877
local terms energy: -162.727961
where:
bonds (distance) C4'-P energy: -34.327
bonds (distance) P-C4' energy: -30.734
flat angles C4'-P-C4' energy: -30.629
flat angles P-C4'-P energy: -27.051
tors. eta vs tors. theta energy: -39.987
Dist. restrs. and SS energy: 13.632 (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: 8
=====================================
Write number: 376
Temperature: 1.050000
Total energy: -431.697990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.697990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -452.030075 (E_RNA)
where:
Base-Base interactions energy: -303.707
where: short stacking energy: -126.556
Base-Backbone interact. energy: 1.297
local terms energy: -149.620734
where:
bonds (distance) C4'-P energy: -32.451
bonds (distance) P-C4' energy: -33.921
flat angles C4'-P-C4' energy: -29.144
flat angles P-C4'-P energy: -19.243
tors. eta vs tors. theta energy: -34.861
Dist. restrs. and SS energy: 20.332 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 376
Temperature: 1.100000
Total energy: -451.154439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.154439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.132899 (E_RNA)
where:
Base-Base interactions energy: -296.352
where: short stacking energy: -143.468
Base-Backbone interact. energy: -3.563
local terms energy: -158.218335
where:
bonds (distance) C4'-P energy: -34.178
bonds (distance) P-C4' energy: -31.327
flat angles C4'-P-C4' energy: -30.613
flat angles P-C4'-P energy: -20.438
tors. eta vs tors. theta energy: -41.662
Dist. restrs. and SS energy: 6.978 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 376
Temperature: 1.150000
Total energy: -419.744381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.744381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.541313 (E_RNA)
where:
Base-Base interactions energy: -278.239
where: short stacking energy: -127.508
Base-Backbone interact. energy: -0.936
local terms energy: -155.943458
where:
bonds (distance) C4'-P energy: -30.753
bonds (distance) P-C4' energy: -36.180
flat angles C4'-P-C4' energy: -31.417
flat angles P-C4'-P energy: -23.076
tors. eta vs tors. theta energy: -34.517
Dist. restrs. and SS energy: 14.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 376
Temperature: 1.200000
Total energy: -352.512140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.512140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.740892 (E_RNA)
where:
Base-Base interactions energy: -233.967
where: short stacking energy: -97.966
Base-Backbone interact. energy: 2.479
local terms energy: -129.253124
where:
bonds (distance) C4'-P energy: -26.893
bonds (distance) P-C4' energy: -33.357
flat angles C4'-P-C4' energy: -32.578
flat angles P-C4'-P energy: -11.812
tors. eta vs tors. theta energy: -24.613
Dist. restrs. and SS energy: 8.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 376
Temperature: 1.250000
Total energy: -226.188971 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.188971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.482074 (E_RNA)
where:
Base-Base interactions energy: -139.670
where: short stacking energy: -84.067
Base-Backbone interact. energy: -0.001
local terms energy: -108.811048
where:
bonds (distance) C4'-P energy: -27.119
bonds (distance) P-C4' energy: -28.965
flat angles C4'-P-C4' energy: -29.907
flat angles P-C4'-P energy: -14.878
tors. eta vs tors. theta energy: -7.943
Dist. restrs. and SS energy: 22.293 (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: 5
=====================================
Write number: 376
Temperature: 1.300000
Total energy: -149.865187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.865187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.034553 (E_RNA)
where:
Base-Base interactions energy: -76.023
where: short stacking energy: -48.056
Base-Backbone interact. energy: -1.162
local terms energy: -82.849057
where:
bonds (distance) C4'-P energy: -24.643
bonds (distance) P-C4' energy: -24.853
flat angles C4'-P-C4' energy: -22.674
flat angles P-C4'-P energy: -12.045
tors. eta vs tors. theta energy: 1.366
Dist. restrs. and SS energy: 10.169 (S_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: -139.223981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.223981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.622584 (E_RNA)
where:
Base-Base interactions energy: -68.358
where: short stacking energy: -54.206
Base-Backbone interact. energy: 0.952
local terms energy: -89.217184
where:
bonds (distance) C4'-P energy: -24.298
bonds (distance) P-C4' energy: -28.954
flat angles C4'-P-C4' energy: -23.825
flat angles P-C4'-P energy: -15.263
tors. eta vs tors. theta energy: 3.121
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 377
Temperature: 0.900000
Total energy: -522.354130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.225950 (E_RNA)
where:
Base-Base interactions energy: -370.591
where: short stacking energy: -153.490
Base-Backbone interact. energy: -1.222
local terms energy: -161.413469
where:
bonds (distance) C4'-P energy: -31.666
bonds (distance) P-C4' energy: -34.261
flat angles C4'-P-C4' energy: -29.395
flat angles P-C4'-P energy: -21.641
tors. eta vs tors. theta energy: -44.450
Dist. restrs. and SS energy: 10.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 377
Temperature: 0.950000
Total energy: -508.078377 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.078377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.499367 (E_RNA)
where:
Base-Base interactions energy: -363.206
where: short stacking energy: -145.324
Base-Backbone interact. energy: -2.828
local terms energy: -154.465703
where:
bonds (distance) C4'-P energy: -33.895
bonds (distance) P-C4' energy: -32.209
flat angles C4'-P-C4' energy: -28.767
flat angles P-C4'-P energy: -16.898
tors. eta vs tors. theta energy: -42.696
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: 3, replica: 10
=====================================
Write number: 377
Temperature: 1.000000
Total energy: -483.958029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.958029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.120132 (E_RNA)
where:
Base-Base interactions energy: -345.229
where: short stacking energy: -134.268
Base-Backbone interact. energy: -1.110
local terms energy: -150.781678
where:
bonds (distance) C4'-P energy: -22.052
bonds (distance) P-C4' energy: -31.883
flat angles C4'-P-C4' energy: -33.033
flat angles P-C4'-P energy: -24.327
tors. eta vs tors. theta energy: -39.487
Dist. restrs. and SS energy: 13.162 (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: 3
=====================================
Write number: 377
Temperature: 1.050000
Total energy: -455.988810 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.988810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.423652 (E_RNA)
where:
Base-Base interactions energy: -297.082
where: short stacking energy: -114.865
Base-Backbone interact. energy: -0.284
local terms energy: -168.057000
where:
bonds (distance) C4'-P energy: -33.840
bonds (distance) P-C4' energy: -35.625
flat angles C4'-P-C4' energy: -34.650
flat angles P-C4'-P energy: -23.098
tors. eta vs tors. theta energy: -40.845
Dist. restrs. and SS energy: 9.435 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 377
Temperature: 1.100000
Total energy: -409.950108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.950108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.904439 (E_RNA)
where:
Base-Base interactions energy: -296.201
where: short stacking energy: -120.302
Base-Backbone interact. energy: -0.634
local terms energy: -133.069325
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -29.224
flat angles C4'-P-C4' energy: -35.149
flat angles P-C4'-P energy: -21.378
tors. eta vs tors. theta energy: -20.527
Dist. restrs. and SS energy: 19.954 (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: 1
=====================================
Write number: 377
Temperature: 1.150000
Total energy: -433.993354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.993354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.532390 (E_RNA)
where:
Base-Base interactions energy: -297.816
where: short stacking energy: -114.869
Base-Backbone interact. energy: -0.687
local terms energy: -147.029641
where:
bonds (distance) C4'-P energy: -30.763
bonds (distance) P-C4' energy: -34.598
flat angles C4'-P-C4' energy: -24.654
flat angles P-C4'-P energy: -21.163
tors. eta vs tors. theta energy: -35.851
Dist. restrs. and SS energy: 11.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 377
Temperature: 1.200000
Total energy: -348.809279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -348.809279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.472062 (E_RNA)
where:
Base-Base interactions energy: -220.316
where: short stacking energy: -97.916
Base-Backbone interact. energy: -0.187
local terms energy: -133.969694
where:
bonds (distance) C4'-P energy: -27.159
bonds (distance) P-C4' energy: -31.075
flat angles C4'-P-C4' energy: -30.126
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -28.371
Dist. restrs. and SS energy: 5.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 377
Temperature: 1.250000
Total energy: -229.854231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.854231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.634056 (E_RNA)
where:
Base-Base interactions energy: -144.975
where: short stacking energy: -55.158
Base-Backbone interact. energy: -0.938
local terms energy: -104.721418
where:
bonds (distance) C4'-P energy: -30.364
bonds (distance) P-C4' energy: -33.070
flat angles C4'-P-C4' energy: -25.700
flat angles P-C4'-P energy: -13.167
tors. eta vs tors. theta energy: -2.420
Dist. restrs. and SS energy: 20.780 (S_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: 377
Temperature: 1.300000
Total energy: -156.987298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.987298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.978982 (E_RNA)
where:
Base-Base interactions energy: -58.472
where: short stacking energy: -57.075
Base-Backbone interact. energy: 0.145
local terms energy: -108.651884
where:
bonds (distance) C4'-P energy: -32.880
bonds (distance) P-C4' energy: -34.287
flat angles C4'-P-C4' energy: -22.327
flat angles P-C4'-P energy: -10.579
tors. eta vs tors. theta energy: -8.579
Dist. restrs. and SS energy: 9.992 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 377
Temperature: 1.350000
Total energy: -134.699065 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.699065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.890737 (E_RNA)
where:
Base-Base interactions energy: -36.665
where: short stacking energy: -26.532
Base-Backbone interact. energy: -0.255
local terms energy: -106.971137
where:
bonds (distance) C4'-P energy: -36.231
bonds (distance) P-C4' energy: -27.109
flat angles C4'-P-C4' energy: -24.945
flat angles P-C4'-P energy: -21.849
tors. eta vs tors. theta energy: 3.163
Dist. restrs. and SS energy: 9.192 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 378
Temperature: 0.900000
Total energy: -520.490984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.490984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.480427 (E_RNA)
where:
Base-Base interactions energy: -359.760
where: short stacking energy: -160.824
Base-Backbone interact. energy: 0.563
local terms energy: -172.283645
where:
bonds (distance) C4'-P energy: -34.201
bonds (distance) P-C4' energy: -34.272
flat angles C4'-P-C4' energy: -36.477
flat angles P-C4'-P energy: -20.723
tors. eta vs tors. theta energy: -46.611
Dist. restrs. and SS energy: 10.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 378
Temperature: 0.950000
Total energy: -529.044176 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.044176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.196196 (E_RNA)
where:
Base-Base interactions energy: -375.124
where: short stacking energy: -143.986
Base-Backbone interact. energy: -1.226
local terms energy: -166.846823
where:
bonds (distance) C4'-P energy: -31.315
bonds (distance) P-C4' energy: -34.413
flat angles C4'-P-C4' energy: -34.350
flat angles P-C4'-P energy: -20.531
tors. eta vs tors. theta energy: -46.238
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: 3, replica: 10
=====================================
Write number: 378
Temperature: 1.000000
Total energy: -485.446752 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.446752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.362542 (E_RNA)
where:
Base-Base interactions energy: -350.518
where: short stacking energy: -131.282
Base-Backbone interact. energy: 1.261
local terms energy: -151.106046
where:
bonds (distance) C4'-P energy: -25.872
bonds (distance) P-C4' energy: -33.530
flat angles C4'-P-C4' energy: -36.751
flat angles P-C4'-P energy: -18.006
tors. eta vs tors. theta energy: -36.947
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: 4, replica: 3
=====================================
Write number: 378
Temperature: 1.050000
Total energy: -451.120405 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.120405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.755531 (E_RNA)
where:
Base-Base interactions energy: -297.531
where: short stacking energy: -123.697
Base-Backbone interact. energy: -1.178
local terms energy: -159.046598
where:
bonds (distance) C4'-P energy: -35.974
bonds (distance) P-C4' energy: -33.152
flat angles C4'-P-C4' energy: -32.559
flat angles P-C4'-P energy: -19.250
tors. eta vs tors. theta energy: -38.111
Dist. restrs. and SS energy: 6.635 (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: 8
=====================================
Write number: 378
Temperature: 1.100000
Total energy: -427.485787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.485787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -446.091046 (E_RNA)
where:
Base-Base interactions energy: -296.466
where: short stacking energy: -110.447
Base-Backbone interact. energy: -1.334
local terms energy: -148.291304
where:
bonds (distance) C4'-P energy: -29.472
bonds (distance) P-C4' energy: -32.307
flat angles C4'-P-C4' energy: -33.247
flat angles P-C4'-P energy: -19.310
tors. eta vs tors. theta energy: -33.957
Dist. restrs. and SS energy: 18.605 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 378
Temperature: 1.150000
Total energy: -420.019041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.019041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.862897 (E_RNA)
where:
Base-Base interactions energy: -287.985
where: short stacking energy: -110.491
Base-Backbone interact. energy: -0.386
local terms energy: -141.491463
where:
bonds (distance) C4'-P energy: -20.745
bonds (distance) P-C4' energy: -33.695
flat angles C4'-P-C4' energy: -24.532
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -37.422
Dist. restrs. and SS energy: 9.844 (S_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: 378
Temperature: 1.200000
Total energy: -335.195358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -335.195358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.847013 (E_RNA)
where:
Base-Base interactions energy: -211.722
where: short stacking energy: -103.288
Base-Backbone interact. energy: -0.251
local terms energy: -130.873962
where:
bonds (distance) C4'-P energy: -32.524
bonds (distance) P-C4' energy: -29.467
flat angles C4'-P-C4' energy: -25.165
flat angles P-C4'-P energy: -15.145
tors. eta vs tors. theta energy: -28.573
Dist. restrs. and SS energy: 7.652 (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: 2
=====================================
Write number: 378
Temperature: 1.250000
Total energy: -216.662308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -216.662308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.087979 (E_RNA)
where:
Base-Base interactions energy: -124.765
where: short stacking energy: -61.630
Base-Backbone interact. energy: -1.049
local terms energy: -111.273677
where:
bonds (distance) C4'-P energy: -27.536
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -34.063
flat angles P-C4'-P energy: -12.394
tors. eta vs tors. theta energy: -3.850
Dist. restrs. and SS energy: 20.426 (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: 378
Temperature: 1.300000
Total energy: -145.009927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.009927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.222150 (E_RNA)
where:
Base-Base interactions energy: -62.899
where: short stacking energy: -36.300
Base-Backbone interact. energy: 0.285
local terms energy: -94.781156
where:
bonds (distance) C4'-P energy: -27.054
bonds (distance) P-C4' energy: -36.093
flat angles C4'-P-C4' energy: -23.414
flat angles P-C4'-P energy: -14.725
tors. eta vs tors. theta energy: 6.505
Dist. restrs. and SS energy: 12.212 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 378
Temperature: 1.350000
Total energy: -141.672227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.672227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.147386 (E_RNA)
where:
Base-Base interactions energy: -68.052
where: short stacking energy: -51.110
Base-Backbone interact. energy: -0.757
local terms energy: -84.337962
where:
bonds (distance) C4'-P energy: -30.045
bonds (distance) P-C4' energy: -30.624
flat angles C4'-P-C4' energy: -14.388
flat angles P-C4'-P energy: -9.073
tors. eta vs tors. theta energy: -0.208
Dist. restrs. and SS energy: 11.475 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 379
Temperature: 0.900000
Total energy: -532.491284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.491284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.041493 (E_RNA)
where:
Base-Base interactions energy: -368.143
where: short stacking energy: -153.246
Base-Backbone interact. energy: -1.746
local terms energy: -172.152606
where:
bonds (distance) C4'-P energy: -37.067
bonds (distance) P-C4' energy: -30.768
flat angles C4'-P-C4' energy: -34.008
flat angles P-C4'-P energy: -23.676
tors. eta vs tors. theta energy: -46.634
Dist. restrs. and SS energy: 9.550 (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: 4
=====================================
Write number: 379
Temperature: 0.950000
Total energy: -519.403823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.403823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.843483 (E_RNA)
where:
Base-Base interactions energy: -369.065
where: short stacking energy: -139.575
Base-Backbone interact. energy: -1.681
local terms energy: -162.097530
where:
bonds (distance) C4'-P energy: -24.927
bonds (distance) P-C4' energy: -30.806
flat angles C4'-P-C4' energy: -35.786
flat angles P-C4'-P energy: -25.190
tors. eta vs tors. theta energy: -45.388
Dist. restrs. and SS energy: 13.440 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 379
Temperature: 1.000000
Total energy: -475.151679 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.151679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.186069 (E_RNA)
where:
Base-Base interactions energy: -336.298
where: short stacking energy: -131.550
Base-Backbone interact. energy: -0.810
local terms energy: -153.077909
where:
bonds (distance) C4'-P energy: -35.640
bonds (distance) P-C4' energy: -33.590
flat angles C4'-P-C4' energy: -31.203
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -32.746
Dist. restrs. and SS energy: 15.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 379
Temperature: 1.050000
Total energy: -426.696653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.696653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.792128 (E_RNA)
where:
Base-Base interactions energy: -268.993
where: short stacking energy: -113.714
Base-Backbone interact. energy: -1.024
local terms energy: -163.775658
where:
bonds (distance) C4'-P energy: -32.748
bonds (distance) P-C4' energy: -33.437
flat angles C4'-P-C4' energy: -34.775
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -38.690
Dist. restrs. and SS energy: 7.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 379
Temperature: 1.100000
Total energy: -424.611204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.611204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.805761 (E_RNA)
where:
Base-Base interactions energy: -292.830
where: short stacking energy: -115.380
Base-Backbone interact. energy: -0.849
local terms energy: -149.125920
where:
bonds (distance) C4'-P energy: -34.035
bonds (distance) P-C4' energy: -33.737
flat angles C4'-P-C4' energy: -31.747
flat angles P-C4'-P energy: -20.176
tors. eta vs tors. theta energy: -29.432
Dist. restrs. and SS energy: 18.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 1
=====================================
Write number: 379
Temperature: 1.150000
Total energy: -411.891500 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.891500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.392411 (E_RNA)
where:
Base-Base interactions energy: -277.776
where: short stacking energy: -121.971
Base-Backbone interact. energy: -0.599
local terms energy: -144.018121
where:
bonds (distance) C4'-P energy: -21.729
bonds (distance) P-C4' energy: -29.912
flat angles C4'-P-C4' energy: -34.535
flat angles P-C4'-P energy: -22.755
tors. eta vs tors. theta energy: -35.088
Dist. restrs. and SS energy: 10.501 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 379
Temperature: 1.200000
Total energy: -365.065542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.065542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.578084 (E_RNA)
where:
Base-Base interactions energy: -254.189
where: short stacking energy: -108.877
Base-Backbone interact. energy: -1.315
local terms energy: -122.074427
where:
bonds (distance) C4'-P energy: -32.955
bonds (distance) P-C4' energy: -28.947
flat angles C4'-P-C4' energy: -22.735
flat angles P-C4'-P energy: -15.967
tors. eta vs tors. theta energy: -21.471
Dist. restrs. and SS energy: 12.513 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 379
Temperature: 1.250000
Total energy: -220.433347 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.433347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -231.280087 (E_RNA)
where:
Base-Base interactions energy: -133.553
where: short stacking energy: -60.870
Base-Backbone interact. energy: -0.998
local terms energy: -96.728153
where:
bonds (distance) C4'-P energy: -21.988
bonds (distance) P-C4' energy: -34.604
flat angles C4'-P-C4' energy: -24.059
flat angles P-C4'-P energy: -13.520
tors. eta vs tors. theta energy: -2.557
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: 9, replica: 6
=====================================
Write number: 379
Temperature: 1.300000
Total energy: -148.905350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.905350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.477808 (E_RNA)
where:
Base-Base interactions energy: -69.240
where: short stacking energy: -43.556
Base-Backbone interact. energy: 1.855
local terms energy: -102.592876
where:
bonds (distance) C4'-P energy: -31.851
bonds (distance) P-C4' energy: -27.483
flat angles C4'-P-C4' energy: -19.807
flat angles P-C4'-P energy: -17.144
tors. eta vs tors. theta energy: -6.309
Dist. restrs. and SS energy: 19.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.500 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 379
Temperature: 1.350000
Total energy: -151.704283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.704283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.737240 (E_RNA)
where:
Base-Base interactions energy: -76.801
where: short stacking energy: -29.183
Base-Backbone interact. energy: -2.637
local terms energy: -80.299081
where:
bonds (distance) C4'-P energy: -22.145
bonds (distance) P-C4' energy: -30.164
flat angles C4'-P-C4' energy: -25.146
flat angles P-C4'-P energy: -11.601
tors. eta vs tors. theta energy: 8.756
Dist. restrs. and SS energy: 8.033 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 380
Temperature: 0.900000
Total energy: -510.752018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.752018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.816408 (E_RNA)
where:
Base-Base interactions energy: -358.048
where: short stacking energy: -140.662
Base-Backbone interact. energy: -0.854
local terms energy: -163.914626
where:
bonds (distance) C4'-P energy: -28.316
bonds (distance) P-C4' energy: -32.780
flat angles C4'-P-C4' energy: -34.327
flat angles P-C4'-P energy: -22.536
tors. eta vs tors. theta energy: -45.955
Dist. restrs. and SS energy: 12.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 380
Temperature: 0.950000
Total energy: -517.321105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.321105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.477582 (E_RNA)
where:
Base-Base interactions energy: -376.396
where: short stacking energy: -146.268
Base-Backbone interact. energy: -0.349
local terms energy: -153.732100
where:
bonds (distance) C4'-P energy: -29.152
bonds (distance) P-C4' energy: -35.284
flat angles C4'-P-C4' energy: -30.881
flat angles P-C4'-P energy: -17.836
tors. eta vs tors. theta energy: -40.578
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: 3, replica: 10
=====================================
Write number: 380
Temperature: 1.000000
Total energy: -488.056992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.056992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.657489 (E_RNA)
where:
Base-Base interactions energy: -355.935
where: short stacking energy: -140.720
Base-Backbone interact. energy: -1.340
local terms energy: -149.383012
where:
bonds (distance) C4'-P energy: -23.713
bonds (distance) P-C4' energy: -34.622
flat angles C4'-P-C4' energy: -35.504
flat angles P-C4'-P energy: -21.512
tors. eta vs tors. theta energy: -34.031
Dist. restrs. and SS energy: 18.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 380
Temperature: 1.050000
Total energy: -442.768946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.768946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.233133 (E_RNA)
where:
Base-Base interactions energy: -302.628
where: short stacking energy: -116.937
Base-Backbone interact. energy: -0.699
local terms energy: -147.905920
where:
bonds (distance) C4'-P energy: -33.256
bonds (distance) P-C4' energy: -32.022
flat angles C4'-P-C4' energy: -33.640
flat angles P-C4'-P energy: -16.657
tors. eta vs tors. theta energy: -32.331
Dist. restrs. and SS energy: 8.464 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 380
Temperature: 1.100000
Total energy: -439.195504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -439.195504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.718475 (E_RNA)
where:
Base-Base interactions energy: -305.482
where: short stacking energy: -128.812
Base-Backbone interact. energy: -0.846
local terms energy: -147.389829
where:
bonds (distance) C4'-P energy: -31.410
bonds (distance) P-C4' energy: -25.957
flat angles C4'-P-C4' energy: -31.992
flat angles P-C4'-P energy: -24.770
tors. eta vs tors. theta energy: -33.262
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: 6, replica: 8
=====================================
Write number: 380
Temperature: 1.150000
Total energy: -385.687828 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.687828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.187718 (E_RNA)
where:
Base-Base interactions energy: -278.091
where: short stacking energy: -108.114
Base-Backbone interact. energy: -1.001
local terms energy: -126.095270
where:
bonds (distance) C4'-P energy: -24.668
bonds (distance) P-C4' energy: -23.370
flat angles C4'-P-C4' energy: -24.486
flat angles P-C4'-P energy: -21.656
tors. eta vs tors. theta energy: -31.915
Dist. restrs. and SS energy: 19.500 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 380
Temperature: 1.200000
Total energy: -336.930230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.930230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.871763 (E_RNA)
where:
Base-Base interactions energy: -240.420
where: short stacking energy: -92.986
Base-Backbone interact. energy: -0.892
local terms energy: -108.559772
where:
bonds (distance) C4'-P energy: -29.885
bonds (distance) P-C4' energy: -13.609
flat angles C4'-P-C4' energy: -25.418
flat angles P-C4'-P energy: -20.516
tors. eta vs tors. theta energy: -19.132
Dist. restrs. and SS energy: 12.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 380
Temperature: 1.250000
Total energy: -246.923676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.923676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.807975 (E_RNA)
where:
Base-Base interactions energy: -143.210
where: short stacking energy: -45.487
Base-Backbone interact. energy: -0.137
local terms energy: -114.460921
where:
bonds (distance) C4'-P energy: -26.612
bonds (distance) P-C4' energy: -34.483
flat angles C4'-P-C4' energy: -23.469
flat angles P-C4'-P energy: -19.649
tors. eta vs tors. theta energy: -10.249
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: 9, replica: 5
=====================================
Write number: 380
Temperature: 1.300000
Total energy: -141.186469 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.186469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.264231 (E_RNA)
where:
Base-Base interactions energy: -55.059
where: short stacking energy: -38.586
Base-Backbone interact. energy: 0.935
local terms energy: -94.140270
where:
bonds (distance) C4'-P energy: -25.448
bonds (distance) P-C4' energy: -31.958
flat angles C4'-P-C4' energy: -25.226
flat angles P-C4'-P energy: -10.274
tors. eta vs tors. theta energy: -1.234
Dist. restrs. and SS energy: 7.078 (S_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: -152.587895 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.587895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.271041 (E_RNA)
where:
Base-Base interactions energy: -77.512
where: short stacking energy: -60.895
Base-Backbone interact. energy: 0.286
local terms energy: -101.044780
where:
bonds (distance) C4'-P energy: -22.259
bonds (distance) P-C4' energy: -23.907
flat angles C4'-P-C4' energy: -29.646
flat angles P-C4'-P energy: -20.000
tors. eta vs tors. theta energy: -5.233
Dist. restrs. and SS energy: 25.683 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 381
Temperature: 0.900000
Total energy: -520.099549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.099549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.532660 (E_RNA)
where:
Base-Base interactions energy: -362.047
where: short stacking energy: -144.161
Base-Backbone interact. energy: -2.497
local terms energy: -166.988561
where:
bonds (distance) C4'-P energy: -36.240
bonds (distance) P-C4' energy: -35.768
flat angles C4'-P-C4' energy: -29.882
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -41.286
Dist. restrs. and SS energy: 11.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 381
Temperature: 0.950000
Total energy: -503.015054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.015054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.123871 (E_RNA)
where:
Base-Base interactions energy: -356.093
where: short stacking energy: -142.971
Base-Backbone interact. energy: -2.066
local terms energy: -156.965312
where:
bonds (distance) C4'-P energy: -27.191
bonds (distance) P-C4' energy: -34.999
flat angles C4'-P-C4' energy: -32.326
flat angles P-C4'-P energy: -21.370
tors. eta vs tors. theta energy: -41.080
Dist. restrs. and SS energy: 12.109 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 381
Temperature: 1.000000
Total energy: -474.520572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.520572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.490978 (E_RNA)
where:
Base-Base interactions energy: -342.194
where: short stacking energy: -128.459
Base-Backbone interact. energy: -0.868
local terms energy: -150.428791
where:
bonds (distance) C4'-P energy: -24.832
bonds (distance) P-C4' energy: -25.635
flat angles C4'-P-C4' energy: -36.626
flat angles P-C4'-P energy: -26.525
tors. eta vs tors. theta energy: -36.811
Dist. restrs. and SS energy: 18.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 381
Temperature: 1.050000
Total energy: -449.221421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.221421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.624923 (E_RNA)
where:
Base-Base interactions energy: -316.370
where: short stacking energy: -120.706
Base-Backbone interact. energy: -2.232
local terms energy: -145.023275
where:
bonds (distance) C4'-P energy: -24.413
bonds (distance) P-C4' energy: -35.595
flat angles C4'-P-C4' energy: -25.587
flat angles P-C4'-P energy: -23.404
tors. eta vs tors. theta energy: -36.024
Dist. restrs. and SS energy: 14.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 381
Temperature: 1.100000
Total energy: -422.877759 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.877759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.780970 (E_RNA)
where:
Base-Base interactions energy: -274.741
where: short stacking energy: -113.863
Base-Backbone interact. energy: -1.868
local terms energy: -154.172238
where:
bonds (distance) C4'-P energy: -28.120
bonds (distance) P-C4' energy: -28.942
flat angles C4'-P-C4' energy: -37.322
flat angles P-C4'-P energy: -25.792
tors. eta vs tors. theta energy: -33.997
Dist. restrs. and SS energy: 7.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 381
Temperature: 1.150000
Total energy: -368.590865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.590865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.442854 (E_RNA)
where:
Base-Base interactions energy: -244.652
where: short stacking energy: -85.577
Base-Backbone interact. energy: 0.521
local terms energy: -130.311081
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -33.583
flat angles C4'-P-C4' energy: -23.913
flat angles P-C4'-P energy: -20.411
tors. eta vs tors. theta energy: -25.993
Dist. restrs. and SS energy: 5.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 381
Temperature: 1.200000
Total energy: -365.772869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.772869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -392.618969 (E_RNA)
where:
Base-Base interactions energy: -254.725
where: short stacking energy: -98.017
Base-Backbone interact. energy: -0.008
local terms energy: -137.885807
where:
bonds (distance) C4'-P energy: -30.075
bonds (distance) P-C4' energy: -33.863
flat angles C4'-P-C4' energy: -30.391
flat angles P-C4'-P energy: -21.853
tors. eta vs tors. theta energy: -21.704
Dist. restrs. and SS energy: 26.846 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 381
Temperature: 1.250000
Total energy: -232.907929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.907929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.689248 (E_RNA)
where:
Base-Base interactions energy: -128.665
where: short stacking energy: -59.581
Base-Backbone interact. energy: -0.723
local terms energy: -116.301131
where:
bonds (distance) C4'-P energy: -29.997
bonds (distance) P-C4' energy: -33.332
flat angles C4'-P-C4' energy: -22.037
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -14.084
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: 9, replica: 5
=====================================
Write number: 381
Temperature: 1.300000
Total energy: -140.087942 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.087942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.480359 (E_RNA)
where:
Base-Base interactions energy: -44.196
where: short stacking energy: -16.368
Base-Backbone interact. energy: -1.043
local terms energy: -107.241283
where:
bonds (distance) C4'-P energy: -37.750
bonds (distance) P-C4' energy: -28.692
flat angles C4'-P-C4' energy: -28.958
flat angles P-C4'-P energy: -21.276
tors. eta vs tors. theta energy: 9.435
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: 10, replica: 6
=====================================
Write number: 381
Temperature: 1.350000
Total energy: -155.619062 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.619062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.964157 (E_RNA)
where:
Base-Base interactions energy: -67.550
where: short stacking energy: -43.575
Base-Backbone interact. energy: 1.729
local terms energy: -99.143158
where:
bonds (distance) C4'-P energy: -32.065
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -23.859
flat angles P-C4'-P energy: -16.206
tors. eta vs tors. theta energy: 2.938
Dist. restrs. and SS energy: 9.345 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 382
Temperature: 0.900000
Total energy: -520.472346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.472346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.835861 (E_RNA)
where:
Base-Base interactions energy: -378.893
where: short stacking energy: -153.458
Base-Backbone interact. energy: -0.751
local terms energy: -151.191862
where:
bonds (distance) C4'-P energy: -30.010
bonds (distance) P-C4' energy: -18.701
flat angles C4'-P-C4' energy: -32.730
flat angles P-C4'-P energy: -22.506
tors. eta vs tors. theta energy: -47.245
Dist. restrs. and SS energy: 10.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 382
Temperature: 0.950000
Total energy: -515.692490 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.692490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.493227 (E_RNA)
where:
Base-Base interactions energy: -363.998
where: short stacking energy: -142.440
Base-Backbone interact. energy: -1.384
local terms energy: -163.111190
where:
bonds (distance) C4'-P energy: -26.590
bonds (distance) P-C4' energy: -35.461
flat angles C4'-P-C4' energy: -37.700
flat angles P-C4'-P energy: -20.973
tors. eta vs tors. theta energy: -42.386
Dist. restrs. and SS energy: 12.801 (S_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: 382
Temperature: 1.000000
Total energy: -474.618212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.618212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.301102 (E_RNA)
where:
Base-Base interactions energy: -343.505
where: short stacking energy: -121.061
Base-Backbone interact. energy: 1.108
local terms energy: -143.904023
where:
bonds (distance) C4'-P energy: -26.855
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -31.363
flat angles P-C4'-P energy: -18.571
tors. eta vs tors. theta energy: -36.946
Dist. restrs. and SS energy: 11.683 (S_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: 382
Temperature: 1.050000
Total energy: -461.860535 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.860535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.490607 (E_RNA)
where:
Base-Base interactions energy: -327.405
where: short stacking energy: -141.456
Base-Backbone interact. energy: -1.566
local terms energy: -146.519403
where:
bonds (distance) C4'-P energy: -17.518
bonds (distance) P-C4' energy: -34.548
flat angles C4'-P-C4' energy: -31.964
flat angles P-C4'-P energy: -21.842
tors. eta vs tors. theta energy: -40.647
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: 5, replica: 3
=====================================
Write number: 382
Temperature: 1.100000
Total energy: -421.931924 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -421.931924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.494869 (E_RNA)
where:
Base-Base interactions energy: -286.933
where: short stacking energy: -113.697
Base-Backbone interact. energy: -0.756
local terms energy: -139.805593
where:
bonds (distance) C4'-P energy: -34.725
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -29.402
flat angles P-C4'-P energy: -16.283
tors. eta vs tors. theta energy: -30.919
Dist. restrs. and SS energy: 5.563 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 382
Temperature: 1.150000
Total energy: -361.223798 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -361.223798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.759733 (E_RNA)
where:
Base-Base interactions energy: -220.723
where: short stacking energy: -85.151
Base-Backbone interact. energy: -0.672
local terms energy: -151.364766
where:
bonds (distance) C4'-P energy: -41.044
bonds (distance) P-C4' energy: -33.670
flat angles C4'-P-C4' energy: -31.861
flat angles P-C4'-P energy: -18.321
tors. eta vs tors. theta energy: -26.469
Dist. restrs. and SS energy: 11.536 (S_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: 382
Temperature: 1.200000
Total energy: -345.920412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -345.920412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -368.334100 (E_RNA)
where:
Base-Base interactions energy: -242.420
where: short stacking energy: -110.274
Base-Backbone interact. energy: -0.446
local terms energy: -125.468374
where:
bonds (distance) C4'-P energy: -26.764
bonds (distance) P-C4' energy: -23.947
flat angles C4'-P-C4' energy: -31.389
flat angles P-C4'-P energy: -18.136
tors. eta vs tors. theta energy: -25.232
Dist. restrs. and SS energy: 22.414 (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: 2
=====================================
Write number: 382
Temperature: 1.250000
Total energy: -238.802432 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.802432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.367518 (E_RNA)
where:
Base-Base interactions energy: -148.576
where: short stacking energy: -85.276
Base-Backbone interact. energy: 0.204
local terms energy: -110.994852
where:
bonds (distance) C4'-P energy: -21.103
bonds (distance) P-C4' energy: -32.240
flat angles C4'-P-C4' energy: -24.087
flat angles P-C4'-P energy: -15.009
tors. eta vs tors. theta energy: -18.555
Dist. restrs. and SS energy: 20.565 (S_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: 382
Temperature: 1.300000
Total energy: -165.473542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.473542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.601068 (E_RNA)
where:
Base-Base interactions energy: -69.681
where: short stacking energy: -43.343
Base-Backbone interact. energy: 1.409
local terms energy: -114.435223
where:
bonds (distance) C4'-P energy: -31.102
bonds (distance) P-C4' energy: -38.154
flat angles C4'-P-C4' energy: -21.450
flat angles P-C4'-P energy: -20.892
tors. eta vs tors. theta energy: -2.838
Dist. restrs. and SS energy: 15.128 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 382
Temperature: 1.350000
Total energy: -138.192831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.192831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.425471 (E_RNA)
where:
Base-Base interactions energy: -52.369
where: short stacking energy: -33.568
Base-Backbone interact. energy: 1.974
local terms energy: -104.030579
where:
bonds (distance) C4'-P energy: -25.797
bonds (distance) P-C4' energy: -33.273
flat angles C4'-P-C4' energy: -29.994
flat angles P-C4'-P energy: -17.539
tors. eta vs tors. theta energy: 2.573
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 383
Temperature: 0.900000
Total energy: -506.540465 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.540465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.620125 (E_RNA)
where:
Base-Base interactions energy: -356.070
where: short stacking energy: -138.979
Base-Backbone interact. energy: -0.471
local terms energy: -159.078975
where:
bonds (distance) C4'-P energy: -26.869
bonds (distance) P-C4' energy: -36.840
flat angles C4'-P-C4' energy: -36.433
flat angles P-C4'-P energy: -22.523
tors. eta vs tors. theta energy: -36.414
Dist. restrs. and SS energy: 9.080 (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: 10
=====================================
Write number: 383
Temperature: 0.950000
Total energy: -486.753568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.753568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.632095 (E_RNA)
where:
Base-Base interactions energy: -345.388
where: short stacking energy: -127.524
Base-Backbone interact. energy: -0.526
local terms energy: -152.718107
where:
bonds (distance) C4'-P energy: -22.619
bonds (distance) P-C4' energy: -35.884
flat angles C4'-P-C4' energy: -32.074
flat angles P-C4'-P energy: -27.336
tors. eta vs tors. theta energy: -34.806
Dist. restrs. and SS energy: 11.879 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 383
Temperature: 1.000000
Total energy: -504.366151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.366151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.877559 (E_RNA)
where:
Base-Base interactions energy: -366.881
where: short stacking energy: -128.683
Base-Backbone interact. energy: -0.715
local terms energy: -150.281496
where:
bonds (distance) C4'-P energy: -32.136
bonds (distance) P-C4' energy: -25.834
flat angles C4'-P-C4' energy: -29.535
flat angles P-C4'-P energy: -23.265
tors. eta vs tors. theta energy: -39.511
Dist. restrs. and SS energy: 13.511 (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: 1
=====================================
Write number: 383
Temperature: 1.050000
Total energy: -489.636429 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.636429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.607926 (E_RNA)
where:
Base-Base interactions energy: -341.858
where: short stacking energy: -139.566
Base-Backbone interact. energy: -1.309
local terms energy: -158.440432
where:
bonds (distance) C4'-P energy: -28.792
bonds (distance) P-C4' energy: -31.478
flat angles C4'-P-C4' energy: -32.066
flat angles P-C4'-P energy: -23.546
tors. eta vs tors. theta energy: -42.558
Dist. restrs. and SS energy: 11.971 (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: 3
=====================================
Write number: 383
Temperature: 1.100000
Total energy: -408.139923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.139923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.554442 (E_RNA)
where:
Base-Base interactions energy: -276.130
where: short stacking energy: -107.825
Base-Backbone interact. energy: 0.577
local terms energy: -140.001992
where:
bonds (distance) C4'-P energy: -34.926
bonds (distance) P-C4' energy: -31.801
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -11.579
tors. eta vs tors. theta energy: -34.706
Dist. restrs. and SS energy: 7.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 383
Temperature: 1.150000
Total energy: -365.117086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.117086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.570717 (E_RNA)
where:
Base-Base interactions energy: -263.619
where: short stacking energy: -108.934
Base-Backbone interact. energy: -1.319
local terms energy: -131.632291
where:
bonds (distance) C4'-P energy: -28.314
bonds (distance) P-C4' energy: -33.430
flat angles C4'-P-C4' energy: -25.108
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -24.956
Dist. restrs. and SS energy: 31.454 (S_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: -346.355511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.355511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -351.976158 (E_RNA)
where:
Base-Base interactions energy: -214.860
where: short stacking energy: -102.516
Base-Backbone interact. energy: -1.075
local terms energy: -136.041966
where:
bonds (distance) C4'-P energy: -28.785
bonds (distance) P-C4' energy: -33.887
flat angles C4'-P-C4' energy: -24.709
flat angles P-C4'-P energy: -18.835
tors. eta vs tors. theta energy: -29.826
Dist. restrs. and SS energy: 5.621 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 383
Temperature: 1.250000
Total energy: -224.822189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.822189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.771963 (E_RNA)
where:
Base-Base interactions energy: -127.039
where: short stacking energy: -72.767
Base-Backbone interact. energy: -0.313
local terms energy: -110.420497
where:
bonds (distance) C4'-P energy: -26.132
bonds (distance) P-C4' energy: -25.979
flat angles C4'-P-C4' energy: -25.098
flat angles P-C4'-P energy: -15.595
tors. eta vs tors. theta energy: -17.617
Dist. restrs. and SS energy: 12.950 (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: 383
Temperature: 1.300000
Total energy: -177.935375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.935375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.816853 (E_RNA)
where:
Base-Base interactions energy: -66.782
where: short stacking energy: -46.547
Base-Backbone interact. energy: -0.863
local terms energy: -119.171981
where:
bonds (distance) C4'-P energy: -26.875
bonds (distance) P-C4' energy: -32.566
flat angles C4'-P-C4' energy: -29.201
flat angles P-C4'-P energy: -23.213
tors. eta vs tors. theta energy: -7.317
Dist. restrs. and SS energy: 8.881 (S_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: 383
Temperature: 1.350000
Total energy: -164.310353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.310353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.510447 (E_RNA)
where:
Base-Base interactions energy: -88.639
where: short stacking energy: -47.522
Base-Backbone interact. energy: 0.496
local terms energy: -96.076307
where:
bonds (distance) C4'-P energy: -25.516
bonds (distance) P-C4' energy: -28.052
flat angles C4'-P-C4' energy: -30.680
flat angles P-C4'-P energy: -8.890
tors. eta vs tors. theta energy: -2.937
Dist. restrs. and SS energy: 19.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 384
Temperature: 0.900000
Total energy: -505.944472 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.944472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.002282 (E_RNA)
where:
Base-Base interactions energy: -358.696
where: short stacking energy: -140.989
Base-Backbone interact. energy: -0.573
local terms energy: -157.733380
where:
bonds (distance) C4'-P energy: -35.122
bonds (distance) P-C4' energy: -30.457
flat angles C4'-P-C4' energy: -37.409
flat angles P-C4'-P energy: -24.866
tors. eta vs tors. theta energy: -29.879
Dist. restrs. and SS energy: 11.058 (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: 9
=====================================
Write number: 384
Temperature: 0.950000
Total energy: -513.095000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.095000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.814799 (E_RNA)
where:
Base-Base interactions energy: -351.042
where: short stacking energy: -150.235
Base-Backbone interact. energy: -0.602
local terms energy: -174.175378
where:
bonds (distance) C4'-P energy: -30.223
bonds (distance) P-C4' energy: -33.524
flat angles C4'-P-C4' energy: -38.549
flat angles P-C4'-P energy: -25.689
tors. eta vs tors. theta energy: -46.191
Dist. restrs. and SS energy: 8.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.005 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 384
Temperature: 1.000000
Total energy: -489.511962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.511962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.373058 (E_RNA)
where:
Base-Base interactions energy: -336.160
where: short stacking energy: -147.910
Base-Backbone interact. energy: -1.803
local terms energy: -163.409876
where:
bonds (distance) C4'-P energy: -25.019
bonds (distance) P-C4' energy: -34.885
flat angles C4'-P-C4' energy: -32.673
flat angles P-C4'-P energy: -27.300
tors. eta vs tors. theta energy: -43.534
Dist. restrs. and SS energy: 11.861 (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: 4
=====================================
Write number: 384
Temperature: 1.050000
Total energy: -471.976297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.976297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.991852 (E_RNA)
where:
Base-Base interactions energy: -324.642
where: short stacking energy: -139.238
Base-Backbone interact. energy: -1.790
local terms energy: -158.560524
where:
bonds (distance) C4'-P energy: -31.697
bonds (distance) P-C4' energy: -34.274
flat angles C4'-P-C4' energy: -30.441
flat angles P-C4'-P energy: -20.437
tors. eta vs tors. theta energy: -41.712
Dist. restrs. and SS energy: 13.016 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 384
Temperature: 1.100000
Total energy: -393.345407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.345407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.829043 (E_RNA)
where:
Base-Base interactions energy: -266.639
where: short stacking energy: -100.757
Base-Backbone interact. energy: -1.734
local terms energy: -145.455510
where:
bonds (distance) C4'-P energy: -27.307
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -37.331
flat angles P-C4'-P energy: -27.540
tors. eta vs tors. theta energy: -21.596
Dist. restrs. and SS energy: 20.484 (S_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: 384
Temperature: 1.150000
Total energy: -419.565923 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -419.565923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.228158 (E_RNA)
where:
Base-Base interactions energy: -273.270
where: short stacking energy: -106.646
Base-Backbone interact. energy: -1.010
local terms energy: -153.947914
where:
bonds (distance) C4'-P energy: -30.530
bonds (distance) P-C4' energy: -31.667
flat angles C4'-P-C4' energy: -37.040
flat angles P-C4'-P energy: -25.030
tors. eta vs tors. theta energy: -29.682
Dist. restrs. and SS energy: 8.662 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 384
Temperature: 1.200000
Total energy: -299.123510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.188286 (E_RNA)
where:
Base-Base interactions energy: -194.293
where: short stacking energy: -99.933
Base-Backbone interact. energy: -0.398
local terms energy: -112.497959
where:
bonds (distance) C4'-P energy: -21.801
bonds (distance) P-C4' energy: -29.510
flat angles C4'-P-C4' energy: -29.114
flat angles P-C4'-P energy: -16.234
tors. eta vs tors. theta energy: -15.838
Dist. restrs. and SS energy: 8.065 (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: 2
=====================================
Write number: 384
Temperature: 1.250000
Total energy: -194.116874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.116874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.648523 (E_RNA)
where:
Base-Base interactions energy: -95.004
where: short stacking energy: -61.781
Base-Backbone interact. energy: 3.468
local terms energy: -121.112802
where:
bonds (distance) C4'-P energy: -30.566
bonds (distance) P-C4' energy: -25.347
flat angles C4'-P-C4' energy: -35.467
flat angles P-C4'-P energy: -17.157
tors. eta vs tors. theta energy: -12.575
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: 9, replica: 5
=====================================
Write number: 384
Temperature: 1.300000
Total energy: -141.459198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.459198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.176066 (E_RNA)
where:
Base-Base interactions energy: -51.184
where: short stacking energy: -26.217
Base-Backbone interact. energy: 0.531
local terms energy: -103.523003
where:
bonds (distance) C4'-P energy: -29.881
bonds (distance) P-C4' energy: -32.036
flat angles C4'-P-C4' energy: -26.888
flat angles P-C4'-P energy: -20.855
tors. eta vs tors. theta energy: 6.138
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: 10, replica: 6
=====================================
Write number: 384
Temperature: 1.350000
Total energy: -155.521883 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.521883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.360458 (E_RNA)
where:
Base-Base interactions energy: -71.864
where: short stacking energy: -47.587
Base-Backbone interact. energy: -0.988
local terms energy: -96.509057
where:
bonds (distance) C4'-P energy: -29.744
bonds (distance) P-C4' energy: -27.339
flat angles C4'-P-C4' energy: -23.706
flat angles P-C4'-P energy: -15.033
tors. eta vs tors. theta energy: -0.686
Dist. restrs. and SS energy: 13.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 385
Temperature: 0.900000
Total energy: -508.213532 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.213532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.133289 (E_RNA)
where:
Base-Base interactions energy: -361.844
where: short stacking energy: -141.778
Base-Backbone interact. energy: -1.426
local terms energy: -155.863354
where:
bonds (distance) C4'-P energy: -33.384
bonds (distance) P-C4' energy: -29.104
flat angles C4'-P-C4' energy: -41.090
flat angles P-C4'-P energy: -15.084
tors. eta vs tors. theta energy: -37.202
Dist. restrs. and SS energy: 10.920 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 385
Temperature: 0.950000
Total energy: -510.701743 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.701743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.130946 (E_RNA)
where:
Base-Base interactions energy: -366.820
where: short stacking energy: -138.542
Base-Backbone interact. energy: -2.691
local terms energy: -154.619886
where:
bonds (distance) C4'-P energy: -29.424
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -30.319
flat angles P-C4'-P energy: -18.389
tors. eta vs tors. theta energy: -41.640
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: 3, replica: 9
=====================================
Write number: 385
Temperature: 1.000000
Total energy: -509.265568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.265568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.997370 (E_RNA)
where:
Base-Base interactions energy: -370.425
where: short stacking energy: -142.212
Base-Backbone interact. energy: -1.626
local terms energy: -150.946298
where:
bonds (distance) C4'-P energy: -33.838
bonds (distance) P-C4' energy: -28.802
flat angles C4'-P-C4' energy: -28.211
flat angles P-C4'-P energy: -14.622
tors. eta vs tors. theta energy: -45.473
Dist. restrs. and SS energy: 13.732 (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: 4
=====================================
Write number: 385
Temperature: 1.050000
Total energy: -451.024317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.024317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.995857 (E_RNA)
where:
Base-Base interactions energy: -313.989
where: short stacking energy: -121.898
Base-Backbone interact. energy: -1.201
local terms energy: -147.805784
where:
bonds (distance) C4'-P energy: -28.475
bonds (distance) P-C4' energy: -32.701
flat angles C4'-P-C4' energy: -32.858
flat angles P-C4'-P energy: -17.302
tors. eta vs tors. theta energy: -36.469
Dist. restrs. and SS energy: 11.972 (S_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: 385
Temperature: 1.100000
Total energy: -376.933296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.933296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.476710 (E_RNA)
where:
Base-Base interactions energy: -279.747
where: short stacking energy: -118.441
Base-Backbone interact. energy: 0.567
local terms energy: -118.296548
where:
bonds (distance) C4'-P energy: -20.121
bonds (distance) P-C4' energy: -24.428
flat angles C4'-P-C4' energy: -36.198
flat angles P-C4'-P energy: -17.045
tors. eta vs tors. theta energy: -20.505
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: 6, replica: 3
=====================================
Write number: 385
Temperature: 1.150000
Total energy: -408.781990 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.781990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.288210 (E_RNA)
where:
Base-Base interactions energy: -277.802
where: short stacking energy: -115.821
Base-Backbone interact. energy: -0.461
local terms energy: -143.024555
where:
bonds (distance) C4'-P energy: -24.831
bonds (distance) P-C4' energy: -28.273
flat angles C4'-P-C4' energy: -37.070
flat angles P-C4'-P energy: -19.217
tors. eta vs tors. theta energy: -33.633
Dist. restrs. and SS energy: 12.506 (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: 385
Temperature: 1.200000
Total energy: -323.362001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.362001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.682316 (E_RNA)
where:
Base-Base interactions energy: -207.967
where: short stacking energy: -85.043
Base-Backbone interact. energy: -1.573
local terms energy: -127.142086
where:
bonds (distance) C4'-P energy: -26.990
bonds (distance) P-C4' energy: -30.008
flat angles C4'-P-C4' energy: -31.750
flat angles P-C4'-P energy: -17.613
tors. eta vs tors. theta energy: -20.782
Dist. restrs. and SS energy: 13.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 385
Temperature: 1.250000
Total energy: -168.328307 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.328307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.031847 (E_RNA)
where:
Base-Base interactions energy: -62.081
where: short stacking energy: -38.265
Base-Backbone interact. energy: 1.295
local terms energy: -120.245516
where:
bonds (distance) C4'-P energy: -36.194
bonds (distance) P-C4' energy: -32.825
flat angles C4'-P-C4' energy: -20.179
flat angles P-C4'-P energy: -26.695
tors. eta vs tors. theta energy: -4.353
Dist. restrs. and SS energy: 12.704 (S_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: 385
Temperature: 1.300000
Total energy: -188.701643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.701643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.544803 (E_RNA)
where:
Base-Base interactions energy: -94.011
where: short stacking energy: -48.791
Base-Backbone interact. energy: -1.181
local terms energy: -109.353392
where:
bonds (distance) C4'-P energy: -23.902
bonds (distance) P-C4' energy: -25.590
flat angles C4'-P-C4' energy: -32.500
flat angles P-C4'-P energy: -23.532
tors. eta vs tors. theta energy: -3.830
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: 10, replica: 6
=====================================
Write number: 385
Temperature: 1.350000
Total energy: -138.158371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.158371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.464482 (E_RNA)
where:
Base-Base interactions energy: -58.387
where: short stacking energy: -32.662
Base-Backbone interact. energy: -1.090
local terms energy: -87.986981
where:
bonds (distance) C4'-P energy: -23.616
bonds (distance) P-C4' energy: -31.241
flat angles C4'-P-C4' energy: -21.122
flat angles P-C4'-P energy: -18.489
tors. eta vs tors. theta energy: 6.481
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 386
Temperature: 0.900000
Total energy: -529.085409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.085409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.394153 (E_RNA)
where:
Base-Base interactions energy: -369.903
where: short stacking energy: -149.032
Base-Backbone interact. energy: -1.157
local terms energy: -171.334908
where:
bonds (distance) C4'-P energy: -34.507
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -38.380
flat angles P-C4'-P energy: -22.715
tors. eta vs tors. theta energy: -42.544
Dist. restrs. and SS energy: 13.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 386
Temperature: 0.950000
Total energy: -503.365201 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.365201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.097106 (E_RNA)
where:
Base-Base interactions energy: -368.223
where: short stacking energy: -126.837
Base-Backbone interact. energy: -2.123
local terms energy: -143.752084
where:
bonds (distance) C4'-P energy: -27.413
bonds (distance) P-C4' energy: -33.238
flat angles C4'-P-C4' energy: -33.496
flat angles P-C4'-P energy: -17.588
tors. eta vs tors. theta energy: -32.017
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: 3, replica: 9
=====================================
Write number: 386
Temperature: 1.000000
Total energy: -513.870934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -513.870934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.037465 (E_RNA)
where:
Base-Base interactions energy: -369.710
where: short stacking energy: -148.036
Base-Backbone interact. energy: -0.706
local terms energy: -152.621692
where:
bonds (distance) C4'-P energy: -25.487
bonds (distance) P-C4' energy: -25.158
flat angles C4'-P-C4' energy: -31.184
flat angles P-C4'-P energy: -24.040
tors. eta vs tors. theta energy: -46.753
Dist. restrs. and SS energy: 9.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 386
Temperature: 1.050000
Total energy: -474.697945 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.697945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.184240 (E_RNA)
where:
Base-Base interactions energy: -330.241
where: short stacking energy: -131.019
Base-Backbone interact. energy: -0.765
local terms energy: -159.178444
where:
bonds (distance) C4'-P energy: -31.390
bonds (distance) P-C4' energy: -33.062
flat angles C4'-P-C4' energy: -31.719
flat angles P-C4'-P energy: -23.259
tors. eta vs tors. theta energy: -39.749
Dist. restrs. and SS energy: 15.486 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 386
Temperature: 1.100000
Total energy: -392.888716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.888716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.049792 (E_RNA)
where:
Base-Base interactions energy: -258.714
where: short stacking energy: -104.117
Base-Backbone interact. energy: -0.426
local terms energy: -143.909849
where:
bonds (distance) C4'-P energy: -32.827
bonds (distance) P-C4' energy: -33.588
flat angles C4'-P-C4' energy: -30.107
flat angles P-C4'-P energy: -19.919
tors. eta vs tors. theta energy: -27.468
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: 6, replica: 8
=====================================
Write number: 386
Temperature: 1.150000
Total energy: -374.357995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.357995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.301629 (E_RNA)
where:
Base-Base interactions energy: -258.335
where: short stacking energy: -108.379
Base-Backbone interact. energy: -1.047
local terms energy: -137.920235
where:
bonds (distance) C4'-P energy: -35.330
bonds (distance) P-C4' energy: -33.911
flat angles C4'-P-C4' energy: -30.033
flat angles P-C4'-P energy: -14.631
tors. eta vs tors. theta energy: -24.014
Dist. restrs. and SS energy: 22.944 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 386
Temperature: 1.200000
Total energy: -290.475393 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.475393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -300.557218 (E_RNA)
where:
Base-Base interactions energy: -177.640
where: short stacking energy: -76.013
Base-Backbone interact. energy: -1.076
local terms energy: -121.841655
where:
bonds (distance) C4'-P energy: -30.655
bonds (distance) P-C4' energy: -34.432
flat angles C4'-P-C4' energy: -25.583
flat angles P-C4'-P energy: -20.085
tors. eta vs tors. theta energy: -11.087
Dist. restrs. and SS energy: 10.082 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 386
Temperature: 1.250000
Total energy: -166.426410 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.426410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.060117 (E_RNA)
where:
Base-Base interactions energy: -68.228
where: short stacking energy: -45.548
Base-Backbone interact. energy: -0.134
local terms energy: -107.698251
where:
bonds (distance) C4'-P energy: -30.774
bonds (distance) P-C4' energy: -34.667
flat angles C4'-P-C4' energy: -24.774
flat angles P-C4'-P energy: -14.909
tors. eta vs tors. theta energy: -2.573
Dist. restrs. and SS energy: 9.634 (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: 5
=====================================
Write number: 386
Temperature: 1.300000
Total energy: -226.238569 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -226.238569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.085245 (E_RNA)
where:
Base-Base interactions energy: -128.119
where: short stacking energy: -70.234
Base-Backbone interact. energy: -1.330
local terms energy: -112.636238
where:
bonds (distance) C4'-P energy: -21.383
bonds (distance) P-C4' energy: -37.245
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -19.428
tors. eta vs tors. theta energy: -2.759
Dist. restrs. and SS energy: 15.847 (S_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: 386
Temperature: 1.350000
Total energy: -120.645496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -120.645496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -130.836465 (E_RNA)
where:
Base-Base interactions energy: -34.103
where: short stacking energy: -33.914
Base-Backbone interact. energy: -1.862
local terms energy: -94.871630
where:
bonds (distance) C4'-P energy: -31.046
bonds (distance) P-C4' energy: -25.967
flat angles C4'-P-C4' energy: -26.770
flat angles P-C4'-P energy: -18.399
tors. eta vs tors. theta energy: 7.311
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 387
Temperature: 0.900000
Total energy: -527.390248 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.390248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.062103 (E_RNA)
where:
Base-Base interactions energy: -373.676
where: short stacking energy: -136.367
Base-Backbone interact. energy: -3.460
local terms energy: -161.926454
where:
bonds (distance) C4'-P energy: -30.205
bonds (distance) P-C4' energy: -31.125
flat angles C4'-P-C4' energy: -34.471
flat angles P-C4'-P energy: -24.037
tors. eta vs tors. theta energy: -42.088
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: 2, replica: 9
=====================================
Write number: 387
Temperature: 0.950000
Total energy: -514.020397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.020397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.497145 (E_RNA)
where:
Base-Base interactions energy: -359.787
where: short stacking energy: -148.784
Base-Backbone interact. energy: -1.444
local terms energy: -162.266482
where:
bonds (distance) C4'-P energy: -33.266
bonds (distance) P-C4' energy: -33.538
flat angles C4'-P-C4' energy: -32.474
flat angles P-C4'-P energy: -19.900
tors. eta vs tors. theta energy: -43.088
Dist. restrs. and SS energy: 9.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 387
Temperature: 1.000000
Total energy: -470.517854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.517854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.081671 (E_RNA)
where:
Base-Base interactions energy: -324.210
where: short stacking energy: -124.977
Base-Backbone interact. energy: -1.286
local terms energy: -155.585091
where:
bonds (distance) C4'-P energy: -26.441
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -37.936
flat angles P-C4'-P energy: -24.009
tors. eta vs tors. theta energy: -36.606
Dist. restrs. and SS energy: 10.564 (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: 4
=====================================
Write number: 387
Temperature: 1.050000
Total energy: -486.505628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.505628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.780514 (E_RNA)
where:
Base-Base interactions energy: -343.069
where: short stacking energy: -146.876
Base-Backbone interact. energy: 1.109
local terms energy: -158.820026
where:
bonds (distance) C4'-P energy: -32.956
bonds (distance) P-C4' energy: -24.049
flat angles C4'-P-C4' energy: -32.914
flat angles P-C4'-P energy: -26.919
tors. eta vs tors. theta energy: -41.981
Dist. restrs. and SS energy: 14.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 387
Temperature: 1.100000
Total energy: -414.344701 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.344701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.619939 (E_RNA)
where:
Base-Base interactions energy: -265.706
where: short stacking energy: -116.515
Base-Backbone interact. energy: -0.880
local terms energy: -157.033203
where:
bonds (distance) C4'-P energy: -33.209
bonds (distance) P-C4' energy: -34.764
flat angles C4'-P-C4' energy: -30.543
flat angles P-C4'-P energy: -20.003
tors. eta vs tors. theta energy: -38.514
Dist. restrs. and SS energy: 9.275 (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: 8
=====================================
Write number: 387
Temperature: 1.150000
Total energy: -382.287870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.287870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.574934 (E_RNA)
where:
Base-Base interactions energy: -281.008
where: short stacking energy: -122.833
Base-Backbone interact. energy: -1.146
local terms energy: -132.420673
where:
bonds (distance) C4'-P energy: -31.395
bonds (distance) P-C4' energy: -24.252
flat angles C4'-P-C4' energy: -34.621
flat angles P-C4'-P energy: -14.828
tors. eta vs tors. theta energy: -27.325
Dist. restrs. and SS energy: 32.287 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 387
Temperature: 1.200000
Total energy: -314.453889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.453889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.927439 (E_RNA)
where:
Base-Base interactions energy: -201.699
where: short stacking energy: -83.444
Base-Backbone interact. energy: 0.729
local terms energy: -128.957511
where:
bonds (distance) C4'-P energy: -32.616
bonds (distance) P-C4' energy: -36.719
flat angles C4'-P-C4' energy: -29.109
flat angles P-C4'-P energy: -15.408
tors. eta vs tors. theta energy: -15.106
Dist. restrs. and SS energy: 15.474 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 387
Temperature: 1.250000
Total energy: -208.020167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -208.020167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.880263 (E_RNA)
where:
Base-Base interactions energy: -101.466
where: short stacking energy: -62.110
Base-Backbone interact. energy: -0.515
local terms energy: -121.899106
where:
bonds (distance) C4'-P energy: -33.922
bonds (distance) P-C4' energy: -34.637
flat angles C4'-P-C4' energy: -29.905
flat angles P-C4'-P energy: -13.762
tors. eta vs tors. theta energy: -9.673
Dist. restrs. and SS energy: 15.860 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 387
Temperature: 1.300000
Total energy: -188.148357 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.148357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.721871 (E_RNA)
where:
Base-Base interactions energy: -96.383
where: short stacking energy: -51.677
Base-Backbone interact. energy: -0.414
local terms energy: -102.924748
where:
bonds (distance) C4'-P energy: -24.573
bonds (distance) P-C4' energy: -32.681
flat angles C4'-P-C4' energy: -25.333
flat angles P-C4'-P energy: -11.835
tors. eta vs tors. theta energy: -8.503
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: 10, replica: 6
=====================================
Write number: 387
Temperature: 1.350000
Total energy: -162.062298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.062298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.954129 (E_RNA)
where:
Base-Base interactions energy: -84.578
where: short stacking energy: -42.316
Base-Backbone interact. energy: 0.291
local terms energy: -93.667481
where:
bonds (distance) C4'-P energy: -31.314
bonds (distance) P-C4' energy: -27.693
flat angles C4'-P-C4' energy: -14.624
flat angles P-C4'-P energy: -13.900
tors. eta vs tors. theta energy: -6.137
Dist. restrs. and SS energy: 15.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 388
Temperature: 0.900000
Total energy: -522.080480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.080480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.180386 (E_RNA)
where:
Base-Base interactions energy: -341.071
where: short stacking energy: -147.670
Base-Backbone interact. energy: -2.367
local terms energy: -190.742218
where:
bonds (distance) C4'-P energy: -39.564
bonds (distance) P-C4' energy: -37.911
flat angles C4'-P-C4' energy: -36.049
flat angles P-C4'-P energy: -27.787
tors. eta vs tors. theta energy: -49.431
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: 2, replica: 9
=====================================
Write number: 388
Temperature: 0.950000
Total energy: -531.637989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.637989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.119629 (E_RNA)
where:
Base-Base interactions energy: -367.808
where: short stacking energy: -155.222
Base-Backbone interact. energy: 0.954
local terms energy: -173.265572
where:
bonds (distance) C4'-P energy: -33.404
bonds (distance) P-C4' energy: -29.960
flat angles C4'-P-C4' energy: -37.220
flat angles P-C4'-P energy: -23.775
tors. eta vs tors. theta energy: -48.906
Dist. restrs. and SS energy: 8.482 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 388
Temperature: 1.000000
Total energy: -523.385890 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.385890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.550584 (E_RNA)
where:
Base-Base interactions energy: -361.513
where: short stacking energy: -141.199
Base-Backbone interact. energy: -1.260
local terms energy: -174.777041
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -35.458
flat angles C4'-P-C4' energy: -38.507
flat angles P-C4'-P energy: -24.197
tors. eta vs tors. theta energy: -48.316
Dist. restrs. and SS energy: 14.165 (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: 10
=====================================
Write number: 388
Temperature: 1.050000
Total energy: -459.916052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.916052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.379928 (E_RNA)
where:
Base-Base interactions energy: -322.766
where: short stacking energy: -132.207
Base-Backbone interact. energy: 0.775
local terms energy: -151.388696
where:
bonds (distance) C4'-P energy: -32.874
bonds (distance) P-C4' energy: -29.644
flat angles C4'-P-C4' energy: -38.328
flat angles P-C4'-P energy: -14.177
tors. eta vs tors. theta energy: -36.365
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: 5, replica: 8
=====================================
Write number: 388
Temperature: 1.100000
Total energy: -384.450695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.450695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -411.508029 (E_RNA)
where:
Base-Base interactions energy: -284.832
where: short stacking energy: -110.886
Base-Backbone interact. energy: -1.965
local terms energy: -126.517039
where:
bonds (distance) C4'-P energy: -29.681
bonds (distance) P-C4' energy: -26.124
flat angles C4'-P-C4' energy: -28.192
flat angles P-C4'-P energy: -18.070
tors. eta vs tors. theta energy: -24.451
Dist. restrs. and SS energy: 27.057 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.807 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 388
Temperature: 1.150000
Total energy: -407.949208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.949208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.893101 (E_RNA)
where:
Base-Base interactions energy: -286.521
where: short stacking energy: -102.805
Base-Backbone interact. energy: -0.648
local terms energy: -128.723508
where:
bonds (distance) C4'-P energy: -24.148
bonds (distance) P-C4' energy: -30.881
flat angles C4'-P-C4' energy: -31.140
flat angles P-C4'-P energy: -12.446
tors. eta vs tors. theta energy: -30.107
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: 7, replica: 7
=====================================
Write number: 388
Temperature: 1.200000
Total energy: -311.141304 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.141304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.016121 (E_RNA)
where:
Base-Base interactions energy: -188.153
where: short stacking energy: -96.240
Base-Backbone interact. energy: -0.711
local terms energy: -134.152827
where:
bonds (distance) C4'-P energy: -32.277
bonds (distance) P-C4' energy: -26.821
flat angles C4'-P-C4' energy: -32.362
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -22.377
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: 8, replica: 5
=====================================
Write number: 388
Temperature: 1.250000
Total energy: -205.616238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.616238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -223.743454 (E_RNA)
where:
Base-Base interactions energy: -102.168
where: short stacking energy: -58.255
Base-Backbone interact. energy: -0.503
local terms energy: -121.072532
where:
bonds (distance) C4'-P energy: -27.755
bonds (distance) P-C4' energy: -39.633
flat angles C4'-P-C4' energy: -19.863
flat angles P-C4'-P energy: -20.001
tors. eta vs tors. theta energy: -13.820
Dist. restrs. and SS energy: 18.127 (S_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: 388
Temperature: 1.300000
Total energy: -154.265064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.265064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.593404 (E_RNA)
where:
Base-Base interactions energy: -73.780
where: short stacking energy: -40.723
Base-Backbone interact. energy: -1.117
local terms energy: -93.688469
where:
bonds (distance) C4'-P energy: -26.234
bonds (distance) P-C4' energy: -28.006
flat angles C4'-P-C4' energy: -26.227
flat angles P-C4'-P energy: -12.671
tors. eta vs tors. theta energy: -0.552
Dist. restrs. and SS energy: 13.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 388
Temperature: 1.350000
Total energy: -156.927695 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.927695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.424938 (E_RNA)
where:
Base-Base interactions energy: -63.673
where: short stacking energy: -51.567
Base-Backbone interact. energy: -1.843
local terms energy: -104.908632
where:
bonds (distance) C4'-P energy: -29.895
bonds (distance) P-C4' energy: -30.325
flat angles C4'-P-C4' energy: -25.448
flat angles P-C4'-P energy: -12.278
tors. eta vs tors. theta energy: -6.962
Dist. restrs. and SS energy: 13.497 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 389
Temperature: 0.900000
Total energy: -547.397702 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.397702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.281590 (E_RNA)
where:
Base-Base interactions energy: -401.383
where: short stacking energy: -151.892
Base-Backbone interact. energy: -2.650
local terms energy: -156.248028
where:
bonds (distance) C4'-P energy: -27.593
bonds (distance) P-C4' energy: -28.957
flat angles C4'-P-C4' energy: -37.210
flat angles P-C4'-P energy: -17.943
tors. eta vs tors. theta energy: -44.546
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: 2, replica: 4
=====================================
Write number: 389
Temperature: 0.950000
Total energy: -529.119128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.119128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.003031 (E_RNA)
where:
Base-Base interactions energy: -362.525
where: short stacking energy: -154.128
Base-Backbone interact. energy: -1.336
local terms energy: -179.142356
where:
bonds (distance) C4'-P energy: -34.314
bonds (distance) P-C4' energy: -36.346
flat angles C4'-P-C4' energy: -34.753
flat angles P-C4'-P energy: -27.125
tors. eta vs tors. theta energy: -46.603
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: 3, replica: 9
=====================================
Write number: 389
Temperature: 1.000000
Total energy: -532.387824 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.387824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.902843 (E_RNA)
where:
Base-Base interactions energy: -371.319
where: short stacking energy: -153.706
Base-Backbone interact. energy: -0.798
local terms energy: -167.785265
where:
bonds (distance) C4'-P energy: -26.273
bonds (distance) P-C4' energy: -38.538
flat angles C4'-P-C4' energy: -31.936
flat angles P-C4'-P energy: -23.411
tors. eta vs tors. theta energy: -47.627
Dist. restrs. and SS energy: 7.515 (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: 10
=====================================
Write number: 389
Temperature: 1.050000
Total energy: -453.439281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.439281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -467.538941 (E_RNA)
where:
Base-Base interactions energy: -321.815
where: short stacking energy: -112.491
Base-Backbone interact. energy: -0.795
local terms energy: -144.928831
where:
bonds (distance) C4'-P energy: -35.113
bonds (distance) P-C4' energy: -29.419
flat angles C4'-P-C4' energy: -30.006
flat angles P-C4'-P energy: -18.745
tors. eta vs tors. theta energy: -31.645
Dist. restrs. and SS energy: 14.100 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 389
Temperature: 1.100000
Total energy: -407.556262 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.556262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -430.767430 (E_RNA)
where:
Base-Base interactions energy: -278.348
where: short stacking energy: -109.628
Base-Backbone interact. energy: -1.012
local terms energy: -151.410261
where:
bonds (distance) C4'-P energy: -36.164
bonds (distance) P-C4' energy: -39.975
flat angles C4'-P-C4' energy: -27.908
flat angles P-C4'-P energy: -21.443
tors. eta vs tors. theta energy: -25.921
Dist. restrs. and SS energy: 23.211 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 389
Temperature: 1.150000
Total energy: -363.394941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.394941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.629491 (E_RNA)
where:
Base-Base interactions energy: -228.980
where: short stacking energy: -112.367
Base-Backbone interact. energy: -0.352
local terms energy: -145.298137
where:
bonds (distance) C4'-P energy: -24.187
bonds (distance) P-C4' energy: -29.155
flat angles C4'-P-C4' energy: -36.318
flat angles P-C4'-P energy: -20.154
tors. eta vs tors. theta energy: -35.484
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: 7, replica: 7
=====================================
Write number: 389
Temperature: 1.200000
Total energy: -304.817014 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.817014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.920973 (E_RNA)
where:
Base-Base interactions energy: -197.459
where: short stacking energy: -80.182
Base-Backbone interact. energy: 0.659
local terms energy: -114.120794
where:
bonds (distance) C4'-P energy: -31.106
bonds (distance) P-C4' energy: -28.286
flat angles C4'-P-C4' energy: -25.340
flat angles P-C4'-P energy: -23.069
tors. eta vs tors. theta energy: -6.319
Dist. restrs. and SS energy: 6.104 (S_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: 389
Temperature: 1.250000
Total energy: -230.648233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.648233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.844238 (E_RNA)
where:
Base-Base interactions energy: -123.977
where: short stacking energy: -57.919
Base-Backbone interact. energy: 10.818
local terms energy: -129.685439
where:
bonds (distance) C4'-P energy: -30.993
bonds (distance) P-C4' energy: -33.439
flat angles C4'-P-C4' energy: -35.361
flat angles P-C4'-P energy: -15.481
tors. eta vs tors. theta energy: -14.411
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: 9, replica: 6
=====================================
Write number: 389
Temperature: 1.300000
Total energy: -173.278493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.278493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.429451 (E_RNA)
where:
Base-Base interactions energy: -90.298
where: short stacking energy: -62.448
Base-Backbone interact. energy: -0.621
local terms energy: -96.509930
where:
bonds (distance) C4'-P energy: -28.895
bonds (distance) P-C4' energy: -25.686
flat angles C4'-P-C4' energy: -22.018
flat angles P-C4'-P energy: -12.289
tors. eta vs tors. theta energy: -7.622
Dist. restrs. and SS energy: 14.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 389
Temperature: 1.350000
Total energy: -142.369147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.369147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.829823 (E_RNA)
where:
Base-Base interactions energy: -68.814
where: short stacking energy: -44.418
Base-Backbone interact. energy: 1.383
local terms energy: -87.398119
where:
bonds (distance) C4'-P energy: -24.850
bonds (distance) P-C4' energy: -32.533
flat angles C4'-P-C4' energy: -18.324
flat angles P-C4'-P energy: -14.657
tors. eta vs tors. theta energy: 2.966
Dist. restrs. and SS energy: 12.461 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 390
Temperature: 0.900000
Total energy: -545.798461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.798461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.740079 (E_RNA)
where:
Base-Base interactions energy: -382.914
where: short stacking energy: -147.963
Base-Backbone interact. energy: -2.191
local terms energy: -172.635175
where:
bonds (distance) C4'-P energy: -32.642
bonds (distance) P-C4' energy: -36.827
flat angles C4'-P-C4' energy: -32.735
flat angles P-C4'-P energy: -22.588
tors. eta vs tors. theta energy: -47.843
Dist. restrs. and SS energy: 11.942 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 390
Temperature: 0.950000
Total energy: -522.523653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.523653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.439638 (E_RNA)
where:
Base-Base interactions energy: -352.071
where: short stacking energy: -135.706
Base-Backbone interact. energy: -4.032
local terms energy: -179.335863
where:
bonds (distance) C4'-P energy: -37.117
bonds (distance) P-C4' energy: -34.474
flat angles C4'-P-C4' energy: -37.422
flat angles P-C4'-P energy: -30.413
tors. eta vs tors. theta energy: -39.911
Dist. restrs. and SS energy: 12.916 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 390
Temperature: 1.000000
Total energy: -480.435340 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.435340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.472928 (E_RNA)
where:
Base-Base interactions energy: -325.787
where: short stacking energy: -146.795
Base-Backbone interact. energy: 0.171
local terms energy: -163.856096
where:
bonds (distance) C4'-P energy: -24.446
bonds (distance) P-C4' energy: -34.600
flat angles C4'-P-C4' energy: -33.651
flat angles P-C4'-P energy: -27.611
tors. eta vs tors. theta energy: -43.547
Dist. restrs. and SS energy: 9.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 390
Temperature: 1.050000
Total energy: -434.138345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.138345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.969378 (E_RNA)
where:
Base-Base interactions energy: -304.164
where: short stacking energy: -123.375
Base-Backbone interact. energy: -1.032
local terms energy: -143.773863
where:
bonds (distance) C4'-P energy: -31.481
bonds (distance) P-C4' energy: -24.007
flat angles C4'-P-C4' energy: -37.465
flat angles P-C4'-P energy: -20.694
tors. eta vs tors. theta energy: -30.126
Dist. restrs. and SS energy: 14.831 (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: 8
=====================================
Write number: 390
Temperature: 1.100000
Total energy: -388.049963 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.049963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.948041 (E_RNA)
where:
Base-Base interactions energy: -274.548
where: short stacking energy: -109.580
Base-Backbone interact. energy: 0.637
local terms energy: -136.037878
where:
bonds (distance) C4'-P energy: -28.889
bonds (distance) P-C4' energy: -30.186
flat angles C4'-P-C4' energy: -28.775
flat angles P-C4'-P energy: -25.615
tors. eta vs tors. theta energy: -22.573
Dist. restrs. and SS energy: 21.898 (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: 3
=====================================
Write number: 390
Temperature: 1.150000
Total energy: -376.116228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.116228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.843710 (E_RNA)
where:
Base-Base interactions energy: -241.952
where: short stacking energy: -105.222
Base-Backbone interact. energy: -1.422
local terms energy: -144.469601
where:
bonds (distance) C4'-P energy: -22.363
bonds (distance) P-C4' energy: -31.276
flat angles C4'-P-C4' energy: -35.419
flat angles P-C4'-P energy: -22.551
tors. eta vs tors. theta energy: -32.861
Dist. restrs. and SS energy: 11.727 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 390
Temperature: 1.200000
Total energy: -261.704411 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -261.704411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.054875 (E_RNA)
where:
Base-Base interactions energy: -152.950
where: short stacking energy: -61.352
Base-Backbone interact. energy: -1.467
local terms energy: -116.638109
where:
bonds (distance) C4'-P energy: -19.072
bonds (distance) P-C4' energy: -36.615
flat angles C4'-P-C4' energy: -28.832
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -13.419
Dist. restrs. and SS energy: 9.350 (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: 5
=====================================
Write number: 390
Temperature: 1.250000
Total energy: -223.094555 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.094555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.434928 (E_RNA)
where:
Base-Base interactions energy: -122.773
where: short stacking energy: -65.978
Base-Backbone interact. energy: -0.148
local terms energy: -113.614178
where:
bonds (distance) C4'-P energy: -22.329
bonds (distance) P-C4' energy: -30.945
flat angles C4'-P-C4' energy: -33.237
flat angles P-C4'-P energy: -11.375
tors. eta vs tors. theta energy: -15.729
Dist. restrs. and SS energy: 13.340 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 390
Temperature: 1.300000
Total energy: -172.089286 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -172.089286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.767887 (E_RNA)
where:
Base-Base interactions energy: -92.997
where: short stacking energy: -57.551
Base-Backbone interact. energy: 0.162
local terms energy: -94.938249
where:
bonds (distance) C4'-P energy: -26.456
bonds (distance) P-C4' energy: -33.069
flat angles C4'-P-C4' energy: -20.691
flat angles P-C4'-P energy: -15.544
tors. eta vs tors. theta energy: 0.823
Dist. restrs. and SS energy: 14.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.005 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 390
Temperature: 1.350000
Total energy: -159.569401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.569401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.349349 (E_RNA)
where:
Base-Base interactions energy: -69.742
where: short stacking energy: -46.702
Base-Backbone interact. energy: -1.695
local terms energy: -106.911750
where:
bonds (distance) C4'-P energy: -29.346
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -18.608
flat angles P-C4'-P energy: -18.910
tors. eta vs tors. theta energy: -10.427
Dist. restrs. and SS energy: 18.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 391
Temperature: 0.900000
Total energy: -543.023462 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.023462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.341557 (E_RNA)
where:
Base-Base interactions energy: -372.905
where: short stacking energy: -150.688
Base-Backbone interact. energy: -2.049
local terms energy: -179.387341
where:
bonds (distance) C4'-P energy: -35.279
bonds (distance) P-C4' energy: -35.261
flat angles C4'-P-C4' energy: -35.832
flat angles P-C4'-P energy: -23.188
tors. eta vs tors. theta energy: -49.828
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: 4
=====================================
Write number: 391
Temperature: 0.950000
Total energy: -500.575455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.575455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.692929 (E_RNA)
where:
Base-Base interactions energy: -356.573
where: short stacking energy: -146.349
Base-Backbone interact. energy: -1.135
local terms energy: -153.985539
where:
bonds (distance) C4'-P energy: -30.637
bonds (distance) P-C4' energy: -29.153
flat angles C4'-P-C4' energy: -32.178
flat angles P-C4'-P energy: -25.518
tors. eta vs tors. theta energy: -36.499
Dist. restrs. and SS energy: 11.117 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 391
Temperature: 1.000000
Total energy: -498.664103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.664103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.034369 (E_RNA)
where:
Base-Base interactions energy: -344.391
where: short stacking energy: -148.131
Base-Backbone interact. energy: 0.784
local terms energy: -165.427763
where:
bonds (distance) C4'-P energy: -32.344
bonds (distance) P-C4' energy: -33.609
flat angles C4'-P-C4' energy: -27.498
flat angles P-C4'-P energy: -22.509
tors. eta vs tors. theta energy: -49.467
Dist. restrs. and SS energy: 10.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 391
Temperature: 1.050000
Total energy: -435.924496 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.924496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.170538 (E_RNA)
where:
Base-Base interactions energy: -305.449
where: short stacking energy: -118.686
Base-Backbone interact. energy: -0.822
local terms energy: -148.899935
where:
bonds (distance) C4'-P energy: -32.583
bonds (distance) P-C4' energy: -27.576
flat angles C4'-P-C4' energy: -31.741
flat angles P-C4'-P energy: -23.600
tors. eta vs tors. theta energy: -33.401
Dist. restrs. and SS energy: 19.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 391
Temperature: 1.100000
Total energy: -410.568848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.568848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.798244 (E_RNA)
where:
Base-Base interactions energy: -281.587
where: short stacking energy: -111.699
Base-Backbone interact. energy: -0.792
local terms energy: -146.418783
where:
bonds (distance) C4'-P energy: -29.037
bonds (distance) P-C4' energy: -32.945
flat angles C4'-P-C4' energy: -30.555
flat angles P-C4'-P energy: -23.647
tors. eta vs tors. theta energy: -30.236
Dist. restrs. and SS energy: 18.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 391
Temperature: 1.150000
Total energy: -405.546165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.546165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.497089 (E_RNA)
where:
Base-Base interactions energy: -287.602
where: short stacking energy: -127.551
Base-Backbone interact. energy: -0.325
local terms energy: -130.569777
where:
bonds (distance) C4'-P energy: -30.451
bonds (distance) P-C4' energy: -25.826
flat angles C4'-P-C4' energy: -25.237
flat angles P-C4'-P energy: -16.008
tors. eta vs tors. theta energy: -33.047
Dist. restrs. and SS energy: 12.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 391
Temperature: 1.200000
Total energy: -257.668321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -257.668321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -279.217673 (E_RNA)
where:
Base-Base interactions energy: -172.844
where: short stacking energy: -77.199
Base-Backbone interact. energy: -2.345
local terms energy: -104.029070
where:
bonds (distance) C4'-P energy: -21.993
bonds (distance) P-C4' energy: -33.808
flat angles C4'-P-C4' energy: -30.956
flat angles P-C4'-P energy: -8.574
tors. eta vs tors. theta energy: -8.698
Dist. restrs. and SS energy: 21.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 391
Temperature: 1.250000
Total energy: -169.715850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.715850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.995483 (E_RNA)
where:
Base-Base interactions energy: -80.176
where: short stacking energy: -51.921
Base-Backbone interact. energy: -2.098
local terms energy: -111.721335
where:
bonds (distance) C4'-P energy: -28.957
bonds (distance) P-C4' energy: -28.755
flat angles C4'-P-C4' energy: -28.610
flat angles P-C4'-P energy: -20.128
tors. eta vs tors. theta energy: -5.272
Dist. restrs. and SS energy: 24.280 (S_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: 391
Temperature: 1.300000
Total energy: -193.354624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -193.354624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.771012 (E_RNA)
where:
Base-Base interactions energy: -111.046
where: short stacking energy: -52.225
Base-Backbone interact. energy: -1.348
local terms energy: -101.376802
where:
bonds (distance) C4'-P energy: -20.814
bonds (distance) P-C4' energy: -35.494
flat angles C4'-P-C4' energy: -27.369
flat angles P-C4'-P energy: -12.569
tors. eta vs tors. theta energy: -5.131
Dist. restrs. and SS energy: 20.416 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 2
=====================================
Write number: 391
Temperature: 1.350000
Total energy: -137.653847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.653847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.284354 (E_RNA)
where:
Base-Base interactions energy: -61.846
where: short stacking energy: -44.410
Base-Backbone interact. energy: -1.691
local terms energy: -89.747008
where:
bonds (distance) C4'-P energy: -26.771
bonds (distance) P-C4' energy: -24.498
flat angles C4'-P-C4' energy: -24.096
flat angles P-C4'-P energy: -10.122
tors. eta vs tors. theta energy: -4.260
Dist. restrs. and SS energy: 15.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 392
Temperature: 0.900000
Total energy: -526.040413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.040413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.267462 (E_RNA)
where:
Base-Base interactions energy: -364.801
where: short stacking energy: -157.205
Base-Backbone interact. energy: -1.607
local terms energy: -172.858630
where:
bonds (distance) C4'-P energy: -31.805
bonds (distance) P-C4' energy: -34.622
flat angles C4'-P-C4' energy: -34.416
flat angles P-C4'-P energy: -23.710
tors. eta vs tors. theta energy: -48.307
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: 2, replica: 1
=====================================
Write number: 392
Temperature: 0.950000
Total energy: -529.958066 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.958066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.720593 (E_RNA)
where:
Base-Base interactions energy: -371.791
where: short stacking energy: -151.400
Base-Backbone interact. energy: -1.054
local terms energy: -169.875260
where:
bonds (distance) C4'-P energy: -34.770
bonds (distance) P-C4' energy: -38.540
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -20.296
tors. eta vs tors. theta energy: -43.111
Dist. restrs. and SS energy: 12.763 (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: 9
=====================================
Write number: 392
Temperature: 1.000000
Total energy: -487.246018 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.246018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.026120 (E_RNA)
where:
Base-Base interactions energy: -336.280
where: short stacking energy: -140.696
Base-Backbone interact. energy: -1.563
local terms energy: -158.183181
where:
bonds (distance) C4'-P energy: -33.073
bonds (distance) P-C4' energy: -31.634
flat angles C4'-P-C4' energy: -27.950
flat angles P-C4'-P energy: -20.475
tors. eta vs tors. theta energy: -45.051
Dist. restrs. and SS energy: 8.780 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 392
Temperature: 1.050000
Total energy: -447.579160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.579160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.841669 (E_RNA)
where:
Base-Base interactions energy: -312.643
where: short stacking energy: -112.176
Base-Backbone interact. energy: -0.609
local terms energy: -150.589556
where:
bonds (distance) C4'-P energy: -31.431
bonds (distance) P-C4' energy: -27.005
flat angles C4'-P-C4' energy: -31.836
flat angles P-C4'-P energy: -27.248
tors. eta vs tors. theta energy: -33.069
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: 5, replica: 3
=====================================
Write number: 392
Temperature: 1.100000
Total energy: -433.278138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.278138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.970541 (E_RNA)
where:
Base-Base interactions energy: -288.072
where: short stacking energy: -120.064
Base-Backbone interact. energy: 1.396
local terms energy: -156.294399
where:
bonds (distance) C4'-P energy: -30.927
bonds (distance) P-C4' energy: -31.219
flat angles C4'-P-C4' energy: -37.885
flat angles P-C4'-P energy: -18.342
tors. eta vs tors. theta energy: -37.922
Dist. restrs. and SS energy: 9.692 (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: 8
=====================================
Write number: 392
Temperature: 1.150000
Total energy: -387.367082 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.367082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -410.466593 (E_RNA)
where:
Base-Base interactions energy: -281.165
where: short stacking energy: -112.466
Base-Backbone interact. energy: -2.515
local terms energy: -126.786657
where:
bonds (distance) C4'-P energy: -29.763
bonds (distance) P-C4' energy: -33.708
flat angles C4'-P-C4' energy: -22.018
flat angles P-C4'-P energy: -21.147
tors. eta vs tors. theta energy: -20.151
Dist. restrs. and SS energy: 23.100 (S_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: 392
Temperature: 1.200000
Total energy: -297.500279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.500279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.307131 (E_RNA)
where:
Base-Base interactions energy: -193.905
where: short stacking energy: -85.891
Base-Backbone interact. energy: -1.106
local terms energy: -122.295829
where:
bonds (distance) C4'-P energy: -22.763
bonds (distance) P-C4' energy: -34.008
flat angles C4'-P-C4' energy: -27.342
flat angles P-C4'-P energy: -21.947
tors. eta vs tors. theta energy: -16.236
Dist. restrs. and SS energy: 19.807 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 392
Temperature: 1.250000
Total energy: -221.239094 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.239094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.915881 (E_RNA)
where:
Base-Base interactions energy: -136.756
where: short stacking energy: -53.275
Base-Backbone interact. energy: -0.603
local terms energy: -104.556577
where:
bonds (distance) C4'-P energy: -23.414
bonds (distance) P-C4' energy: -33.875
flat angles C4'-P-C4' energy: -23.828
flat angles P-C4'-P energy: -14.059
tors. eta vs tors. theta energy: -9.382
Dist. restrs. and SS energy: 20.677 (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: 2
=====================================
Write number: 392
Temperature: 1.300000
Total energy: -148.737576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.737576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.535066 (E_RNA)
where:
Base-Base interactions energy: -78.864
where: short stacking energy: -50.443
Base-Backbone interact. energy: 0.266
local terms energy: -84.937231
where:
bonds (distance) C4'-P energy: -29.607
bonds (distance) P-C4' energy: -30.108
flat angles C4'-P-C4' energy: -13.476
flat angles P-C4'-P energy: -12.486
tors. eta vs tors. theta energy: 0.741
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: 10, replica: 5
=====================================
Write number: 392
Temperature: 1.350000
Total energy: -178.314337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.314337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.273342 (E_RNA)
where:
Base-Base interactions energy: -94.545
where: short stacking energy: -44.353
Base-Backbone interact. energy: -0.856
local terms energy: -96.871664
where:
bonds (distance) C4'-P energy: -22.557
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -28.097
flat angles P-C4'-P energy: -21.091
tors. eta vs tors. theta energy: 5.652
Dist. restrs. and SS energy: 13.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 393
Temperature: 0.900000
Total energy: -531.758398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.758398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.678288 (E_RNA)
where:
Base-Base interactions energy: -367.518
where: short stacking energy: -150.518
Base-Backbone interact. energy: -0.535
local terms energy: -176.626071
where:
bonds (distance) C4'-P energy: -31.202
bonds (distance) P-C4' energy: -36.032
flat angles C4'-P-C4' energy: -40.859
flat angles P-C4'-P energy: -23.127
tors. eta vs tors. theta energy: -45.406
Dist. restrs. and SS energy: 12.920 (S_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: -521.455144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.455144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.816164 (E_RNA)
where:
Base-Base interactions energy: -365.448
where: short stacking energy: -133.112
Base-Backbone interact. energy: -1.480
local terms energy: -166.888409
where:
bonds (distance) C4'-P energy: -27.763
bonds (distance) P-C4' energy: -38.632
flat angles C4'-P-C4' energy: -37.735
flat angles P-C4'-P energy: -17.799
tors. eta vs tors. theta energy: -44.960
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: 3, replica: 9
=====================================
Write number: 393
Temperature: 1.000000
Total energy: -476.075205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.075205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.212357 (E_RNA)
where:
Base-Base interactions energy: -320.768
where: short stacking energy: -125.635
Base-Backbone interact. energy: -0.761
local terms energy: -163.683823
where:
bonds (distance) C4'-P energy: -27.845
bonds (distance) P-C4' energy: -36.580
flat angles C4'-P-C4' energy: -35.220
flat angles P-C4'-P energy: -22.769
tors. eta vs tors. theta energy: -41.270
Dist. restrs. and SS energy: 9.137 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 393
Temperature: 1.050000
Total energy: -444.845526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.845526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -453.117197 (E_RNA)
where:
Base-Base interactions energy: -303.148
where: short stacking energy: -116.437
Base-Backbone interact. energy: -0.946
local terms energy: -149.022842
where:
bonds (distance) C4'-P energy: -26.431
bonds (distance) P-C4' energy: -38.498
flat angles C4'-P-C4' energy: -33.193
flat angles P-C4'-P energy: -15.450
tors. eta vs tors. theta energy: -35.452
Dist. restrs. and SS energy: 8.272 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 393
Temperature: 1.100000
Total energy: -410.048723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.048723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.216524 (E_RNA)
where:
Base-Base interactions energy: -286.152
where: short stacking energy: -109.419
Base-Backbone interact. energy: -1.364
local terms energy: -140.699641
where:
bonds (distance) C4'-P energy: -34.417
bonds (distance) P-C4' energy: -28.457
flat angles C4'-P-C4' energy: -35.058
flat angles P-C4'-P energy: -18.506
tors. eta vs tors. theta energy: -24.262
Dist. restrs. and SS energy: 18.168 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 393
Temperature: 1.150000
Total energy: -387.416047 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -387.416047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.576897 (E_RNA)
where:
Base-Base interactions energy: -267.637
where: short stacking energy: -122.573
Base-Backbone interact. energy: -0.346
local terms energy: -139.594251
where:
bonds (distance) C4'-P energy: -26.642
bonds (distance) P-C4' energy: -34.196
flat angles C4'-P-C4' energy: -25.121
flat angles P-C4'-P energy: -19.760
tors. eta vs tors. theta energy: -33.875
Dist. restrs. and SS energy: 20.161 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 393
Temperature: 1.200000
Total energy: -316.033403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.033403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.012904 (E_RNA)
where:
Base-Base interactions energy: -207.379
where: short stacking energy: -73.312
Base-Backbone interact. energy: -0.116
local terms energy: -120.517770
where:
bonds (distance) C4'-P energy: -26.312
bonds (distance) P-C4' energy: -31.852
flat angles C4'-P-C4' energy: -27.176
flat angles P-C4'-P energy: -15.430
tors. eta vs tors. theta energy: -19.749
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: 2
=====================================
Write number: 393
Temperature: 1.250000
Total energy: -176.366296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.366296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.498673 (E_RNA)
where:
Base-Base interactions energy: -100.663
where: short stacking energy: -43.280
Base-Backbone interact. energy: -1.371
local terms energy: -98.464489
where:
bonds (distance) C4'-P energy: -35.701
bonds (distance) P-C4' energy: -24.429
flat angles C4'-P-C4' energy: -21.015
flat angles P-C4'-P energy: -19.174
tors. eta vs tors. theta energy: 1.854
Dist. restrs. and SS energy: 24.132 (S_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: 393
Temperature: 1.300000
Total energy: -176.550967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.550967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.171275 (E_RNA)
where:
Base-Base interactions energy: -90.484
where: short stacking energy: -48.724
Base-Backbone interact. energy: 3.918
local terms energy: -106.605113
where:
bonds (distance) C4'-P energy: -30.815
bonds (distance) P-C4' energy: -37.592
flat angles C4'-P-C4' energy: -27.166
flat angles P-C4'-P energy: -16.299
tors. eta vs tors. theta energy: 5.268
Dist. restrs. and SS energy: 16.620 (S_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: 393
Temperature: 1.350000
Total energy: -134.184881 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.184881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.416058 (E_RNA)
where:
Base-Base interactions energy: -66.679
where: short stacking energy: -54.657
Base-Backbone interact. energy: -0.518
local terms energy: -90.219491
where:
bonds (distance) C4'-P energy: -16.541
bonds (distance) P-C4' energy: -28.068
flat angles C4'-P-C4' energy: -26.826
flat angles P-C4'-P energy: -16.541
tors. eta vs tors. theta energy: -2.243
Dist. restrs. and SS energy: 23.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 394
Temperature: 0.900000
Total energy: -531.818474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.818474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.097705 (E_RNA)
where:
Base-Base interactions energy: -361.061
where: short stacking energy: -153.052
Base-Backbone interact. energy: -0.712
local terms energy: -182.324610
where:
bonds (distance) C4'-P energy: -26.915
bonds (distance) P-C4' energy: -38.461
flat angles C4'-P-C4' energy: -34.530
flat angles P-C4'-P energy: -30.221
tors. eta vs tors. theta energy: -52.198
Dist. restrs. and SS energy: 12.279 (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: 4
=====================================
Write number: 394
Temperature: 0.950000
Total energy: -518.008933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.008933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.852566 (E_RNA)
where:
Base-Base interactions energy: -365.715
where: short stacking energy: -139.753
Base-Backbone interact. energy: -2.830
local terms energy: -164.307737
where:
bonds (distance) C4'-P energy: -34.876
bonds (distance) P-C4' energy: -30.121
flat angles C4'-P-C4' energy: -34.104
flat angles P-C4'-P energy: -22.689
tors. eta vs tors. theta energy: -42.517
Dist. restrs. and SS energy: 14.844 (S_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: 394
Temperature: 1.000000
Total energy: -451.269566 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.269566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.507127 (E_RNA)
where:
Base-Base interactions energy: -304.698
where: short stacking energy: -133.023
Base-Backbone interact. energy: -1.154
local terms energy: -152.655673
where:
bonds (distance) C4'-P energy: -27.575
bonds (distance) P-C4' energy: -29.619
flat angles C4'-P-C4' energy: -30.657
flat angles P-C4'-P energy: -28.118
tors. eta vs tors. theta energy: -36.687
Dist. restrs. and SS energy: 7.238 (S_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: 394
Temperature: 1.050000
Total energy: -455.426818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.426818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.736261 (E_RNA)
where:
Base-Base interactions energy: -312.183
where: short stacking energy: -138.235
Base-Backbone interact. energy: -0.061
local terms energy: -154.491620
where:
bonds (distance) C4'-P energy: -28.040
bonds (distance) P-C4' energy: -35.067
flat angles C4'-P-C4' energy: -33.076
flat angles P-C4'-P energy: -25.302
tors. eta vs tors. theta energy: -33.007
Dist. restrs. and SS energy: 11.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 394
Temperature: 1.100000
Total energy: -424.556270 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.556270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.358963 (E_RNA)
where:
Base-Base interactions energy: -309.536
where: short stacking energy: -113.741
Base-Backbone interact. energy: -0.818
local terms energy: -130.004971
where:
bonds (distance) C4'-P energy: -19.518
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -37.342
flat angles P-C4'-P energy: -15.549
tors. eta vs tors. theta energy: -27.899
Dist. restrs. and SS energy: 15.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 8
=====================================
Write number: 394
Temperature: 1.150000
Total energy: -344.065692 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.065692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.871345 (E_RNA)
where:
Base-Base interactions energy: -221.770
where: short stacking energy: -95.718
Base-Backbone interact. energy: -2.290
local terms energy: -134.811948
where:
bonds (distance) C4'-P energy: -27.376
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -34.598
flat angles P-C4'-P energy: -21.134
tors. eta vs tors. theta energy: -17.666
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: 7, replica: 7
=====================================
Write number: 394
Temperature: 1.200000
Total energy: -283.975001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.975001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.179970 (E_RNA)
where:
Base-Base interactions energy: -171.261
where: short stacking energy: -83.999
Base-Backbone interact. energy: -1.068
local terms energy: -123.850137
where:
bonds (distance) C4'-P energy: -21.406
bonds (distance) P-C4' energy: -32.270
flat angles C4'-P-C4' energy: -31.414
flat angles P-C4'-P energy: -16.147
tors. eta vs tors. theta energy: -22.614
Dist. restrs. and SS energy: 12.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 394
Temperature: 1.250000
Total energy: -194.134010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.134010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.433155 (E_RNA)
where:
Base-Base interactions energy: -88.622
where: short stacking energy: -52.863
Base-Backbone interact. energy: -0.559
local terms energy: -128.251914
where:
bonds (distance) C4'-P energy: -25.894
bonds (distance) P-C4' energy: -35.995
flat angles C4'-P-C4' energy: -38.582
flat angles P-C4'-P energy: -18.098
tors. eta vs tors. theta energy: -9.683
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: 9, replica: 5
=====================================
Write number: 394
Temperature: 1.300000
Total energy: -160.770855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.770855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.756938 (E_RNA)
where:
Base-Base interactions energy: -73.354
where: short stacking energy: -49.737
Base-Backbone interact. energy: -0.820
local terms energy: -94.582853
where:
bonds (distance) C4'-P energy: -19.940
bonds (distance) P-C4' energy: -23.791
flat angles C4'-P-C4' energy: -30.289
flat angles P-C4'-P energy: -21.321
tors. eta vs tors. theta energy: 0.759
Dist. restrs. and SS energy: 7.986 (S_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: 394
Temperature: 1.350000
Total energy: -150.627230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.627230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.933115 (E_RNA)
where:
Base-Base interactions energy: -82.795
where: short stacking energy: -39.115
Base-Backbone interact. energy: 0.382
local terms energy: -84.519766
where:
bonds (distance) C4'-P energy: -19.427
bonds (distance) P-C4' energy: -35.288
flat angles C4'-P-C4' energy: -20.917
flat angles P-C4'-P energy: -15.718
tors. eta vs tors. theta energy: 6.830
Dist. restrs. and SS energy: 16.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 395
Temperature: 0.900000
Total energy: -534.943954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.943954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.449293 (E_RNA)
where:
Base-Base interactions energy: -373.314
where: short stacking energy: -147.495
Base-Backbone interact. energy: -1.885
local terms energy: -176.249883
where:
bonds (distance) C4'-P energy: -37.812
bonds (distance) P-C4' energy: -26.679
flat angles C4'-P-C4' energy: -38.235
flat angles P-C4'-P energy: -26.326
tors. eta vs tors. theta energy: -47.197
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: 2, replica: 4
=====================================
Write number: 395
Temperature: 0.950000
Total energy: -510.595171 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.595171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.634016 (E_RNA)
where:
Base-Base interactions energy: -362.598
where: short stacking energy: -143.838
Base-Backbone interact. energy: -1.064
local terms energy: -163.971858
where:
bonds (distance) C4'-P energy: -27.661
bonds (distance) P-C4' energy: -33.280
flat angles C4'-P-C4' energy: -34.862
flat angles P-C4'-P energy: -25.600
tors. eta vs tors. theta energy: -42.569
Dist. restrs. and SS energy: 17.039 (S_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: 395
Temperature: 1.000000
Total energy: -435.510857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.510857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -441.078183 (E_RNA)
where:
Base-Base interactions energy: -302.281
where: short stacking energy: -130.866
Base-Backbone interact. energy: -0.583
local terms energy: -138.213802
where:
bonds (distance) C4'-P energy: -20.877
bonds (distance) P-C4' energy: -33.092
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -17.964
tors. eta vs tors. theta energy: -32.382
Dist. restrs. and SS energy: 5.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 395
Temperature: 1.050000
Total energy: -430.451457 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.451457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.879495 (E_RNA)
where:
Base-Base interactions energy: -296.685
where: short stacking energy: -112.981
Base-Backbone interact. energy: -0.052
local terms energy: -144.142935
where:
bonds (distance) C4'-P energy: -28.004
bonds (distance) P-C4' energy: -32.211
flat angles C4'-P-C4' energy: -32.761
flat angles P-C4'-P energy: -19.339
tors. eta vs tors. theta energy: -31.828
Dist. restrs. and SS energy: 10.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 10
=====================================
Write number: 395
Temperature: 1.100000
Total energy: -407.632657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.632657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -419.307824 (E_RNA)
where:
Base-Base interactions energy: -282.731
where: short stacking energy: -104.750
Base-Backbone interact. energy: -0.973
local terms energy: -135.603507
where:
bonds (distance) C4'-P energy: -25.376
bonds (distance) P-C4' energy: -35.389
flat angles C4'-P-C4' energy: -31.267
flat angles P-C4'-P energy: -22.517
tors. eta vs tors. theta energy: -21.055
Dist. restrs. and SS energy: 11.675 (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: 7
=====================================
Write number: 395
Temperature: 1.150000
Total energy: -315.711126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.711126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.912351 (E_RNA)
where:
Base-Base interactions energy: -208.334
where: short stacking energy: -100.019
Base-Backbone interact. energy: -2.165
local terms energy: -114.413780
where:
bonds (distance) C4'-P energy: -20.879
bonds (distance) P-C4' energy: -32.852
flat angles C4'-P-C4' energy: -27.297
flat angles P-C4'-P energy: -15.714
tors. eta vs tors. theta energy: -17.673
Dist. restrs. and SS energy: 9.201 (S_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: 395
Temperature: 1.200000
Total energy: -307.517353 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.517353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.155308 (E_RNA)
where:
Base-Base interactions energy: -211.802
where: short stacking energy: -90.606
Base-Backbone interact. energy: -1.248
local terms energy: -114.150264
where:
bonds (distance) C4'-P energy: -27.835
bonds (distance) P-C4' energy: -27.975
flat angles C4'-P-C4' energy: -27.257
flat angles P-C4'-P energy: -13.838
tors. eta vs tors. theta energy: -17.245
Dist. restrs. and SS energy: 19.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.045 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 395
Temperature: 1.250000
Total energy: -174.985048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.985048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.948182 (E_RNA)
where:
Base-Base interactions energy: -103.515
where: short stacking energy: -66.069
Base-Backbone interact. energy: -2.381
local terms energy: -83.051732
where:
bonds (distance) C4'-P energy: -15.885
bonds (distance) P-C4' energy: -27.556
flat angles C4'-P-C4' energy: -17.433
flat angles P-C4'-P energy: -13.993
tors. eta vs tors. theta energy: -8.184
Dist. restrs. and SS energy: 13.963 (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: 5
=====================================
Write number: 395
Temperature: 1.300000
Total energy: -158.456078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.456078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.191708 (E_RNA)
where:
Base-Base interactions energy: -73.054
where: short stacking energy: -55.217
Base-Backbone interact. energy: -0.995
local terms energy: -96.142301
where:
bonds (distance) C4'-P energy: -28.738
bonds (distance) P-C4' energy: -17.480
flat angles C4'-P-C4' energy: -24.459
flat angles P-C4'-P energy: -21.968
tors. eta vs tors. theta energy: -3.497
Dist. restrs. and SS energy: 11.736 (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: 6
=====================================
Write number: 395
Temperature: 1.350000
Total energy: -136.021380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.021380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.116102 (E_RNA)
where:
Base-Base interactions energy: -58.315
where: short stacking energy: -41.958
Base-Backbone interact. energy: -0.915
local terms energy: -93.886378
where:
bonds (distance) C4'-P energy: -28.163
bonds (distance) P-C4' energy: -26.246
flat angles C4'-P-C4' energy: -27.928
flat angles P-C4'-P energy: -13.318
tors. eta vs tors. theta energy: 1.769
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 396
Temperature: 0.900000
Total energy: -532.138206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.138206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.608311 (E_RNA)
where:
Base-Base interactions energy: -376.227
where: short stacking energy: -155.624
Base-Backbone interact. energy: -1.755
local terms energy: -168.626314
where:
bonds (distance) C4'-P energy: -37.257
bonds (distance) P-C4' energy: -33.679
flat angles C4'-P-C4' energy: -30.518
flat angles P-C4'-P energy: -22.126
tors. eta vs tors. theta energy: -45.046
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: 2, replica: 1
=====================================
Write number: 396
Temperature: 0.950000
Total energy: -515.878797 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.878797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.502587 (E_RNA)
where:
Base-Base interactions energy: -369.786
where: short stacking energy: -153.154
Base-Backbone interact. energy: -2.775
local terms energy: -156.941442
where:
bonds (distance) C4'-P energy: -28.432
bonds (distance) P-C4' energy: -32.818
flat angles C4'-P-C4' energy: -36.426
flat angles P-C4'-P energy: -18.069
tors. eta vs tors. theta energy: -41.196
Dist. restrs. and SS energy: 13.624 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 396
Temperature: 1.000000
Total energy: -447.348925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.348925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.283375 (E_RNA)
where:
Base-Base interactions energy: -311.530
where: short stacking energy: -126.036
Base-Backbone interact. energy: -0.194
local terms energy: -143.559340
where:
bonds (distance) C4'-P energy: -31.485
bonds (distance) P-C4' energy: -28.869
flat angles C4'-P-C4' energy: -25.454
flat angles P-C4'-P energy: -27.758
tors. eta vs tors. theta energy: -29.993
Dist. restrs. and SS energy: 7.934 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 396
Temperature: 1.050000
Total energy: -441.324582 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.324582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.101115 (E_RNA)
where:
Base-Base interactions energy: -307.386
where: short stacking energy: -114.174
Base-Backbone interact. energy: -0.759
local terms energy: -139.955326
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -29.580
flat angles C4'-P-C4' energy: -37.784
flat angles P-C4'-P energy: -18.078
tors. eta vs tors. theta energy: -27.602
Dist. restrs. and SS energy: 6.777 (S_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: 396
Temperature: 1.100000
Total energy: -413.108548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.108548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.792447 (E_RNA)
where:
Base-Base interactions energy: -271.797
where: short stacking energy: -107.009
Base-Backbone interact. energy: 2.471
local terms energy: -157.466303
where:
bonds (distance) C4'-P energy: -29.772
bonds (distance) P-C4' energy: -32.912
flat angles C4'-P-C4' energy: -30.583
flat angles P-C4'-P energy: -31.922
tors. eta vs tors. theta energy: -32.277
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: 7
=====================================
Write number: 396
Temperature: 1.150000
Total energy: -301.994987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.994987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.876257 (E_RNA)
where:
Base-Base interactions energy: -184.637
where: short stacking energy: -86.756
Base-Backbone interact. energy: -0.835
local terms energy: -129.403796
where:
bonds (distance) C4'-P energy: -31.072
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -31.062
flat angles P-C4'-P energy: -10.624
tors. eta vs tors. theta energy: -22.852
Dist. restrs. and SS energy: 12.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 396
Temperature: 1.200000
Total energy: -341.227985 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.227985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.060652 (E_RNA)
where:
Base-Base interactions energy: -238.934
where: short stacking energy: -103.780
Base-Backbone interact. energy: -0.099
local terms energy: -121.411725
where:
bonds (distance) C4'-P energy: -18.991
bonds (distance) P-C4' energy: -28.710
flat angles C4'-P-C4' energy: -29.261
flat angles P-C4'-P energy: -15.328
tors. eta vs tors. theta energy: -29.122
Dist. restrs. and SS energy: 18.833 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 396
Temperature: 1.250000
Total energy: -170.880406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.880406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.885730 (E_RNA)
where:
Base-Base interactions energy: -89.081
where: short stacking energy: -56.335
Base-Backbone interact. energy: -1.327
local terms energy: -103.814797
where:
bonds (distance) C4'-P energy: -29.141
bonds (distance) P-C4' energy: -27.876
flat angles C4'-P-C4' energy: -31.896
flat angles P-C4'-P energy: -9.398
tors. eta vs tors. theta energy: -5.505
Dist. restrs. and SS energy: 22.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.337 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 396
Temperature: 1.300000
Total energy: -191.273204 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.273204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.988673 (E_RNA)
where:
Base-Base interactions energy: -110.288
where: short stacking energy: -63.349
Base-Backbone interact. energy: -2.481
local terms energy: -95.220556
where:
bonds (distance) C4'-P energy: -16.023
bonds (distance) P-C4' energy: -34.253
flat angles C4'-P-C4' energy: -20.042
flat angles P-C4'-P energy: -15.053
tors. eta vs tors. theta energy: -9.850
Dist. restrs. and SS energy: 16.715 (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: 6
=====================================
Write number: 396
Temperature: 1.350000
Total energy: -132.575713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.575713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.926208 (E_RNA)
where:
Base-Base interactions energy: -66.153
where: short stacking energy: -53.048
Base-Backbone interact. energy: -1.509
local terms energy: -81.264738
where:
bonds (distance) C4'-P energy: -17.909
bonds (distance) P-C4' energy: -22.026
flat angles C4'-P-C4' energy: -24.861
flat angles P-C4'-P energy: -16.926
tors. eta vs tors. theta energy: 0.458
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 397
Temperature: 0.900000
Total energy: -547.150544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.150544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.753881 (E_RNA)
where:
Base-Base interactions energy: -396.041
where: short stacking energy: -149.677
Base-Backbone interact. energy: -3.415
local terms energy: -161.297525
where:
bonds (distance) C4'-P energy: -25.010
bonds (distance) P-C4' energy: -29.225
flat angles C4'-P-C4' energy: -34.306
flat angles P-C4'-P energy: -25.724
tors. eta vs tors. theta energy: -47.032
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: 2, replica: 9
=====================================
Write number: 397
Temperature: 0.950000
Total energy: -468.802767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.802767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.971807 (E_RNA)
where:
Base-Base interactions energy: -327.470
where: short stacking energy: -142.506
Base-Backbone interact. energy: -1.221
local terms energy: -153.280571
where:
bonds (distance) C4'-P energy: -31.686
bonds (distance) P-C4' energy: -30.324
flat angles C4'-P-C4' energy: -38.362
flat angles P-C4'-P energy: -16.772
tors. eta vs tors. theta energy: -36.136
Dist. restrs. and SS energy: 13.169 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 397
Temperature: 1.000000
Total energy: -506.127609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.127609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.113701 (E_RNA)
where:
Base-Base interactions energy: -357.328
where: short stacking energy: -155.884
Base-Backbone interact. energy: -1.342
local terms energy: -161.444117
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -34.891
flat angles C4'-P-C4' energy: -30.542
flat angles P-C4'-P energy: -24.778
tors. eta vs tors. theta energy: -43.394
Dist. restrs. and SS energy: 13.986 (S_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: 397
Temperature: 1.050000
Total energy: -429.466745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.466745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.455603 (E_RNA)
where:
Base-Base interactions energy: -288.734
where: short stacking energy: -114.478
Base-Backbone interact. energy: -1.921
local terms energy: -149.800221
where:
bonds (distance) C4'-P energy: -24.626
bonds (distance) P-C4' energy: -34.102
flat angles C4'-P-C4' energy: -36.150
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -32.353
Dist. restrs. and SS energy: 10.989 (S_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: 397
Temperature: 1.100000
Total energy: -400.680685 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.680685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.504221 (E_RNA)
where:
Base-Base interactions energy: -281.716
where: short stacking energy: -109.958
Base-Backbone interact. energy: 0.853
local terms energy: -135.641046
where:
bonds (distance) C4'-P energy: -31.084
bonds (distance) P-C4' energy: -25.990
flat angles C4'-P-C4' energy: -35.787
flat angles P-C4'-P energy: -21.362
tors. eta vs tors. theta energy: -21.418
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: 6, replica: 8
=====================================
Write number: 397
Temperature: 1.150000
Total energy: -320.632311 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.632311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.395812 (E_RNA)
where:
Base-Base interactions energy: -214.256
where: short stacking energy: -76.691
Base-Backbone interact. energy: -1.145
local terms energy: -125.994674
where:
bonds (distance) C4'-P energy: -29.415
bonds (distance) P-C4' energy: -31.200
flat angles C4'-P-C4' energy: -33.107
flat angles P-C4'-P energy: -17.164
tors. eta vs tors. theta energy: -15.109
Dist. restrs. and SS energy: 20.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 397
Temperature: 1.200000
Total energy: -306.475721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.475721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.460491 (E_RNA)
where:
Base-Base interactions energy: -198.420
where: short stacking energy: -86.351
Base-Backbone interact. energy: -0.595
local terms energy: -119.564992
where:
bonds (distance) C4'-P energy: -26.982
bonds (distance) P-C4' energy: -32.936
flat angles C4'-P-C4' energy: -25.708
flat angles P-C4'-P energy: -19.318
tors. eta vs tors. theta energy: -14.621
Dist. restrs. and SS energy: 11.985 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 397
Temperature: 1.250000
Total energy: -212.974675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.974675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.482234 (E_RNA)
where:
Base-Base interactions energy: -126.035
where: short stacking energy: -71.654
Base-Backbone interact. energy: -2.064
local terms energy: -109.382600
where:
bonds (distance) C4'-P energy: -31.567
bonds (distance) P-C4' energy: -32.238
flat angles C4'-P-C4' energy: -27.534
flat angles P-C4'-P energy: -12.930
tors. eta vs tors. theta energy: -5.114
Dist. restrs. and SS energy: 24.508 (S_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: 397
Temperature: 1.300000
Total energy: -222.927226 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.927226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -243.772912 (E_RNA)
where:
Base-Base interactions energy: -130.307
where: short stacking energy: -52.883
Base-Backbone interact. energy: 0.193
local terms energy: -113.659415
where:
bonds (distance) C4'-P energy: -26.770
bonds (distance) P-C4' energy: -26.743
flat angles C4'-P-C4' energy: -29.031
flat angles P-C4'-P energy: -19.587
tors. eta vs tors. theta energy: -11.530
Dist. restrs. and SS energy: 20.846 (S_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: 397
Temperature: 1.350000
Total energy: -134.898282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.898282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -149.553602 (E_RNA)
where:
Base-Base interactions energy: -51.439
where: short stacking energy: -36.166
Base-Backbone interact. energy: -0.297
local terms energy: -97.817107
where:
bonds (distance) C4'-P energy: -31.486
bonds (distance) P-C4' energy: -33.440
flat angles C4'-P-C4' energy: -26.108
flat angles P-C4'-P energy: -10.400
tors. eta vs tors. theta energy: 3.617
Dist. restrs. and SS energy: 14.655 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 398
Temperature: 0.900000
Total energy: -548.071654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.071654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -561.781508 (E_RNA)
where:
Base-Base interactions energy: -391.647
where: short stacking energy: -146.779
Base-Backbone interact. energy: -2.786
local terms energy: -167.348580
where:
bonds (distance) C4'-P energy: -29.291
bonds (distance) P-C4' energy: -36.268
flat angles C4'-P-C4' energy: -34.519
flat angles P-C4'-P energy: -22.962
tors. eta vs tors. theta energy: -44.309
Dist. restrs. and SS energy: 13.710 (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: 9
=====================================
Write number: 398
Temperature: 0.950000
Total energy: -463.199384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.199384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.638738 (E_RNA)
where:
Base-Base interactions energy: -316.342
where: short stacking energy: -134.391
Base-Backbone interact. energy: -0.489
local terms energy: -159.483091
where:
bonds (distance) C4'-P energy: -32.654
bonds (distance) P-C4' energy: -34.359
flat angles C4'-P-C4' energy: -35.410
flat angles P-C4'-P energy: -18.307
tors. eta vs tors. theta energy: -38.753
Dist. restrs. and SS energy: 12.439 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 398
Temperature: 1.000000
Total energy: -516.382783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.382783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.463631 (E_RNA)
where:
Base-Base interactions energy: -367.624
where: short stacking energy: -151.782
Base-Backbone interact. energy: 0.298
local terms energy: -161.137434
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -28.998
flat angles C4'-P-C4' energy: -34.792
flat angles P-C4'-P energy: -25.569
tors. eta vs tors. theta energy: -45.135
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: 4, replica: 3
=====================================
Write number: 398
Temperature: 1.050000
Total energy: -434.638284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.638284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.633693 (E_RNA)
where:
Base-Base interactions energy: -303.397
where: short stacking energy: -123.436
Base-Backbone interact. energy: -0.749
local terms energy: -138.487479
where:
bonds (distance) C4'-P energy: -22.802
bonds (distance) P-C4' energy: -25.398
flat angles C4'-P-C4' energy: -35.857
flat angles P-C4'-P energy: -20.666
tors. eta vs tors. theta energy: -33.764
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: 5, replica: 10
=====================================
Write number: 398
Temperature: 1.100000
Total energy: -370.384101 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.384101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.395946 (E_RNA)
where:
Base-Base interactions energy: -256.685
where: short stacking energy: -99.780
Base-Backbone interact. energy: -1.193
local terms energy: -132.517150
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -24.359
flat angles C4'-P-C4' energy: -34.554
flat angles P-C4'-P energy: -26.587
tors. eta vs tors. theta energy: -24.679
Dist. restrs. and SS energy: 20.012 (S_DIST_RNA)
chem. 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: -326.658398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.658398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.635772 (E_RNA)
where:
Base-Base interactions energy: -236.817
where: short stacking energy: -97.767
Base-Backbone interact. energy: 0.989
local terms energy: -112.808045
where:
bonds (distance) C4'-P energy: -24.987
bonds (distance) P-C4' energy: -19.701
flat angles C4'-P-C4' energy: -35.512
flat angles P-C4'-P energy: -21.727
tors. eta vs tors. theta energy: -10.881
Dist. restrs. and SS energy: 21.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 398
Temperature: 1.200000
Total energy: -272.663740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.663740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.314076 (E_RNA)
where:
Base-Base interactions energy: -173.398
where: short stacking energy: -77.602
Base-Backbone interact. energy: 2.645
local terms energy: -116.560774
where:
bonds (distance) C4'-P energy: -22.635
bonds (distance) P-C4' energy: -35.088
flat angles C4'-P-C4' energy: -24.688
flat angles P-C4'-P energy: -16.967
tors. eta vs tors. theta energy: -17.183
Dist. restrs. and SS energy: 14.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 398
Temperature: 1.250000
Total energy: -249.983551 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -249.983551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.586031 (E_RNA)
where:
Base-Base interactions energy: -158.230
where: short stacking energy: -69.723
Base-Backbone interact. energy: -1.907
local terms energy: -103.448797
where:
bonds (distance) C4'-P energy: -28.259
bonds (distance) P-C4' energy: -26.484
flat angles C4'-P-C4' energy: -27.587
flat angles P-C4'-P energy: -7.004
tors. eta vs tors. theta energy: -14.115
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: 5
=====================================
Write number: 398
Temperature: 1.300000
Total energy: -238.672680 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.672680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -255.390414 (E_RNA)
where:
Base-Base interactions energy: -148.333
where: short stacking energy: -67.312
Base-Backbone interact. energy: -1.208
local terms energy: -105.849567
where:
bonds (distance) C4'-P energy: -34.379
bonds (distance) P-C4' energy: -25.870
flat angles C4'-P-C4' energy: -18.857
flat angles P-C4'-P energy: -23.961
tors. eta vs tors. theta energy: -2.783
Dist. restrs. and SS energy: 16.718 (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: 6
=====================================
Write number: 398
Temperature: 1.350000
Total energy: -150.898441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.898441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.416961 (E_RNA)
where:
Base-Base interactions energy: -79.389
where: short stacking energy: -44.301
Base-Backbone interact. energy: -1.036
local terms energy: -87.991832
where:
bonds (distance) C4'-P energy: -24.367
bonds (distance) P-C4' energy: -28.076
flat angles C4'-P-C4' energy: -19.146
flat angles P-C4'-P energy: -20.351
tors. eta vs tors. theta energy: 3.948
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 399
Temperature: 0.900000
Total energy: -540.458880 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.458880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.966395 (E_RNA)
where:
Base-Base interactions energy: -385.778
where: short stacking energy: -148.184
Base-Backbone interact. energy: -2.022
local terms energy: -166.166403
where:
bonds (distance) C4'-P energy: -33.859
bonds (distance) P-C4' energy: -32.260
flat angles C4'-P-C4' energy: -34.421
flat angles P-C4'-P energy: -24.193
tors. eta vs tors. theta energy: -41.433
Dist. restrs. and SS energy: 13.508 (S_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: -516.553102 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.553102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.114797 (E_RNA)
where:
Base-Base interactions energy: -371.319
where: short stacking energy: -146.829
Base-Backbone interact. energy: -1.718
local terms energy: -157.077750
where:
bonds (distance) C4'-P energy: -26.183
bonds (distance) P-C4' energy: -33.892
flat angles C4'-P-C4' energy: -36.011
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -40.426
Dist. restrs. and SS energy: 13.562 (S_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: 399
Temperature: 1.000000
Total energy: -473.023911 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.023911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.295407 (E_RNA)
where:
Base-Base interactions energy: -329.922
where: short stacking energy: -150.914
Base-Backbone interact. energy: -2.086
local terms energy: -154.286872
where:
bonds (distance) C4'-P energy: -35.022
bonds (distance) P-C4' energy: -35.636
flat angles C4'-P-C4' energy: -30.969
flat angles P-C4'-P energy: -12.676
tors. eta vs tors. theta energy: -39.984
Dist. restrs. and SS energy: 13.271 (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: 399
Temperature: 1.050000
Total energy: -433.241087 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -433.241087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.345585 (E_RNA)
where:
Base-Base interactions energy: -284.121
where: short stacking energy: -124.683
Base-Backbone interact. energy: -1.021
local terms energy: -157.203825
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -33.652
flat angles C4'-P-C4' energy: -36.467
flat angles P-C4'-P energy: -17.435
tors. eta vs tors. theta energy: -37.471
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: 5, replica: 10
=====================================
Write number: 399
Temperature: 1.100000
Total energy: -391.758079 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.758079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.258818 (E_RNA)
where:
Base-Base interactions energy: -274.103
where: short stacking energy: -99.682
Base-Backbone interact. energy: -0.570
local terms energy: -131.585134
where:
bonds (distance) C4'-P energy: -30.278
bonds (distance) P-C4' energy: -35.983
flat angles C4'-P-C4' energy: -25.638
flat angles P-C4'-P energy: -22.919
tors. eta vs tors. theta energy: -16.768
Dist. restrs. and SS energy: 14.501 (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: 8
=====================================
Write number: 399
Temperature: 1.150000
Total energy: -343.695686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.695686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -362.373686 (E_RNA)
where:
Base-Base interactions energy: -231.346
where: short stacking energy: -98.870
Base-Backbone interact. energy: 1.512
local terms energy: -132.539172
where:
bonds (distance) C4'-P energy: -30.047
bonds (distance) P-C4' energy: -33.060
flat angles C4'-P-C4' energy: -27.360
flat angles P-C4'-P energy: -20.918
tors. eta vs tors. theta energy: -21.155
Dist. restrs. and SS energy: 18.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 399
Temperature: 1.200000
Total energy: -303.691933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.691933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.692879 (E_RNA)
where:
Base-Base interactions energy: -203.899
where: short stacking energy: -92.710
Base-Backbone interact. energy: 1.276
local terms energy: -112.070195
where:
bonds (distance) C4'-P energy: -13.947
bonds (distance) P-C4' energy: -29.545
flat angles C4'-P-C4' energy: -26.509
flat angles P-C4'-P energy: -27.547
tors. eta vs tors. theta energy: -14.523
Dist. restrs. and SS energy: 11.001 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 399
Temperature: 1.250000
Total energy: -251.321054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -251.321054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.417044 (E_RNA)
where:
Base-Base interactions energy: -157.125
where: short stacking energy: -68.084
Base-Backbone interact. energy: -0.213
local terms energy: -111.079271
where:
bonds (distance) C4'-P energy: -21.218
bonds (distance) P-C4' energy: -24.072
flat angles C4'-P-C4' energy: -22.808
flat angles P-C4'-P energy: -26.369
tors. eta vs tors. theta energy: -16.612
Dist. restrs. and SS energy: 17.096 (S_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: 399
Temperature: 1.300000
Total energy: -136.552502 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.552502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.755493 (E_RNA)
where:
Base-Base interactions energy: -60.305
where: short stacking energy: -43.520
Base-Backbone interact. energy: -1.814
local terms energy: -92.636396
where:
bonds (distance) C4'-P energy: -29.181
bonds (distance) P-C4' energy: -30.536
flat angles C4'-P-C4' energy: -16.551
flat angles P-C4'-P energy: -14.589
tors. eta vs tors. theta energy: -1.779
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: 10, replica: 6
=====================================
Write number: 399
Temperature: 1.350000
Total energy: -127.251121 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -127.251121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.426041 (E_RNA)
where:
Base-Base interactions energy: -60.609
where: short stacking energy: -37.988
Base-Backbone interact. energy: -0.654
local terms energy: -85.162904
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -27.381
flat angles C4'-P-C4' energy: -24.441
flat angles P-C4'-P energy: -8.494
tors. eta vs tors. theta energy: 1.944
Dist. restrs. and SS energy: 19.175 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 400
Temperature: 0.900000
Total energy: -541.607905 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.607905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.425155 (E_RNA)
where:
Base-Base interactions energy: -370.008
where: short stacking energy: -159.001
Base-Backbone interact. energy: -0.802
local terms energy: -183.615275
where:
bonds (distance) C4'-P energy: -31.067
bonds (distance) P-C4' energy: -35.105
flat angles C4'-P-C4' energy: -41.513
flat angles P-C4'-P energy: -26.480
tors. eta vs tors. theta energy: -49.450
Dist. restrs. and SS energy: 12.817 (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: 4
=====================================
Write number: 400
Temperature: 0.950000
Total energy: -530.895714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.895714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.486012 (E_RNA)
where:
Base-Base interactions energy: -386.457
where: short stacking energy: -151.387
Base-Backbone interact. energy: -1.812
local terms energy: -157.217277
where:
bonds (distance) C4'-P energy: -14.574
bonds (distance) P-C4' energy: -36.777
flat angles C4'-P-C4' energy: -36.682
flat angles P-C4'-P energy: -23.618
tors. eta vs tors. theta energy: -45.567
Dist. restrs. and SS energy: 14.590 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 400
Temperature: 1.000000
Total energy: -479.435485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.435485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.165839 (E_RNA)
where:
Base-Base interactions energy: -334.060
where: short stacking energy: -135.345
Base-Backbone interact. energy: -1.170
local terms energy: -158.935775
where:
bonds (distance) C4'-P energy: -26.846
bonds (distance) P-C4' energy: -32.563
flat angles C4'-P-C4' energy: -34.848
flat angles P-C4'-P energy: -22.100
tors. eta vs tors. theta energy: -42.579
Dist. restrs. and SS energy: 14.730 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 400
Temperature: 1.050000
Total energy: -437.197251 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.197251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -450.096027 (E_RNA)
where:
Base-Base interactions energy: -285.999
where: short stacking energy: -121.299
Base-Backbone interact. energy: -1.334
local terms energy: -162.762784
where:
bonds (distance) C4'-P energy: -32.972
bonds (distance) P-C4' energy: -29.768
flat angles C4'-P-C4' energy: -37.911
flat angles P-C4'-P energy: -22.224
tors. eta vs tors. theta energy: -39.888
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: 5, replica: 8
=====================================
Write number: 400
Temperature: 1.100000
Total energy: -357.811263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.811263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.026859 (E_RNA)
where:
Base-Base interactions energy: -234.987
where: short stacking energy: -105.971
Base-Backbone interact. energy: -0.716
local terms energy: -135.324034
where:
bonds (distance) C4'-P energy: -23.341
bonds (distance) P-C4' energy: -36.633
flat angles C4'-P-C4' energy: -30.188
flat angles P-C4'-P energy: -18.736
tors. eta vs tors. theta energy: -26.425
Dist. restrs. and SS energy: 13.216 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 400
Temperature: 1.150000
Total energy: -368.772000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.772000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.124558 (E_RNA)
where:
Base-Base interactions energy: -252.718
where: short stacking energy: -90.755
Base-Backbone interact. energy: 0.810
local terms energy: -127.216829
where:
bonds (distance) C4'-P energy: -22.714
bonds (distance) P-C4' energy: -30.040
flat angles C4'-P-C4' energy: -35.267
flat angles P-C4'-P energy: -21.029
tors. eta vs tors. theta energy: -18.167
Dist. restrs. and SS energy: 10.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 400
Temperature: 1.200000
Total energy: -267.158534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.158534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.511225 (E_RNA)
where:
Base-Base interactions energy: -162.066
where: short stacking energy: -76.399
Base-Backbone interact. energy: -0.358
local terms energy: -118.086776
where:
bonds (distance) C4'-P energy: -21.996
bonds (distance) P-C4' energy: -35.793
flat angles C4'-P-C4' energy: -25.687
flat angles P-C4'-P energy: -22.884
tors. eta vs tors. theta energy: -11.727
Dist. restrs. and SS energy: 13.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 400
Temperature: 1.250000
Total energy: -283.974240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.974240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.048617 (E_RNA)
where:
Base-Base interactions energy: -175.430
where: short stacking energy: -74.237
Base-Backbone interact. energy: -1.771
local terms energy: -114.848371
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -30.966
flat angles C4'-P-C4' energy: -17.924
flat angles P-C4'-P energy: -24.466
tors. eta vs tors. theta energy: -15.082
Dist. restrs. and SS energy: 8.074 (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: 6
=====================================
Write number: 400
Temperature: 1.300000
Total energy: -184.081172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.081172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.131272 (E_RNA)
where:
Base-Base interactions energy: -97.474
where: short stacking energy: -51.641
Base-Backbone interact. energy: 5.926
local terms energy: -110.583144
where:
bonds (distance) C4'-P energy: -25.264
bonds (distance) P-C4' energy: -33.832
flat angles C4'-P-C4' energy: -31.712
flat angles P-C4'-P energy: -16.330
tors. eta vs tors. theta energy: -3.446
Dist. restrs. and SS energy: 18.050 (S_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: 400
Temperature: 1.350000
Total energy: -150.649049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.649049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.326089 (E_RNA)
where:
Base-Base interactions energy: -63.033
where: short stacking energy: -35.271
Base-Backbone interact. energy: -1.430
local terms energy: -103.863505
where:
bonds (distance) C4'-P energy: -29.392
bonds (distance) P-C4' energy: -29.194
flat angles C4'-P-C4' energy: -23.697
flat angles P-C4'-P energy: -20.769
tors. eta vs tors. theta energy: -0.811
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 401
Temperature: 0.900000
Total energy: -524.225940 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.225940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.525520 (E_RNA)
where:
Base-Base interactions energy: -367.027
where: short stacking energy: -163.705
Base-Backbone interact. energy: -1.219
local terms energy: -169.279030
where:
bonds (distance) C4'-P energy: -24.617
bonds (distance) P-C4' energy: -38.107
flat angles C4'-P-C4' energy: -36.635
flat angles P-C4'-P energy: -20.565
tors. eta vs tors. theta energy: -49.355
Dist. restrs. and SS energy: 13.300 (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: 4
=====================================
Write number: 401
Temperature: 0.950000
Total energy: -524.087572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.087572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.247447 (E_RNA)
where:
Base-Base interactions energy: -369.623
where: short stacking energy: -147.778
Base-Backbone interact. energy: -2.449
local terms energy: -166.175179
where:
bonds (distance) C4'-P energy: -30.741
bonds (distance) P-C4' energy: -27.968
flat angles C4'-P-C4' energy: -35.868
flat angles P-C4'-P energy: -23.855
tors. eta vs tors. theta energy: -47.742
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: 3, replica: 9
=====================================
Write number: 401
Temperature: 1.000000
Total energy: -479.309740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.309740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.437048 (E_RNA)
where:
Base-Base interactions energy: -336.914
where: short stacking energy: -138.486
Base-Backbone interact. energy: 1.464
local terms energy: -158.987279
where:
bonds (distance) C4'-P energy: -29.818
bonds (distance) P-C4' energy: -28.175
flat angles C4'-P-C4' energy: -32.117
flat angles P-C4'-P energy: -24.475
tors. eta vs tors. theta energy: -44.401
Dist. restrs. and SS energy: 15.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 401
Temperature: 1.050000
Total energy: -435.576845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.576845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.920352 (E_RNA)
where:
Base-Base interactions energy: -295.778
where: short stacking energy: -123.877
Base-Backbone interact. energy: -0.698
local terms energy: -148.444467
where:
bonds (distance) C4'-P energy: -25.542
bonds (distance) P-C4' energy: -33.954
flat angles C4'-P-C4' energy: -31.911
flat angles P-C4'-P energy: -27.559
tors. eta vs tors. theta energy: -29.479
Dist. restrs. and SS energy: 9.344 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 8
=====================================
Write number: 401
Temperature: 1.100000
Total energy: -351.067814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -351.067814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -371.429971 (E_RNA)
where:
Base-Base interactions energy: -240.979
where: short stacking energy: -92.464
Base-Backbone interact. energy: -1.074
local terms energy: -129.377563
where:
bonds (distance) C4'-P energy: -30.312
bonds (distance) P-C4' energy: -34.468
flat angles C4'-P-C4' energy: -30.227
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: -19.377
Dist. restrs. and SS energy: 20.362 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 10
=====================================
Write number: 401
Temperature: 1.150000
Total energy: -404.310599 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -404.310599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.425755 (E_RNA)
where:
Base-Base interactions energy: -284.108
where: short stacking energy: -101.938
Base-Backbone interact. energy: -1.312
local terms energy: -135.004942
where:
bonds (distance) C4'-P energy: -26.235
bonds (distance) P-C4' energy: -32.276
flat angles C4'-P-C4' energy: -33.870
flat angles P-C4'-P energy: -18.778
tors. eta vs tors. theta energy: -23.845
Dist. restrs. and SS energy: 16.115 (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: 2
=====================================
Write number: 401
Temperature: 1.200000
Total energy: -238.010215 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -238.010215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -252.774238 (E_RNA)
where:
Base-Base interactions energy: -139.243
where: short stacking energy: -58.878
Base-Backbone interact. energy: 0.291
local terms energy: -113.822316
where:
bonds (distance) C4'-P energy: -25.994
bonds (distance) P-C4' energy: -31.508
flat angles C4'-P-C4' energy: -28.441
flat angles P-C4'-P energy: -21.876
tors. eta vs tors. theta energy: -6.004
Dist. restrs. and SS energy: 14.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 401
Temperature: 1.250000
Total energy: -272.761419 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.761419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.685340 (E_RNA)
where:
Base-Base interactions energy: -165.124
where: short stacking energy: -61.247
Base-Backbone interact. energy: 1.870
local terms energy: -121.431124
where:
bonds (distance) C4'-P energy: -34.221
bonds (distance) P-C4' energy: -30.829
flat angles C4'-P-C4' energy: -27.836
flat angles P-C4'-P energy: -14.858
tors. eta vs tors. theta energy: -13.687
Dist. restrs. and SS energy: 11.924 (S_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: 401
Temperature: 1.300000
Total energy: -165.602241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.602241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.122543 (E_RNA)
where:
Base-Base interactions energy: -90.321
where: short stacking energy: -47.910
Base-Backbone interact. energy: -1.513
local terms energy: -85.288624
where:
bonds (distance) C4'-P energy: -25.988
bonds (distance) P-C4' energy: -31.487
flat angles C4'-P-C4' energy: -18.170
flat angles P-C4'-P energy: -10.037
tors. eta vs tors. theta energy: 0.393
Dist. restrs. and SS energy: 11.520 (S_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: 401
Temperature: 1.350000
Total energy: -144.167132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.167132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.030015 (E_RNA)
where:
Base-Base interactions energy: -61.685
where: short stacking energy: -43.466
Base-Backbone interact. energy: 2.391
local terms energy: -98.466880
where:
bonds (distance) C4'-P energy: -27.117
bonds (distance) P-C4' energy: -19.622
flat angles C4'-P-C4' energy: -27.792
flat angles P-C4'-P energy: -22.901
tors. eta vs tors. theta energy: -1.034
Dist. restrs. and SS energy: 12.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.730 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 402
Temperature: 0.900000
Total energy: -523.148010 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.148010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.502235 (E_RNA)
where:
Base-Base interactions energy: -360.274
where: short stacking energy: -144.320
Base-Backbone interact. energy: -3.696
local terms energy: -171.532169
where:
bonds (distance) C4'-P energy: -31.511
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -34.168
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -45.257
Dist. restrs. and SS energy: 12.354 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 402
Temperature: 0.950000
Total energy: -523.961467 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.961467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.452647 (E_RNA)
where:
Base-Base interactions energy: -370.816
where: short stacking energy: -153.043
Base-Backbone interact. energy: -1.737
local terms energy: -164.899788
where:
bonds (distance) C4'-P energy: -31.730
bonds (distance) P-C4' energy: -33.876
flat angles C4'-P-C4' energy: -35.895
flat angles P-C4'-P energy: -22.471
tors. eta vs tors. theta energy: -40.928
Dist. restrs. and SS energy: 13.491 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 3
=====================================
Write number: 402
Temperature: 1.000000
Total energy: -457.617852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.617852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.288941 (E_RNA)
where:
Base-Base interactions energy: -319.869
where: short stacking energy: -133.221
Base-Backbone interact. energy: -0.832
local terms energy: -147.588374
where:
bonds (distance) C4'-P energy: -23.199
bonds (distance) P-C4' energy: -35.036
flat angles C4'-P-C4' energy: -37.351
flat angles P-C4'-P energy: -16.728
tors. eta vs tors. theta energy: -35.274
Dist. restrs. and SS energy: 10.671 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 402
Temperature: 1.050000
Total energy: -460.353385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.353385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.516353 (E_RNA)
where:
Base-Base interactions energy: -323.435
where: short stacking energy: -128.341
Base-Backbone interact. energy: -0.630
local terms energy: -152.451013
where:
bonds (distance) C4'-P energy: -33.995
bonds (distance) P-C4' energy: -28.404
flat angles C4'-P-C4' energy: -34.489
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -34.560
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: 5, replica: 10
=====================================
Write number: 402
Temperature: 1.100000
Total energy: -437.247649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.247649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.197937 (E_RNA)
where:
Base-Base interactions energy: -300.344
where: short stacking energy: -110.986
Base-Backbone interact. energy: -0.635
local terms energy: -144.218531
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -35.789
flat angles C4'-P-C4' energy: -32.469
flat angles P-C4'-P energy: -21.095
tors. eta vs tors. theta energy: -27.298
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: 6, replica: 8
=====================================
Write number: 402
Temperature: 1.150000
Total energy: -322.581138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -322.581138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.787715 (E_RNA)
where:
Base-Base interactions energy: -212.325
where: short stacking energy: -89.846
Base-Backbone interact. energy: -2.128
local terms energy: -118.335334
where:
bonds (distance) C4'-P energy: -20.138
bonds (distance) P-C4' energy: -35.727
flat angles C4'-P-C4' energy: -25.980
flat angles P-C4'-P energy: -18.195
tors. eta vs tors. theta energy: -18.296
Dist. restrs. and SS energy: 10.207 (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: 7
=====================================
Write number: 402
Temperature: 1.200000
Total energy: -293.389567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.389567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -306.914680 (E_RNA)
where:
Base-Base interactions energy: -189.002
where: short stacking energy: -87.800
Base-Backbone interact. energy: -2.360
local terms energy: -115.553327
where:
bonds (distance) C4'-P energy: -22.974
bonds (distance) P-C4' energy: -25.653
flat angles C4'-P-C4' energy: -26.841
flat angles P-C4'-P energy: -19.191
tors. eta vs tors. theta energy: -20.893
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: 8, replica: 2
=====================================
Write number: 402
Temperature: 1.250000
Total energy: -267.100793 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -267.100793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.596107 (E_RNA)
where:
Base-Base interactions energy: -178.823
where: short stacking energy: -88.072
Base-Backbone interact. energy: 0.807
local terms energy: -102.580116
where:
bonds (distance) C4'-P energy: -22.398
bonds (distance) P-C4' energy: -22.622
flat angles C4'-P-C4' energy: -27.557
flat angles P-C4'-P energy: -13.234
tors. eta vs tors. theta energy: -16.770
Dist. restrs. and SS energy: 13.495 (S_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: 402
Temperature: 1.300000
Total energy: -155.299287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.299287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.946517 (E_RNA)
where:
Base-Base interactions energy: -69.404
where: short stacking energy: -43.844
Base-Backbone interact. energy: -0.164
local terms energy: -100.378118
where:
bonds (distance) C4'-P energy: -32.131
bonds (distance) P-C4' energy: -26.348
flat angles C4'-P-C4' energy: -21.311
flat angles P-C4'-P energy: -16.779
tors. eta vs tors. theta energy: -3.810
Dist. restrs. and SS energy: 14.647 (S_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: 402
Temperature: 1.350000
Total energy: -161.309085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.309085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.402894 (E_RNA)
where:
Base-Base interactions energy: -93.762
where: short stacking energy: -50.522
Base-Backbone interact. energy: 4.743
local terms energy: -86.383802
where:
bonds (distance) C4'-P energy: -23.748
bonds (distance) P-C4' energy: -32.364
flat angles C4'-P-C4' energy: -15.292
flat angles P-C4'-P energy: -7.735
tors. eta vs tors. theta energy: -7.245
Dist. restrs. and SS energy: 14.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 403
Temperature: 0.900000
Total energy: -532.302706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.302706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.661754 (E_RNA)
where:
Base-Base interactions energy: -380.437
where: short stacking energy: -161.475
Base-Backbone interact. energy: 1.688
local terms energy: -168.912621
where:
bonds (distance) C4'-P energy: -33.717
bonds (distance) P-C4' energy: -31.854
flat angles C4'-P-C4' energy: -33.842
flat angles P-C4'-P energy: -20.628
tors. eta vs tors. theta energy: -48.872
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: 2, replica: 1
=====================================
Write number: 403
Temperature: 0.950000
Total energy: -538.643328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.643328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.610966 (E_RNA)
where:
Base-Base interactions energy: -378.824
where: short stacking energy: -153.624
Base-Backbone interact. energy: -1.232
local terms energy: -170.555378
where:
bonds (distance) C4'-P energy: -38.117
bonds (distance) P-C4' energy: -27.247
flat angles C4'-P-C4' energy: -36.135
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: -48.969
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: 3, replica: 3
=====================================
Write number: 403
Temperature: 1.000000
Total energy: -460.390589 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.390589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.471461 (E_RNA)
where:
Base-Base interactions energy: -321.300
where: short stacking energy: -113.961
Base-Backbone interact. energy: -2.179
local terms energy: -149.992705
where:
bonds (distance) C4'-P energy: -31.076
bonds (distance) P-C4' energy: -27.546
flat angles C4'-P-C4' energy: -34.335
flat angles P-C4'-P energy: -26.174
tors. eta vs tors. theta energy: -30.862
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: 4, replica: 10
=====================================
Write number: 403
Temperature: 1.050000
Total energy: -462.498159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.498159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.429606 (E_RNA)
where:
Base-Base interactions energy: -330.926
where: short stacking energy: -122.143
Base-Backbone interact. energy: -0.395
local terms energy: -140.109077
where:
bonds (distance) C4'-P energy: -22.516
bonds (distance) P-C4' energy: -28.606
flat angles C4'-P-C4' energy: -31.840
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: -34.940
Dist. restrs. and SS energy: 8.931 (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: 9
=====================================
Write number: 403
Temperature: 1.100000
Total energy: -437.164400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -437.164400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.859454 (E_RNA)
where:
Base-Base interactions energy: -317.346
where: short stacking energy: -136.849
Base-Backbone interact. energy: 4.117
local terms energy: -148.631106
where:
bonds (distance) C4'-P energy: -28.517
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -36.349
flat angles P-C4'-P energy: -22.293
tors. eta vs tors. theta energy: -31.054
Dist. restrs. and SS energy: 24.695 (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: 8
=====================================
Write number: 403
Temperature: 1.150000
Total energy: -314.964857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.964857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.350445 (E_RNA)
where:
Base-Base interactions energy: -220.554
where: short stacking energy: -95.834
Base-Backbone interact. energy: 0.662
local terms energy: -109.457794
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -29.888
flat angles C4'-P-C4' energy: -26.047
flat angles P-C4'-P energy: -10.959
tors. eta vs tors. theta energy: -16.120
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: 7, replica: 7
=====================================
Write number: 403
Temperature: 1.200000
Total energy: -307.029673 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.029673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -322.205326 (E_RNA)
where:
Base-Base interactions energy: -201.863
where: short stacking energy: -102.731
Base-Backbone interact. energy: -0.960
local terms energy: -119.382658
where:
bonds (distance) C4'-P energy: -21.095
bonds (distance) P-C4' energy: -30.268
flat angles C4'-P-C4' energy: -26.222
flat angles P-C4'-P energy: -16.413
tors. eta vs tors. theta energy: -25.384
Dist. restrs. and SS energy: 15.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 403
Temperature: 1.250000
Total energy: -205.658617 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.658617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -220.908120 (E_RNA)
where:
Base-Base interactions energy: -105.724
where: short stacking energy: -55.814
Base-Backbone interact. energy: -1.343
local terms energy: -113.840578
where:
bonds (distance) C4'-P energy: -33.089
bonds (distance) P-C4' energy: -33.795
flat angles C4'-P-C4' energy: -28.848
flat angles P-C4'-P energy: -14.005
tors. eta vs tors. theta energy: -4.104
Dist. restrs. and SS energy: 15.250 (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: 5
=====================================
Write number: 403
Temperature: 1.300000
Total energy: -176.667436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.667436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.301826 (E_RNA)
where:
Base-Base interactions energy: -73.047
where: short stacking energy: -41.968
Base-Backbone interact. energy: -1.124
local terms energy: -115.130526
where:
bonds (distance) C4'-P energy: -31.104
bonds (distance) P-C4' energy: -34.214
flat angles C4'-P-C4' energy: -29.821
flat angles P-C4'-P energy: -13.190
tors. eta vs tors. theta energy: -6.801
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: 10, replica: 6
=====================================
Write number: 403
Temperature: 1.350000
Total energy: -165.917919 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.917919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.114095 (E_RNA)
where:
Base-Base interactions energy: -70.988
where: short stacking energy: -42.933
Base-Backbone interact. energy: 1.472
local terms energy: -106.598481
where:
bonds (distance) C4'-P energy: -28.639
bonds (distance) P-C4' energy: -27.961
flat angles C4'-P-C4' energy: -26.357
flat angles P-C4'-P energy: -13.665
tors. eta vs tors. theta energy: -9.977
Dist. restrs. and SS energy: 10.196 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 404
Temperature: 0.900000
Total energy: -519.976992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.976992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.166221 (E_RNA)
where:
Base-Base interactions energy: -365.678
where: short stacking energy: -141.229
Base-Backbone interact. energy: -3.890
local terms energy: -163.598256
where:
bonds (distance) C4'-P energy: -32.206
bonds (distance) P-C4' energy: -30.328
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -19.313
tors. eta vs tors. theta energy: -47.338
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: 404
Temperature: 0.950000
Total energy: -529.299453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.299453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.448988 (E_RNA)
where:
Base-Base interactions energy: -381.432
where: short stacking energy: -131.378
Base-Backbone interact. energy: -0.301
local terms energy: -161.715786
where:
bonds (distance) C4'-P energy: -29.254
bonds (distance) P-C4' energy: -34.390
flat angles C4'-P-C4' energy: -32.789
flat angles P-C4'-P energy: -26.578
tors. eta vs tors. theta energy: -38.704
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: 3, replica: 10
=====================================
Write number: 404
Temperature: 1.000000
Total energy: -487.742173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.742173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.286005 (E_RNA)
where:
Base-Base interactions energy: -339.108
where: short stacking energy: -121.774
Base-Backbone interact. energy: -0.130
local terms energy: -157.047895
where:
bonds (distance) C4'-P energy: -32.790
bonds (distance) P-C4' energy: -33.520
flat angles C4'-P-C4' energy: -34.738
flat angles P-C4'-P energy: -21.542
tors. eta vs tors. theta energy: -34.458
Dist. restrs. and SS energy: 8.544 (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: 3
=====================================
Write number: 404
Temperature: 1.050000
Total energy: -450.756039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.756039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.308561 (E_RNA)
where:
Base-Base interactions energy: -310.338
where: short stacking energy: -111.269
Base-Backbone interact. energy: -1.054
local terms energy: -151.916483
where:
bonds (distance) C4'-P energy: -31.466
bonds (distance) P-C4' energy: -28.553
flat angles C4'-P-C4' energy: -34.423
flat angles P-C4'-P energy: -24.497
tors. eta vs tors. theta energy: -32.979
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: 5, replica: 9
=====================================
Write number: 404
Temperature: 1.100000
Total energy: -446.581561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.581561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.692277 (E_RNA)
where:
Base-Base interactions energy: -312.015
where: short stacking energy: -139.416
Base-Backbone interact. energy: 0.132
local terms energy: -154.808506
where:
bonds (distance) C4'-P energy: -31.543
bonds (distance) P-C4' energy: -24.171
flat angles C4'-P-C4' energy: -36.844
flat angles P-C4'-P energy: -24.597
tors. eta vs tors. theta energy: -37.654
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: 6, replica: 8
=====================================
Write number: 404
Temperature: 1.150000
Total energy: -308.121160 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.121160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.478414 (E_RNA)
where:
Base-Base interactions energy: -205.937
where: short stacking energy: -95.043
Base-Backbone interact. energy: 0.678
local terms energy: -116.797130
where:
bonds (distance) C4'-P energy: -34.647
bonds (distance) P-C4' energy: -31.403
flat angles C4'-P-C4' energy: -17.039
flat angles P-C4'-P energy: -17.644
tors. eta vs tors. theta energy: -16.064
Dist. restrs. and SS energy: 13.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 404
Temperature: 1.200000
Total energy: -341.357227 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -341.357227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.401329 (E_RNA)
where:
Base-Base interactions energy: -211.857
where: short stacking energy: -91.803
Base-Backbone interact. energy: -0.017
local terms energy: -137.527039
where:
bonds (distance) C4'-P energy: -30.615
bonds (distance) P-C4' energy: -33.323
flat angles C4'-P-C4' energy: -34.437
flat angles P-C4'-P energy: -19.874
tors. eta vs tors. theta energy: -19.279
Dist. restrs. and SS energy: 8.044 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 404
Temperature: 1.250000
Total energy: -220.577322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -220.577322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.856919 (E_RNA)
where:
Base-Base interactions energy: -107.471
where: short stacking energy: -56.977
Base-Backbone interact. energy: 1.539
local terms energy: -131.924631
where:
bonds (distance) C4'-P energy: -31.491
bonds (distance) P-C4' energy: -38.466
flat angles C4'-P-C4' energy: -24.491
flat angles P-C4'-P energy: -25.650
tors. eta vs tors. theta energy: -11.828
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: 9, replica: 5
=====================================
Write number: 404
Temperature: 1.300000
Total energy: -161.994505 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.994505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.317679 (E_RNA)
where:
Base-Base interactions energy: -80.808
where: short stacking energy: -38.063
Base-Backbone interact. energy: -0.715
local terms energy: -88.793765
where:
bonds (distance) C4'-P energy: -26.978
bonds (distance) P-C4' energy: -30.445
flat angles C4'-P-C4' energy: -21.766
flat angles P-C4'-P energy: -12.033
tors. eta vs tors. theta energy: 2.428
Dist. restrs. and SS energy: 8.323 (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: 6
=====================================
Write number: 404
Temperature: 1.350000
Total energy: -152.446436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.446436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.191695 (E_RNA)
where:
Base-Base interactions energy: -75.256
where: short stacking energy: -55.491
Base-Backbone interact. energy: -0.981
local terms energy: -92.954558
where:
bonds (distance) C4'-P energy: -30.746
bonds (distance) P-C4' energy: -30.018
flat angles C4'-P-C4' energy: -20.547
flat angles P-C4'-P energy: -5.870
tors. eta vs tors. theta energy: -5.773
Dist. restrs. and SS energy: 16.745 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 405
Temperature: 0.900000
Total energy: -528.503628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.503628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.142080 (E_RNA)
where:
Base-Base interactions energy: -370.154
where: short stacking energy: -142.755
Base-Backbone interact. energy: 2.876
local terms energy: -172.863178
where:
bonds (distance) C4'-P energy: -35.230
bonds (distance) P-C4' energy: -36.518
flat angles C4'-P-C4' energy: -29.157
flat angles P-C4'-P energy: -24.711
tors. eta vs tors. theta energy: -47.248
Dist. restrs. and SS energy: 11.638 (S_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: 405
Temperature: 0.950000
Total energy: -540.041508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.041508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -555.187369 (E_RNA)
where:
Base-Base interactions energy: -381.226
where: short stacking energy: -155.708
Base-Backbone interact. energy: 1.282
local terms energy: -175.243269
where:
bonds (distance) C4'-P energy: -37.055
bonds (distance) P-C4' energy: -36.236
flat angles C4'-P-C4' energy: -37.538
flat angles P-C4'-P energy: -18.031
tors. eta vs tors. theta energy: -46.383
Dist. restrs. and SS energy: 15.146 (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: 10
=====================================
Write number: 405
Temperature: 1.000000
Total energy: -476.643835 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.643835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.310403 (E_RNA)
where:
Base-Base interactions energy: -333.699
where: short stacking energy: -121.943
Base-Backbone interact. energy: -0.109
local terms energy: -150.502710
where:
bonds (distance) C4'-P energy: -32.025
bonds (distance) P-C4' energy: -36.676
flat angles C4'-P-C4' energy: -31.506
flat angles P-C4'-P energy: -21.997
tors. eta vs tors. theta energy: -28.300
Dist. restrs. and SS energy: 7.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 405
Temperature: 1.050000
Total energy: -457.047430 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.047430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.217658 (E_RNA)
where:
Base-Base interactions energy: -317.697
where: short stacking energy: -141.903
Base-Backbone interact. energy: -1.125
local terms energy: -157.395975
where:
bonds (distance) C4'-P energy: -27.290
bonds (distance) P-C4' energy: -37.607
flat angles C4'-P-C4' energy: -31.793
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -36.525
Dist. restrs. and SS energy: 19.170 (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: 3
=====================================
Write number: 405
Temperature: 1.100000
Total energy: -422.076228 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -422.076228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -427.884505 (E_RNA)
where:
Base-Base interactions energy: -279.078
where: short stacking energy: -107.710
Base-Backbone interact. energy: -1.166
local terms energy: -147.640003
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -30.423
flat angles C4'-P-C4' energy: -30.787
flat angles P-C4'-P energy: -24.124
tors. eta vs tors. theta energy: -31.785
Dist. restrs. and SS energy: 5.808 (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: 7
=====================================
Write number: 405
Temperature: 1.150000
Total energy: -376.147847 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.147847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.413985 (E_RNA)
where:
Base-Base interactions energy: -245.070
where: short stacking energy: -108.037
Base-Backbone interact. energy: -0.222
local terms energy: -143.122105
where:
bonds (distance) C4'-P energy: -23.455
bonds (distance) P-C4' energy: -28.915
flat angles C4'-P-C4' energy: -35.646
flat angles P-C4'-P energy: -21.744
tors. eta vs tors. theta energy: -33.363
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: 7, replica: 8
=====================================
Write number: 405
Temperature: 1.200000
Total energy: -326.443200 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.443200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.718258 (E_RNA)
where:
Base-Base interactions energy: -228.312
where: short stacking energy: -91.253
Base-Backbone interact. energy: -0.735
local terms energy: -118.670701
where:
bonds (distance) C4'-P energy: -33.606
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -15.588
flat angles P-C4'-P energy: -18.056
tors. eta vs tors. theta energy: -21.331
Dist. restrs. and SS energy: 21.275 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 405
Temperature: 1.250000
Total energy: -218.002439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.002439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.487718 (E_RNA)
where:
Base-Base interactions energy: -149.567
where: short stacking energy: -60.745
Base-Backbone interact. energy: -0.704
local terms energy: -92.217047
where:
bonds (distance) C4'-P energy: -26.442
bonds (distance) P-C4' energy: -25.713
flat angles C4'-P-C4' energy: -28.075
flat angles P-C4'-P energy: -11.382
tors. eta vs tors. theta energy: -0.604
Dist. restrs. and SS energy: 24.485 (S_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: 405
Temperature: 1.300000
Total energy: -134.217240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.217240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.867090 (E_RNA)
where:
Base-Base interactions energy: -62.243
where: short stacking energy: -33.867
Base-Backbone interact. energy: 3.088
local terms energy: -84.712392
where:
bonds (distance) C4'-P energy: -25.178
bonds (distance) P-C4' energy: -29.055
flat angles C4'-P-C4' energy: -16.999
flat angles P-C4'-P energy: -11.800
tors. eta vs tors. theta energy: -1.681
Dist. restrs. and SS energy: 9.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 405
Temperature: 1.350000
Total energy: -143.084970 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.084970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.654506 (E_RNA)
where:
Base-Base interactions energy: -70.422
where: short stacking energy: -40.786
Base-Backbone interact. energy: 2.028
local terms energy: -94.260704
where:
bonds (distance) C4'-P energy: -31.105
bonds (distance) P-C4' energy: -27.594
flat angles C4'-P-C4' energy: -24.468
flat angles P-C4'-P energy: -12.681
tors. eta vs tors. theta energy: 1.586
Dist. restrs. and SS energy: 19.570 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 406
Temperature: 0.900000
Total energy: -528.966384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.966384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.036677 (E_RNA)
where:
Base-Base interactions energy: -384.745
where: short stacking energy: -151.840
Base-Backbone interact. energy: -1.967
local terms energy: -157.324975
where:
bonds (distance) C4'-P energy: -24.019
bonds (distance) P-C4' energy: -27.873
flat angles C4'-P-C4' energy: -38.532
flat angles P-C4'-P energy: -21.179
tors. eta vs tors. theta energy: -45.722
Dist. restrs. and SS energy: 15.070 (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: 4
=====================================
Write number: 406
Temperature: 0.950000
Total energy: -522.862134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.862134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.397247 (E_RNA)
where:
Base-Base interactions energy: -362.086
where: short stacking energy: -148.977
Base-Backbone interact. energy: -2.104
local terms energy: -171.207337
where:
bonds (distance) C4'-P energy: -31.581
bonds (distance) P-C4' energy: -37.027
flat angles C4'-P-C4' energy: -31.694
flat angles P-C4'-P energy: -24.297
tors. eta vs tors. theta energy: -46.609
Dist. restrs. and SS energy: 12.535 (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: 9
=====================================
Write number: 406
Temperature: 1.000000
Total energy: -464.399113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.399113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.626804 (E_RNA)
where:
Base-Base interactions energy: -317.488
where: short stacking energy: -139.525
Base-Backbone interact. energy: -1.375
local terms energy: -156.763484
where:
bonds (distance) C4'-P energy: -33.884
bonds (distance) P-C4' energy: -30.563
flat angles C4'-P-C4' energy: -29.530
flat angles P-C4'-P energy: -22.487
tors. eta vs tors. theta energy: -40.299
Dist. restrs. and SS energy: 11.228 (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: 406
Temperature: 1.050000
Total energy: -447.908124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.908124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.430594 (E_RNA)
where:
Base-Base interactions energy: -313.614
where: short stacking energy: -113.994
Base-Backbone interact. energy: -0.498
local terms energy: -144.319190
where:
bonds (distance) C4'-P energy: -31.376
bonds (distance) P-C4' energy: -26.004
flat angles C4'-P-C4' energy: -33.553
flat angles P-C4'-P energy: -24.166
tors. eta vs tors. theta energy: -29.220
Dist. restrs. and SS energy: 10.522 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 406
Temperature: 1.100000
Total energy: -382.417335 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.417335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.741567 (E_RNA)
where:
Base-Base interactions energy: -246.914
where: short stacking energy: -115.521
Base-Backbone interact. energy: 1.984
local terms energy: -146.810973
where:
bonds (distance) C4'-P energy: -30.272
bonds (distance) P-C4' energy: -25.363
flat angles C4'-P-C4' energy: -31.686
flat angles P-C4'-P energy: -23.803
tors. eta vs tors. theta energy: -35.687
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 406
Temperature: 1.150000
Total energy: -411.810011 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.810011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -421.574147 (E_RNA)
where:
Base-Base interactions energy: -281.615
where: short stacking energy: -125.555
Base-Backbone interact. energy: -1.824
local terms energy: -138.135177
where:
bonds (distance) C4'-P energy: -29.796
bonds (distance) P-C4' energy: -31.054
flat angles C4'-P-C4' energy: -34.430
flat angles P-C4'-P energy: -12.476
tors. eta vs tors. theta energy: -30.379
Dist. restrs. and SS energy: 9.764 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 406
Temperature: 1.200000
Total energy: -313.632421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.632421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.635228 (E_RNA)
where:
Base-Base interactions energy: -205.288
where: short stacking energy: -87.390
Base-Backbone interact. energy: -0.824
local terms energy: -129.523382
where:
bonds (distance) C4'-P energy: -28.698
bonds (distance) P-C4' energy: -29.492
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -23.340
tors. eta vs tors. theta energy: -15.814
Dist. restrs. and SS energy: 22.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 406
Temperature: 1.250000
Total energy: -157.475431 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.475431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.771101 (E_RNA)
where:
Base-Base interactions energy: -57.906
where: short stacking energy: -37.286
Base-Backbone interact. energy: 0.734
local terms energy: -114.599281
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -36.736
flat angles C4'-P-C4' energy: -26.305
flat angles P-C4'-P energy: -18.811
tors. eta vs tors. theta energy: -3.420
Dist. restrs. and SS energy: 14.296 (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: 6
=====================================
Write number: 406
Temperature: 1.300000
Total energy: -134.169132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.169132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.388233 (E_RNA)
where:
Base-Base interactions energy: -56.392
where: short stacking energy: -45.871
Base-Backbone interact. energy: -1.196
local terms energy: -96.800155
where:
bonds (distance) C4'-P energy: -28.085
bonds (distance) P-C4' energy: -26.047
flat angles C4'-P-C4' energy: -25.043
flat angles P-C4'-P energy: -11.738
tors. eta vs tors. theta energy: -5.888
Dist. restrs. and SS energy: 20.219 (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: 5
=====================================
Write number: 406
Temperature: 1.350000
Total energy: -135.765498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.765498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.065115 (E_RNA)
where:
Base-Base interactions energy: -65.647
where: short stacking energy: -50.152
Base-Backbone interact. energy: 3.558
local terms energy: -87.976274
where:
bonds (distance) C4'-P energy: -24.030
bonds (distance) P-C4' energy: -28.277
flat angles C4'-P-C4' energy: -22.131
flat angles P-C4'-P energy: -19.123
tors. eta vs tors. theta energy: 5.586
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 407
Temperature: 0.900000
Total energy: -542.648320 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.648320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.296403 (E_RNA)
where:
Base-Base interactions energy: -382.364
where: short stacking energy: -150.582
Base-Backbone interact. energy: -1.323
local terms energy: -169.609169
where:
bonds (distance) C4'-P energy: -32.488
bonds (distance) P-C4' energy: -36.052
flat angles C4'-P-C4' energy: -33.688
flat angles P-C4'-P energy: -22.985
tors. eta vs tors. theta energy: -44.396
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: 2, replica: 4
=====================================
Write number: 407
Temperature: 0.950000
Total energy: -528.561096 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.561096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.865546 (E_RNA)
where:
Base-Base interactions energy: -375.448
where: short stacking energy: -166.189
Base-Backbone interact. energy: -2.386
local terms energy: -164.030971
where:
bonds (distance) C4'-P energy: -30.845
bonds (distance) P-C4' energy: -34.646
flat angles C4'-P-C4' energy: -34.004
flat angles P-C4'-P energy: -17.250
tors. eta vs tors. theta energy: -47.287
Dist. restrs. and SS energy: 13.304 (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: 9
=====================================
Write number: 407
Temperature: 1.000000
Total energy: -463.736346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.736346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.723988 (E_RNA)
where:
Base-Base interactions energy: -329.063
where: short stacking energy: -123.478
Base-Backbone interact. energy: 2.315
local terms energy: -150.976160
where:
bonds (distance) C4'-P energy: -33.975
bonds (distance) P-C4' energy: -33.952
flat angles C4'-P-C4' energy: -25.409
flat angles P-C4'-P energy: -15.495
tors. eta vs tors. theta energy: -42.145
Dist. restrs. and SS energy: 13.988 (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: 407
Temperature: 1.050000
Total energy: -450.513198 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.513198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.992461 (E_RNA)
where:
Base-Base interactions energy: -309.841
where: short stacking energy: -130.062
Base-Backbone interact. energy: -1.692
local terms energy: -148.459591
where:
bonds (distance) C4'-P energy: -21.852
bonds (distance) P-C4' energy: -31.639
flat angles C4'-P-C4' energy: -35.356
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -34.328
Dist. restrs. and SS energy: 9.479 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 407
Temperature: 1.100000
Total energy: -398.321504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.321504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.915403 (E_RNA)
where:
Base-Base interactions energy: -259.050
where: short stacking energy: -117.843
Base-Backbone interact. energy: -1.572
local terms energy: -145.293014
where:
bonds (distance) C4'-P energy: -25.757
bonds (distance) P-C4' energy: -33.818
flat angles C4'-P-C4' energy: -31.837
flat angles P-C4'-P energy: -17.878
tors. eta vs tors. theta energy: -36.004
Dist. restrs. and SS energy: 7.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 407
Temperature: 1.150000
Total energy: -411.692426 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.692426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.169114 (E_RNA)
where:
Base-Base interactions energy: -269.960
where: short stacking energy: -106.859
Base-Backbone interact. energy: 0.383
local terms energy: -150.591250
where:
bonds (distance) C4'-P energy: -27.078
bonds (distance) P-C4' energy: -34.303
flat angles C4'-P-C4' energy: -30.425
flat angles P-C4'-P energy: -23.030
tors. eta vs tors. theta energy: -35.755
Dist. restrs. and SS energy: 8.477 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 407
Temperature: 1.200000
Total energy: -295.876764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.876764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -318.514725 (E_RNA)
where:
Base-Base interactions energy: -201.567
where: short stacking energy: -84.199
Base-Backbone interact. energy: -0.475
local terms energy: -116.473206
where:
bonds (distance) C4'-P energy: -27.869
bonds (distance) P-C4' energy: -26.526
flat angles C4'-P-C4' energy: -26.321
flat angles P-C4'-P energy: -15.449
tors. eta vs tors. theta energy: -20.309
Dist. restrs. and SS energy: 22.638 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 407
Temperature: 1.250000
Total energy: -211.369275 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.369275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -226.610059 (E_RNA)
where:
Base-Base interactions energy: -126.418
where: short stacking energy: -66.748
Base-Backbone interact. energy: -0.857
local terms energy: -99.335202
where:
bonds (distance) C4'-P energy: -23.479
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -26.519
flat angles P-C4'-P energy: -13.808
tors. eta vs tors. theta energy: -6.966
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: 9, replica: 6
=====================================
Write number: 407
Temperature: 1.300000
Total energy: -145.519366 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.519366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.621638 (E_RNA)
where:
Base-Base interactions energy: -71.864
where: short stacking energy: -39.590
Base-Backbone interact. energy: 0.407
local terms energy: -94.165053
where:
bonds (distance) C4'-P energy: -26.501
bonds (distance) P-C4' energy: -32.349
flat angles C4'-P-C4' energy: -15.162
flat angles P-C4'-P energy: -17.495
tors. eta vs tors. theta energy: -2.658
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: 407
Temperature: 1.350000
Total energy: -132.645409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.645409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -145.817266 (E_RNA)
where:
Base-Base interactions energy: -56.408
where: short stacking energy: -43.264
Base-Backbone interact. energy: -1.802
local terms energy: -87.608087
where:
bonds (distance) C4'-P energy: -25.421
bonds (distance) P-C4' energy: -32.132
flat angles C4'-P-C4' energy: -21.787
flat angles P-C4'-P energy: -10.541
tors. eta vs tors. theta energy: 2.273
Dist. restrs. and SS energy: 13.172 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 408
Temperature: 0.900000
Total energy: -549.256413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -549.256413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.517392 (E_RNA)
where:
Base-Base interactions energy: -388.253
where: short stacking energy: -150.730
Base-Backbone interact. energy: 0.001
local terms energy: -171.265104
where:
bonds (distance) C4'-P energy: -30.431
bonds (distance) P-C4' energy: -28.219
flat angles C4'-P-C4' energy: -32.175
flat angles P-C4'-P energy: -31.274
tors. eta vs tors. theta energy: -49.167
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: 2, replica: 4
=====================================
Write number: 408
Temperature: 0.950000
Total energy: -531.764195 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.764195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.199389 (E_RNA)
where:
Base-Base interactions energy: -384.839
where: short stacking energy: -145.457
Base-Backbone interact. energy: -2.073
local terms energy: -160.287352
where:
bonds (distance) C4'-P energy: -29.194
bonds (distance) P-C4' energy: -28.259
flat angles C4'-P-C4' energy: -35.305
flat angles P-C4'-P energy: -23.185
tors. eta vs tors. theta energy: -44.343
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: 3, replica: 10
=====================================
Write number: 408
Temperature: 1.000000
Total energy: -476.192932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.192932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.348776 (E_RNA)
where:
Base-Base interactions energy: -325.345
where: short stacking energy: -136.508
Base-Backbone interact. energy: -0.935
local terms energy: -158.068461
where:
bonds (distance) C4'-P energy: -30.113
bonds (distance) P-C4' energy: -23.901
flat angles C4'-P-C4' energy: -36.032
flat angles P-C4'-P energy: -31.274
tors. eta vs tors. theta energy: -36.748
Dist. restrs. and SS energy: 8.156 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 408
Temperature: 1.050000
Total energy: -428.275893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.275893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.552586 (E_RNA)
where:
Base-Base interactions energy: -274.275
where: short stacking energy: -129.035
Base-Backbone interact. energy: 1.089
local terms energy: -171.367008
where:
bonds (distance) C4'-P energy: -32.169
bonds (distance) P-C4' energy: -41.626
flat angles C4'-P-C4' energy: -36.961
flat angles P-C4'-P energy: -16.788
tors. eta vs tors. theta energy: -43.823
Dist. restrs. and SS energy: 16.277 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 408
Temperature: 1.100000
Total energy: -434.479933 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.479933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -444.056806 (E_RNA)
where:
Base-Base interactions energy: -304.435
where: short stacking energy: -130.988
Base-Backbone interact. energy: -0.812
local terms energy: -138.809835
where:
bonds (distance) C4'-P energy: -23.224
bonds (distance) P-C4' energy: -26.614
flat angles C4'-P-C4' energy: -29.606
flat angles P-C4'-P energy: -21.801
tors. eta vs tors. theta energy: -37.564
Dist. restrs. and SS energy: 9.577 (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: 7
=====================================
Write number: 408
Temperature: 1.150000
Total energy: -377.123723 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.123723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -384.009479 (E_RNA)
where:
Base-Base interactions energy: -237.055
where: short stacking energy: -102.211
Base-Backbone interact. energy: -0.586
local terms energy: -146.368198
where:
bonds (distance) C4'-P energy: -25.434
bonds (distance) P-C4' energy: -35.743
flat angles C4'-P-C4' energy: -31.672
flat angles P-C4'-P energy: -19.531
tors. eta vs tors. theta energy: -33.989
Dist. restrs. and SS energy: 6.886 (S_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: 408
Temperature: 1.200000
Total energy: -297.345091 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.345091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.816300 (E_RNA)
where:
Base-Base interactions energy: -200.692
where: short stacking energy: -77.938
Base-Backbone interact. energy: -1.318
local terms energy: -114.806027
where:
bonds (distance) C4'-P energy: -29.750
bonds (distance) P-C4' energy: -27.988
flat angles C4'-P-C4' energy: -24.346
flat angles P-C4'-P energy: -19.139
tors. eta vs tors. theta energy: -13.583
Dist. restrs. and SS energy: 19.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 408
Temperature: 1.250000
Total energy: -223.471144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -223.471144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.070974 (E_RNA)
where:
Base-Base interactions energy: -132.685
where: short stacking energy: -74.010
Base-Backbone interact. energy: 3.859
local terms energy: -108.245035
where:
bonds (distance) C4'-P energy: -20.052
bonds (distance) P-C4' energy: -28.132
flat angles C4'-P-C4' energy: -29.841
flat angles P-C4'-P energy: -18.351
tors. eta vs tors. theta energy: -11.869
Dist. restrs. and SS energy: 13.600 (S_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: 408
Temperature: 1.300000
Total energy: -166.010446 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.010446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.814291 (E_RNA)
where:
Base-Base interactions energy: -75.495
where: short stacking energy: -37.703
Base-Backbone interact. energy: 0.315
local terms energy: -106.801724
where:
bonds (distance) C4'-P energy: -30.945
bonds (distance) P-C4' energy: -37.606
flat angles C4'-P-C4' energy: -15.101
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: -3.334
Dist. restrs. and SS energy: 15.804 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 408
Temperature: 1.350000
Total energy: -135.261765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.261765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.085499 (E_RNA)
where:
Base-Base interactions energy: -64.866
where: short stacking energy: -38.791
Base-Backbone interact. energy: 2.974
local terms energy: -92.193909
where:
bonds (distance) C4'-P energy: -33.015
bonds (distance) P-C4' energy: -31.206
flat angles C4'-P-C4' energy: -19.118
flat angles P-C4'-P energy: -18.593
tors. eta vs tors. theta energy: 9.737
Dist. restrs. and SS energy: 18.824 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 409
Temperature: 0.900000
Total energy: -544.270537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.270537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.340049 (E_RNA)
where:
Base-Base interactions energy: -388.476
where: short stacking energy: -159.089
Base-Backbone interact. energy: -1.215
local terms energy: -166.648946
where:
bonds (distance) C4'-P energy: -25.992
bonds (distance) P-C4' energy: -37.071
flat angles C4'-P-C4' energy: -37.815
flat angles P-C4'-P energy: -21.093
tors. eta vs tors. theta energy: -44.678
Dist. restrs. and SS energy: 12.070 (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: 4
=====================================
Write number: 409
Temperature: 0.950000
Total energy: -528.271931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.271931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.867563 (E_RNA)
where:
Base-Base interactions energy: -369.168
where: short stacking energy: -139.769
Base-Backbone interact. energy: -0.870
local terms energy: -171.829670
where:
bonds (distance) C4'-P energy: -25.588
bonds (distance) P-C4' energy: -37.552
flat angles C4'-P-C4' energy: -36.990
flat angles P-C4'-P energy: -28.307
tors. eta vs tors. theta energy: -43.393
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: 3, replica: 10
=====================================
Write number: 409
Temperature: 1.000000
Total energy: -478.823833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.823833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.657142 (E_RNA)
where:
Base-Base interactions energy: -343.810
where: short stacking energy: -125.646
Base-Backbone interact. energy: -0.948
local terms energy: -150.898850
where:
bonds (distance) C4'-P energy: -35.316
bonds (distance) P-C4' energy: -31.834
flat angles C4'-P-C4' energy: -28.550
flat angles P-C4'-P energy: -25.631
tors. eta vs tors. theta energy: -29.567
Dist. restrs. and SS energy: 16.833 (S_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: 409
Temperature: 1.050000
Total energy: -442.921827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -442.921827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.670086 (E_RNA)
where:
Base-Base interactions energy: -293.607
where: short stacking energy: -130.974
Base-Backbone interact. energy: 0.962
local terms energy: -164.025611
where:
bonds (distance) C4'-P energy: -33.690
bonds (distance) P-C4' energy: -30.592
flat angles C4'-P-C4' energy: -29.524
flat angles P-C4'-P energy: -26.246
tors. eta vs tors. theta energy: -43.974
Dist. restrs. and SS energy: 13.748 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 409
Temperature: 1.100000
Total energy: -441.495071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -441.495071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -457.581795 (E_RNA)
where:
Base-Base interactions energy: -299.374
where: short stacking energy: -119.817
Base-Backbone interact. energy: -0.616
local terms energy: -157.591527
where:
bonds (distance) C4'-P energy: -28.953
bonds (distance) P-C4' energy: -27.998
flat angles C4'-P-C4' energy: -38.841
flat angles P-C4'-P energy: -21.582
tors. eta vs tors. theta energy: -40.218
Dist. restrs. and SS energy: 16.087 (S_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: 409
Temperature: 1.150000
Total energy: -362.878878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -362.878878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.931678 (E_RNA)
where:
Base-Base interactions energy: -230.444
where: short stacking energy: -104.342
Base-Backbone interact. energy: -0.558
local terms energy: -136.930176
where:
bonds (distance) C4'-P energy: -22.157
bonds (distance) P-C4' energy: -34.132
flat angles C4'-P-C4' energy: -31.651
flat angles P-C4'-P energy: -22.248
tors. eta vs tors. theta energy: -26.741
Dist. restrs. and SS energy: 5.053 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 409
Temperature: 1.200000
Total energy: -299.485572 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.485572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.977019 (E_RNA)
where:
Base-Base interactions energy: -179.425
where: short stacking energy: -80.498
Base-Backbone interact. energy: -0.241
local terms energy: -137.311091
where:
bonds (distance) C4'-P energy: -30.879
bonds (distance) P-C4' energy: -29.781
flat angles C4'-P-C4' energy: -32.811
flat angles P-C4'-P energy: -18.588
tors. eta vs tors. theta energy: -25.253
Dist. restrs. and SS energy: 17.491 (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: 2
=====================================
Write number: 409
Temperature: 1.250000
Total energy: -210.381487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -210.381487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -227.324380 (E_RNA)
where:
Base-Base interactions energy: -103.968
where: short stacking energy: -64.607
Base-Backbone interact. energy: -0.473
local terms energy: -122.883485
where:
bonds (distance) C4'-P energy: -35.746
bonds (distance) P-C4' energy: -35.206
flat angles C4'-P-C4' energy: -24.880
flat angles P-C4'-P energy: -17.148
tors. eta vs tors. theta energy: -9.903
Dist. restrs. and SS energy: 16.943 (S_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: -185.677078 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -185.677078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.757017 (E_RNA)
where:
Base-Base interactions energy: -104.911
where: short stacking energy: -64.625
Base-Backbone interact. energy: -0.890
local terms energy: -95.955871
where:
bonds (distance) C4'-P energy: -26.908
bonds (distance) P-C4' energy: -22.987
flat angles C4'-P-C4' energy: -21.226
flat angles P-C4'-P energy: -14.379
tors. eta vs tors. theta energy: -10.456
Dist. restrs. and SS energy: 16.080 (S_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: 409
Temperature: 1.350000
Total energy: -132.170975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.170975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.143969 (E_RNA)
where:
Base-Base interactions energy: -55.659
where: short stacking energy: -32.826
Base-Backbone interact. energy: -1.182
local terms energy: -96.303662
where:
bonds (distance) C4'-P energy: -35.061
bonds (distance) P-C4' energy: -25.759
flat angles C4'-P-C4' energy: -29.027
flat angles P-C4'-P energy: -10.899
tors. eta vs tors. theta energy: 4.443
Dist. restrs. and SS energy: 20.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 410
Temperature: 0.900000
Total energy: -535.576665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.576665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.492052 (E_RNA)
where:
Base-Base interactions energy: -364.515
where: short stacking energy: -156.067
Base-Backbone interact. energy: -1.559
local terms energy: -182.417779
where:
bonds (distance) C4'-P energy: -37.394
bonds (distance) P-C4' energy: -38.603
flat angles C4'-P-C4' energy: -33.802
flat angles P-C4'-P energy: -26.420
tors. eta vs tors. theta energy: -46.198
Dist. restrs. and SS energy: 12.915 (S_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: -526.446271 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.446271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.227077 (E_RNA)
where:
Base-Base interactions energy: -368.391
where: short stacking energy: -152.387
Base-Backbone interact. energy: -1.245
local terms energy: -168.591317
where:
bonds (distance) C4'-P energy: -39.661
bonds (distance) P-C4' energy: -33.515
flat angles C4'-P-C4' energy: -31.407
flat angles P-C4'-P energy: -21.021
tors. eta vs tors. theta energy: -42.988
Dist. restrs. and SS energy: 11.781 (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: 10
=====================================
Write number: 410
Temperature: 1.000000
Total energy: -477.301684 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.301684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.252277 (E_RNA)
where:
Base-Base interactions energy: -332.513
where: short stacking energy: -134.047
Base-Backbone interact. energy: -1.373
local terms energy: -161.366143
where:
bonds (distance) C4'-P energy: -31.336
bonds (distance) P-C4' energy: -31.488
flat angles C4'-P-C4' energy: -35.690
flat angles P-C4'-P energy: -21.521
tors. eta vs tors. theta energy: -41.331
Dist. restrs. and SS energy: 17.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 410
Temperature: 1.050000
Total energy: -453.660565 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.660565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.855525 (E_RNA)
where:
Base-Base interactions energy: -311.563
where: short stacking energy: -114.536
Base-Backbone interact. energy: -0.742
local terms energy: -150.550352
where:
bonds (distance) C4'-P energy: -33.522
bonds (distance) P-C4' energy: -30.800
flat angles C4'-P-C4' energy: -31.824
flat angles P-C4'-P energy: -23.089
tors. eta vs tors. theta energy: -31.315
Dist. restrs. and SS energy: 9.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 410
Temperature: 1.100000
Total energy: -451.405114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.405114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.466953 (E_RNA)
where:
Base-Base interactions energy: -317.287
where: short stacking energy: -147.096
Base-Backbone interact. energy: 0.741
local terms energy: -145.921257
where:
bonds (distance) C4'-P energy: -32.147
bonds (distance) P-C4' energy: -25.624
flat angles C4'-P-C4' energy: -35.275
flat angles P-C4'-P energy: -15.659
tors. eta vs tors. theta energy: -37.216
Dist. restrs. and SS energy: 11.062 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 410
Temperature: 1.150000
Total energy: -379.326988 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.326988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.445127 (E_RNA)
where:
Base-Base interactions energy: -246.487
where: short stacking energy: -117.163
Base-Backbone interact. energy: -0.722
local terms energy: -146.236030
where:
bonds (distance) C4'-P energy: -23.936
bonds (distance) P-C4' energy: -28.654
flat angles C4'-P-C4' energy: -35.114
flat angles P-C4'-P energy: -25.776
tors. eta vs tors. theta energy: -32.757
Dist. restrs. and SS energy: 14.118 (S_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: 410
Temperature: 1.200000
Total energy: -283.364338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -283.364338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -298.203080 (E_RNA)
where:
Base-Base interactions energy: -192.532
where: short stacking energy: -60.025
Base-Backbone interact. energy: 1.593
local terms energy: -107.263683
where:
bonds (distance) C4'-P energy: -29.217
bonds (distance) P-C4' energy: -28.632
flat angles C4'-P-C4' energy: -22.237
flat angles P-C4'-P energy: -10.563
tors. eta vs tors. theta energy: -16.615
Dist. restrs. and SS energy: 14.839 (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: 2
=====================================
Write number: 410
Temperature: 1.250000
Total energy: -157.091653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.091653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.843489 (E_RNA)
where:
Base-Base interactions energy: -50.125
where: short stacking energy: -41.102
Base-Backbone interact. energy: -0.680
local terms energy: -121.038620
where:
bonds (distance) C4'-P energy: -36.179
bonds (distance) P-C4' energy: -35.045
flat angles C4'-P-C4' energy: -25.062
flat angles P-C4'-P energy: -18.758
tors. eta vs tors. theta energy: -5.995
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: 9, replica: 6
=====================================
Write number: 410
Temperature: 1.300000
Total energy: -192.412530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.412530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.196814 (E_RNA)
where:
Base-Base interactions energy: -109.346
where: short stacking energy: -57.212
Base-Backbone interact. energy: 1.437
local terms energy: -99.287571
where:
bonds (distance) C4'-P energy: -24.104
bonds (distance) P-C4' energy: -30.658
flat angles C4'-P-C4' energy: -27.314
flat angles P-C4'-P energy: -13.886
tors. eta vs tors. theta energy: -3.326
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: 10, replica: 5
=====================================
Write number: 410
Temperature: 1.350000
Total energy: -135.372392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.372392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.431400 (E_RNA)
where:
Base-Base interactions energy: -57.766
where: short stacking energy: -40.969
Base-Backbone interact. energy: 3.647
local terms energy: -99.312291
where:
bonds (distance) C4'-P energy: -27.764
bonds (distance) P-C4' energy: -29.590
flat angles C4'-P-C4' energy: -28.713
flat angles P-C4'-P energy: -14.057
tors. eta vs tors. theta energy: 0.812
Dist. restrs. and SS energy: 18.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 411
Temperature: 0.900000
Total energy: -546.164538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.164538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.326247 (E_RNA)
where:
Base-Base interactions energy: -396.269
where: short stacking energy: -155.402
Base-Backbone interact. energy: -1.814
local terms energy: -162.243278
where:
bonds (distance) C4'-P energy: -30.267
bonds (distance) P-C4' energy: -36.801
flat angles C4'-P-C4' energy: -30.995
flat angles P-C4'-P energy: -20.917
tors. eta vs tors. theta energy: -43.263
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: 2, replica: 10
=====================================
Write number: 411
Temperature: 0.950000
Total energy: -499.971131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.971131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.929729 (E_RNA)
where:
Base-Base interactions energy: -352.996
where: short stacking energy: -135.706
Base-Backbone interact. energy: -0.592
local terms energy: -155.342141
where:
bonds (distance) C4'-P energy: -25.432
bonds (distance) P-C4' energy: -36.575
flat angles C4'-P-C4' energy: -36.555
flat angles P-C4'-P energy: -25.539
tors. eta vs tors. theta energy: -31.241
Dist. restrs. and SS energy: 8.959 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 411
Temperature: 1.000000
Total energy: -497.282813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.282813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.321437 (E_RNA)
where:
Base-Base interactions energy: -335.384
where: short stacking energy: -135.720
Base-Backbone interact. energy: -1.252
local terms energy: -173.685016
where:
bonds (distance) C4'-P energy: -34.766
bonds (distance) P-C4' energy: -30.806
flat angles C4'-P-C4' energy: -33.645
flat angles P-C4'-P energy: -25.912
tors. eta vs tors. theta energy: -48.555
Dist. restrs. and SS energy: 13.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 411
Temperature: 1.050000
Total energy: -500.554524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.554524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.931314 (E_RNA)
where:
Base-Base interactions energy: -350.493
where: short stacking energy: -151.682
Base-Backbone interact. energy: -0.728
local terms energy: -163.710575
where:
bonds (distance) C4'-P energy: -29.960
bonds (distance) P-C4' energy: -33.754
flat angles C4'-P-C4' energy: -28.487
flat angles P-C4'-P energy: -15.119
tors. eta vs tors. theta energy: -56.390
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: 5, replica: 3
=====================================
Write number: 411
Temperature: 1.100000
Total energy: -429.316222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.316222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.355111 (E_RNA)
where:
Base-Base interactions energy: -296.339
where: short stacking energy: -126.809
Base-Backbone interact. energy: 0.723
local terms energy: -142.739893
where:
bonds (distance) C4'-P energy: -24.847
bonds (distance) P-C4' energy: -30.217
flat angles C4'-P-C4' energy: -31.238
flat angles P-C4'-P energy: -21.206
tors. eta vs tors. theta energy: -35.232
Dist. restrs. and SS energy: 9.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 411
Temperature: 1.150000
Total energy: -385.260686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.260686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.619622 (E_RNA)
where:
Base-Base interactions energy: -267.372
where: short stacking energy: -122.201
Base-Backbone interact. energy: -2.087
local terms energy: -129.160654
where:
bonds (distance) C4'-P energy: -20.627
bonds (distance) P-C4' energy: -30.508
flat angles C4'-P-C4' energy: -34.938
flat angles P-C4'-P energy: -15.369
tors. eta vs tors. theta energy: -27.719
Dist. restrs. and SS energy: 13.359 (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: 411
Temperature: 1.200000
Total energy: -288.133742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.133742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.812218 (E_RNA)
where:
Base-Base interactions energy: -205.791
where: short stacking energy: -89.673
Base-Backbone interact. energy: -2.073
local terms energy: -117.948854
where:
bonds (distance) C4'-P energy: -21.741
bonds (distance) P-C4' energy: -30.291
flat angles C4'-P-C4' energy: -30.403
flat angles P-C4'-P energy: -18.806
tors. eta vs tors. theta energy: -16.709
Dist. restrs. and SS energy: 37.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 411
Temperature: 1.250000
Total energy: -180.012802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.012802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.735832 (E_RNA)
where:
Base-Base interactions energy: -83.736
where: short stacking energy: -47.034
Base-Backbone interact. energy: 1.041
local terms energy: -105.041012
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -34.227
flat angles C4'-P-C4' energy: -23.517
flat angles P-C4'-P energy: -21.008
tors. eta vs tors. theta energy: 3.042
Dist. restrs. and SS energy: 7.723 (S_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: 411
Temperature: 1.300000
Total energy: -165.707765 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.707765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.333541 (E_RNA)
where:
Base-Base interactions energy: -77.882
where: short stacking energy: -38.447
Base-Backbone interact. energy: -0.399
local terms energy: -97.153894
where:
bonds (distance) C4'-P energy: -29.413
bonds (distance) P-C4' energy: -31.389
flat angles C4'-P-C4' energy: -28.049
flat angles P-C4'-P energy: -16.562
tors. eta vs tors. theta energy: 8.259
Dist. restrs. and SS energy: 9.626 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 411
Temperature: 1.350000
Total energy: -156.039313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.039313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.479022 (E_RNA)
where:
Base-Base interactions energy: -80.229
where: short stacking energy: -37.827
Base-Backbone interact. energy: -1.301
local terms energy: -80.948934
where:
bonds (distance) C4'-P energy: -24.278
bonds (distance) P-C4' energy: -28.097
flat angles C4'-P-C4' energy: -22.053
flat angles P-C4'-P energy: -14.993
tors. eta vs tors. theta energy: 8.473
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 412
Temperature: 0.900000
Total energy: -543.324339 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.324339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -556.264367 (E_RNA)
where:
Base-Base interactions energy: -383.295
where: short stacking energy: -156.408
Base-Backbone interact. energy: -0.443
local terms energy: -172.526637
where:
bonds (distance) C4'-P energy: -27.998
bonds (distance) P-C4' energy: -34.940
flat angles C4'-P-C4' energy: -39.586
flat angles P-C4'-P energy: -25.869
tors. eta vs tors. theta energy: -44.134
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: 2, replica: 10
=====================================
Write number: 412
Temperature: 0.950000
Total energy: -509.145455 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.145455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -525.150303 (E_RNA)
where:
Base-Base interactions energy: -365.496
where: short stacking energy: -134.215
Base-Backbone interact. energy: 2.498
local terms energy: -162.152180
where:
bonds (distance) C4'-P energy: -24.697
bonds (distance) P-C4' energy: -36.431
flat angles C4'-P-C4' energy: -37.348
flat angles P-C4'-P energy: -27.060
tors. eta vs tors. theta energy: -36.616
Dist. restrs. and SS energy: 16.005 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 412
Temperature: 1.000000
Total energy: -524.486525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.486525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.901846 (E_RNA)
where:
Base-Base interactions energy: -364.556
where: short stacking energy: -163.392
Base-Backbone interact. energy: -0.482
local terms energy: -173.863234
where:
bonds (distance) C4'-P energy: -34.118
bonds (distance) P-C4' energy: -31.212
flat angles C4'-P-C4' energy: -30.484
flat angles P-C4'-P energy: -22.999
tors. eta vs tors. theta energy: -55.050
Dist. restrs. and SS energy: 14.415 (S_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: 412
Temperature: 1.050000
Total energy: -479.506495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.506495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -492.631815 (E_RNA)
where:
Base-Base interactions energy: -338.114
where: short stacking energy: -148.798
Base-Backbone interact. energy: -0.119
local terms energy: -154.399030
where:
bonds (distance) C4'-P energy: -31.120
bonds (distance) P-C4' energy: -29.412
flat angles C4'-P-C4' energy: -32.179
flat angles P-C4'-P energy: -15.039
tors. eta vs tors. theta energy: -46.649
Dist. restrs. and SS energy: 13.125 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 412
Temperature: 1.100000
Total energy: -406.103115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.103115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.644013 (E_RNA)
where:
Base-Base interactions energy: -263.807
where: short stacking energy: -112.503
Base-Backbone interact. energy: -0.936
local terms energy: -149.901571
where:
bonds (distance) C4'-P energy: -26.016
bonds (distance) P-C4' energy: -33.096
flat angles C4'-P-C4' energy: -40.032
flat angles P-C4'-P energy: -16.942
tors. eta vs tors. theta energy: -33.816
Dist. restrs. and SS energy: 8.541 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 412
Temperature: 1.150000
Total energy: -382.930787 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.930787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.776136 (E_RNA)
where:
Base-Base interactions energy: -250.183
where: short stacking energy: -121.473
Base-Backbone interact. energy: -0.110
local terms energy: -148.483309
where:
bonds (distance) C4'-P energy: -32.997
bonds (distance) P-C4' energy: -31.232
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -19.482
tors. eta vs tors. theta energy: -29.429
Dist. restrs. and SS energy: 15.845 (S_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: 412
Temperature: 1.200000
Total energy: -328.471391 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.471391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.572682 (E_RNA)
where:
Base-Base interactions energy: -213.473
where: short stacking energy: -88.206
Base-Backbone interact. energy: -0.166
local terms energy: -131.933990
where:
bonds (distance) C4'-P energy: -19.494
bonds (distance) P-C4' energy: -35.061
flat angles C4'-P-C4' energy: -29.704
flat angles P-C4'-P energy: -17.093
tors. eta vs tors. theta energy: -30.582
Dist. restrs. and SS energy: 17.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 412
Temperature: 1.250000
Total energy: -174.060435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.060435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.617589 (E_RNA)
where:
Base-Base interactions energy: -89.736
where: short stacking energy: -42.334
Base-Backbone interact. energy: 0.180
local terms energy: -95.061461
where:
bonds (distance) C4'-P energy: -27.568
bonds (distance) P-C4' energy: -24.578
flat angles C4'-P-C4' energy: -24.292
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -5.846
Dist. restrs. and SS energy: 10.557 (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: 6
=====================================
Write number: 412
Temperature: 1.300000
Total energy: -273.626165 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.626165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -283.119956 (E_RNA)
where:
Base-Base interactions energy: -149.430
where: short stacking energy: -68.744
Base-Backbone interact. energy: 1.163
local terms energy: -134.853174
where:
bonds (distance) C4'-P energy: -34.235
bonds (distance) P-C4' energy: -31.424
flat angles C4'-P-C4' energy: -22.012
flat angles P-C4'-P energy: -23.000
tors. eta vs tors. theta energy: -24.182
Dist. restrs. and SS energy: 9.494 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 412
Temperature: 1.350000
Total energy: -164.137663 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.137663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.582356 (E_RNA)
where:
Base-Base interactions energy: -83.077
where: short stacking energy: -46.529
Base-Backbone interact. energy: -0.854
local terms energy: -93.651108
where:
bonds (distance) C4'-P energy: -26.683
bonds (distance) P-C4' energy: -27.274
flat angles C4'-P-C4' energy: -31.600
flat angles P-C4'-P energy: -12.910
tors. eta vs tors. theta energy: 4.815
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 413
Temperature: 0.900000
Total energy: -536.399962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.399962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.997664 (E_RNA)
where:
Base-Base interactions energy: -368.262
where: short stacking energy: -152.323
Base-Backbone interact. energy: -1.390
local terms energy: -178.346490
where:
bonds (distance) C4'-P energy: -34.087
bonds (distance) P-C4' energy: -35.213
flat angles C4'-P-C4' energy: -36.766
flat angles P-C4'-P energy: -21.529
tors. eta vs tors. theta energy: -50.751
Dist. restrs. and SS energy: 11.598 (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: 10
=====================================
Write number: 413
Temperature: 0.950000
Total energy: -490.187884 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.187884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.133607 (E_RNA)
where:
Base-Base interactions energy: -355.953
where: short stacking energy: -141.429
Base-Backbone interact. energy: -1.057
local terms energy: -148.123199
where:
bonds (distance) C4'-P energy: -28.778
bonds (distance) P-C4' energy: -34.258
flat angles C4'-P-C4' energy: -30.026
flat angles P-C4'-P energy: -21.796
tors. eta vs tors. theta energy: -33.265
Dist. restrs. and SS energy: 14.946 (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: 9
=====================================
Write number: 413
Temperature: 1.000000
Total energy: -493.292794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.292794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.163044 (E_RNA)
where:
Base-Base interactions energy: -351.841
where: short stacking energy: -135.281
Base-Backbone interact. energy: -0.402
local terms energy: -154.919601
where:
bonds (distance) C4'-P energy: -25.426
bonds (distance) P-C4' energy: -32.816
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -16.510
tors. eta vs tors. theta energy: -44.796
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: 4, replica: 1
=====================================
Write number: 413
Temperature: 1.050000
Total energy: -489.111107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.111107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.014463 (E_RNA)
where:
Base-Base interactions energy: -335.647
where: short stacking energy: -150.336
Base-Backbone interact. energy: -0.986
local terms energy: -164.381207
where:
bonds (distance) C4'-P energy: -28.413
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -34.933
flat angles P-C4'-P energy: -19.134
tors. eta vs tors. theta energy: -48.762
Dist. restrs. and SS energy: 11.903 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 413
Temperature: 1.100000
Total energy: -403.118981 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.118981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.476683 (E_RNA)
where:
Base-Base interactions energy: -271.010
where: short stacking energy: -99.974
Base-Backbone interact. energy: -0.934
local terms energy: -144.531791
where:
bonds (distance) C4'-P energy: -32.355
bonds (distance) P-C4' energy: -29.004
flat angles C4'-P-C4' energy: -32.240
flat angles P-C4'-P energy: -21.596
tors. eta vs tors. theta energy: -29.337
Dist. restrs. and SS energy: 13.358 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 413
Temperature: 1.150000
Total energy: -382.708627 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.708627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.460127 (E_RNA)
where:
Base-Base interactions energy: -254.363
where: short stacking energy: -118.121
Base-Backbone interact. energy: 2.346
local terms energy: -142.443365
where:
bonds (distance) C4'-P energy: -27.876
bonds (distance) P-C4' energy: -27.407
flat angles C4'-P-C4' energy: -34.289
flat angles P-C4'-P energy: -17.428
tors. eta vs tors. theta energy: -35.444
Dist. restrs. and SS energy: 11.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 413
Temperature: 1.200000
Total energy: -302.985934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -302.985934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.346256 (E_RNA)
where:
Base-Base interactions energy: -211.648
where: short stacking energy: -99.851
Base-Backbone interact. energy: -0.304
local terms energy: -115.394530
where:
bonds (distance) C4'-P energy: -31.556
bonds (distance) P-C4' energy: -31.315
flat angles C4'-P-C4' energy: -20.826
flat angles P-C4'-P energy: -16.439
tors. eta vs tors. theta energy: -15.259
Dist. restrs. and SS energy: 24.360 (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: 413
Temperature: 1.250000
Total energy: -259.305815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.305815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.498253 (E_RNA)
where:
Base-Base interactions energy: -153.800
where: short stacking energy: -80.521
Base-Backbone interact. energy: 0.151
local terms energy: -122.849703
where:
bonds (distance) C4'-P energy: -23.852
bonds (distance) P-C4' energy: -31.078
flat angles C4'-P-C4' energy: -28.804
flat angles P-C4'-P energy: -17.964
tors. eta vs tors. theta energy: -21.153
Dist. restrs. and SS energy: 17.192 (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: 2
=====================================
Write number: 413
Temperature: 1.300000
Total energy: -143.850354 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.850354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.167362 (E_RNA)
where:
Base-Base interactions energy: -82.617
where: short stacking energy: -50.511
Base-Backbone interact. energy: -1.238
local terms energy: -74.564270
where:
bonds (distance) C4'-P energy: -24.538
bonds (distance) P-C4' energy: -30.581
flat angles C4'-P-C4' energy: -17.277
flat angles P-C4'-P energy: -3.149
tors. eta vs tors. theta energy: 0.980
Dist. restrs. and SS energy: 14.317 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.252 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 413
Temperature: 1.350000
Total energy: -138.034799 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.034799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.438570 (E_RNA)
where:
Base-Base interactions energy: -65.796
where: short stacking energy: -49.253
Base-Backbone interact. energy: 1.972
local terms energy: -88.614931
where:
bonds (distance) C4'-P energy: -28.625
bonds (distance) P-C4' energy: -29.300
flat angles C4'-P-C4' energy: -11.900
flat angles P-C4'-P energy: -14.366
tors. eta vs tors. theta energy: -4.424
Dist. restrs. and SS energy: 14.404 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 414
Temperature: 0.900000
Total energy: -550.989534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -550.989534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.295711 (E_RNA)
where:
Base-Base interactions energy: -377.085
where: short stacking energy: -168.421
Base-Backbone interact. energy: -1.202
local terms energy: -186.009270
where:
bonds (distance) C4'-P energy: -33.875
bonds (distance) P-C4' energy: -37.524
flat angles C4'-P-C4' energy: -40.505
flat angles P-C4'-P energy: -22.816
tors. eta vs tors. theta energy: -51.289
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: 10
=====================================
Write number: 414
Temperature: 0.950000
Total energy: -489.763114 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.763114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.198476 (E_RNA)
where:
Base-Base interactions energy: -353.539
where: short stacking energy: -140.234
Base-Backbone interact. energy: -1.492
local terms energy: -144.167498
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -30.126
flat angles C4'-P-C4' energy: -31.897
flat angles P-C4'-P energy: -21.820
tors. eta vs tors. theta energy: -34.418
Dist. restrs. and SS energy: 9.435 (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: 1
=====================================
Write number: 414
Temperature: 1.000000
Total energy: -499.712999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.712999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.326095 (E_RNA)
where:
Base-Base interactions energy: -350.767
where: short stacking energy: -127.683
Base-Backbone interact. energy: -1.815
local terms energy: -157.743885
where:
bonds (distance) C4'-P energy: -26.891
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -30.942
flat angles P-C4'-P energy: -25.205
tors. eta vs tors. theta energy: -40.792
Dist. restrs. and SS energy: 10.613 (S_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: 414
Temperature: 1.050000
Total energy: -446.903346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.903346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.880527 (E_RNA)
where:
Base-Base interactions energy: -307.269
where: short stacking energy: -124.071
Base-Backbone interact. energy: -0.028
local terms energy: -155.323629
where:
bonds (distance) C4'-P energy: -26.974
bonds (distance) P-C4' energy: -37.078
flat angles C4'-P-C4' energy: -33.176
flat angles P-C4'-P energy: -21.802
tors. eta vs tors. theta energy: -36.293
Dist. restrs. and SS energy: 12.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.740 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 414
Temperature: 1.100000
Total energy: -398.106401 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.106401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.030304 (E_RNA)
where:
Base-Base interactions energy: -273.946
where: short stacking energy: -108.743
Base-Backbone interact. energy: -1.377
local terms energy: -131.706466
where:
bonds (distance) C4'-P energy: -29.687
bonds (distance) P-C4' energy: -27.211
flat angles C4'-P-C4' energy: -33.415
flat angles P-C4'-P energy: -15.992
tors. eta vs tors. theta energy: -25.401
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: 7
=====================================
Write number: 414
Temperature: 1.150000
Total energy: -369.299298 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.299298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.016192 (E_RNA)
where:
Base-Base interactions energy: -243.745
where: short stacking energy: -107.284
Base-Backbone interact. energy: -0.181
local terms energy: -137.090901
where:
bonds (distance) C4'-P energy: -27.630
bonds (distance) P-C4' energy: -28.833
flat angles C4'-P-C4' energy: -23.887
flat angles P-C4'-P energy: -26.268
tors. eta vs tors. theta energy: -30.473
Dist. restrs. and SS energy: 11.717 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 414
Temperature: 1.200000
Total energy: -296.341573 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -296.341573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.886732 (E_RNA)
where:
Base-Base interactions energy: -186.324
where: short stacking energy: -74.366
Base-Backbone interact. energy: 0.577
local terms energy: -125.139306
where:
bonds (distance) C4'-P energy: -33.009
bonds (distance) P-C4' energy: -30.668
flat angles C4'-P-C4' energy: -28.434
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -20.117
Dist. restrs. and SS energy: 14.545 (S_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: -258.305563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.305563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -269.866725 (E_RNA)
where:
Base-Base interactions energy: -143.939
where: short stacking energy: -79.900
Base-Backbone interact. energy: -0.477
local terms energy: -125.451181
where:
bonds (distance) C4'-P energy: -24.704
bonds (distance) P-C4' energy: -29.411
flat angles C4'-P-C4' energy: -27.917
flat angles P-C4'-P energy: -25.926
tors. eta vs tors. theta energy: -17.493
Dist. restrs. and SS energy: 11.561 (S_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: 414
Temperature: 1.300000
Total energy: -146.832853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.832853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.806661 (E_RNA)
where:
Base-Base interactions energy: -65.089
where: short stacking energy: -47.760
Base-Backbone interact. energy: -0.497
local terms energy: -92.221268
where:
bonds (distance) C4'-P energy: -26.204
bonds (distance) P-C4' energy: -29.501
flat angles C4'-P-C4' energy: -22.196
flat angles P-C4'-P energy: -17.768
tors. eta vs tors. theta energy: 3.448
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: 10, replica: 2
=====================================
Write number: 414
Temperature: 1.350000
Total energy: -124.667984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -124.667984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -135.765387 (E_RNA)
where:
Base-Base interactions energy: -50.240
where: short stacking energy: -37.827
Base-Backbone interact. energy: -0.759
local terms energy: -84.765688
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -27.808
flat angles C4'-P-C4' energy: -19.992
flat angles P-C4'-P energy: -10.587
tors. eta vs tors. theta energy: 3.033
Dist. restrs. and SS energy: 11.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 415
Temperature: 0.900000
Total energy: -540.089117 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.089117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.806141 (E_RNA)
where:
Base-Base interactions energy: -376.651
where: short stacking energy: -158.308
Base-Backbone interact. energy: 0.130
local terms energy: -177.285741
where:
bonds (distance) C4'-P energy: -36.925
bonds (distance) P-C4' energy: -29.741
flat angles C4'-P-C4' energy: -38.375
flat angles P-C4'-P energy: -26.453
tors. eta vs tors. theta energy: -45.791
Dist. restrs. and SS energy: 13.717 (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: 1
=====================================
Write number: 415
Temperature: 0.950000
Total energy: -523.733754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.733754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.252082 (E_RNA)
where:
Base-Base interactions energy: -361.564
where: short stacking energy: -146.195
Base-Backbone interact. energy: 0.711
local terms energy: -173.399458
where:
bonds (distance) C4'-P energy: -32.915
bonds (distance) P-C4' energy: -36.256
flat angles C4'-P-C4' energy: -36.686
flat angles P-C4'-P energy: -23.163
tors. eta vs tors. theta energy: -44.380
Dist. restrs. and SS energy: 10.518 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 415
Temperature: 1.000000
Total energy: -494.039259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.039259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.430185 (E_RNA)
where:
Base-Base interactions energy: -344.655
where: short stacking energy: -125.198
Base-Backbone interact. energy: -1.413
local terms energy: -161.361770
where:
bonds (distance) C4'-P energy: -32.404
bonds (distance) P-C4' energy: -33.755
flat angles C4'-P-C4' energy: -36.708
flat angles P-C4'-P energy: -21.314
tors. eta vs tors. theta energy: -37.181
Dist. restrs. and SS energy: 13.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 415
Temperature: 1.050000
Total energy: -453.016120 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.016120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.285356 (E_RNA)
where:
Base-Base interactions energy: -320.377
where: short stacking energy: -122.915
Base-Backbone interact. energy: -0.403
local terms energy: -141.505379
where:
bonds (distance) C4'-P energy: -26.443
bonds (distance) P-C4' energy: -30.007
flat angles C4'-P-C4' energy: -30.264
flat angles P-C4'-P energy: -19.143
tors. eta vs tors. theta energy: -35.647
Dist. restrs. and SS energy: 9.269 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 415
Temperature: 1.100000
Total energy: -386.269392 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.269392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.725988 (E_RNA)
where:
Base-Base interactions energy: -258.303
where: short stacking energy: -102.025
Base-Backbone interact. energy: -1.610
local terms energy: -131.812388
where:
bonds (distance) C4'-P energy: -25.306
bonds (distance) P-C4' energy: -32.269
flat angles C4'-P-C4' energy: -26.199
flat angles P-C4'-P energy: -20.448
tors. eta vs tors. theta energy: -27.591
Dist. restrs. and SS energy: 5.457 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 415
Temperature: 1.150000
Total energy: -342.574323 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.574323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.412655 (E_RNA)
where:
Base-Base interactions energy: -205.143
where: short stacking energy: -87.341
Base-Backbone interact. energy: -1.427
local terms energy: -151.842874
where:
bonds (distance) C4'-P energy: -35.663
bonds (distance) P-C4' energy: -35.699
flat angles C4'-P-C4' energy: -28.309
flat angles P-C4'-P energy: -22.372
tors. eta vs tors. theta energy: -29.799
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: 7, replica: 8
=====================================
Write number: 415
Temperature: 1.200000
Total energy: -317.141567 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.141567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.307329 (E_RNA)
where:
Base-Base interactions energy: -205.747
where: short stacking energy: -80.807
Base-Backbone interact. energy: 0.613
local terms energy: -134.172967
where:
bonds (distance) C4'-P energy: -26.126
bonds (distance) P-C4' energy: -36.978
flat angles C4'-P-C4' energy: -30.873
flat angles P-C4'-P energy: -15.863
tors. eta vs tors. theta energy: -24.332
Dist. restrs. and SS energy: 22.166 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 415
Temperature: 1.250000
Total energy: -184.243172 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.243172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.533221 (E_RNA)
where:
Base-Base interactions energy: -89.998
where: short stacking energy: -41.636
Base-Backbone interact. energy: -0.067
local terms energy: -103.468470
where:
bonds (distance) C4'-P energy: -28.933
bonds (distance) P-C4' energy: -29.568
flat angles C4'-P-C4' energy: -23.559
flat angles P-C4'-P energy: -17.513
tors. eta vs tors. theta energy: -3.895
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: 9, replica: 6
=====================================
Write number: 415
Temperature: 1.300000
Total energy: -179.918128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.918128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.914433 (E_RNA)
where:
Base-Base interactions energy: -96.228
where: short stacking energy: -40.839
Base-Backbone interact. energy: -1.328
local terms energy: -97.358993
where:
bonds (distance) C4'-P energy: -29.083
bonds (distance) P-C4' energy: -21.067
flat angles C4'-P-C4' energy: -27.666
flat angles P-C4'-P energy: -20.529
tors. eta vs tors. theta energy: 0.985
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: 2
=====================================
Write number: 415
Temperature: 1.350000
Total energy: -143.798901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.798901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.768810 (E_RNA)
where:
Base-Base interactions energy: -65.047
where: short stacking energy: -39.050
Base-Backbone interact. energy: -0.980
local terms energy: -96.742459
where:
bonds (distance) C4'-P energy: -28.441
bonds (distance) P-C4' energy: -34.029
flat angles C4'-P-C4' energy: -22.941
flat angles P-C4'-P energy: -18.272
tors. eta vs tors. theta energy: 6.941
Dist. restrs. and SS energy: 18.970 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 416
Temperature: 0.900000
Total energy: -533.532443 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.532443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.845847 (E_RNA)
where:
Base-Base interactions energy: -367.235
where: short stacking energy: -144.480
Base-Backbone interact. energy: -1.222
local terms energy: -174.388938
where:
bonds (distance) C4'-P energy: -35.191
bonds (distance) P-C4' energy: -35.920
flat angles C4'-P-C4' energy: -35.808
flat angles P-C4'-P energy: -24.485
tors. eta vs tors. theta energy: -42.985
Dist. restrs. and SS energy: 9.313 (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: 1
=====================================
Write number: 416
Temperature: 0.950000
Total energy: -507.554957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.554957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.682700 (E_RNA)
where:
Base-Base interactions energy: -367.857
where: short stacking energy: -140.596
Base-Backbone interact. energy: -1.131
local terms energy: -151.694304
where:
bonds (distance) C4'-P energy: -33.147
bonds (distance) P-C4' energy: -23.243
flat angles C4'-P-C4' energy: -35.982
flat angles P-C4'-P energy: -18.668
tors. eta vs tors. theta energy: -40.655
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: 3, replica: 10
=====================================
Write number: 416
Temperature: 1.000000
Total energy: -495.685495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.685495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.269664 (E_RNA)
where:
Base-Base interactions energy: -350.934
where: short stacking energy: -139.150
Base-Backbone interact. energy: 0.429
local terms energy: -156.764933
where:
bonds (distance) C4'-P energy: -29.988
bonds (distance) P-C4' energy: -32.523
flat angles C4'-P-C4' energy: -36.232
flat angles P-C4'-P energy: -22.049
tors. eta vs tors. theta energy: -35.973
Dist. restrs. and SS energy: 11.584 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 416
Temperature: 1.050000
Total energy: -452.055476 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -452.055476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.907174 (E_RNA)
where:
Base-Base interactions energy: -310.749
where: short stacking energy: -123.840
Base-Backbone interact. energy: 0.290
local terms energy: -153.447483
where:
bonds (distance) C4'-P energy: -33.599
bonds (distance) P-C4' energy: -31.690
flat angles C4'-P-C4' energy: -25.154
flat angles P-C4'-P energy: -25.202
tors. eta vs tors. theta energy: -37.803
Dist. restrs. and SS energy: 11.852 (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: 7
=====================================
Write number: 416
Temperature: 1.100000
Total energy: -396.463453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.463453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.458320 (E_RNA)
where:
Base-Base interactions energy: -256.659
where: short stacking energy: -118.935
Base-Backbone interact. energy: 0.967
local terms energy: -150.476779
where:
bonds (distance) C4'-P energy: -34.100
bonds (distance) P-C4' energy: -28.991
flat angles C4'-P-C4' energy: -32.742
flat angles P-C4'-P energy: -20.373
tors. eta vs tors. theta energy: -34.271
Dist. restrs. and SS energy: 8.995 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.710 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 416
Temperature: 1.150000
Total energy: -374.411022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.411022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.977339 (E_RNA)
where:
Base-Base interactions energy: -253.148
where: short stacking energy: -105.312
Base-Backbone interact. energy: 0.001
local terms energy: -127.830144
where:
bonds (distance) C4'-P energy: -24.718
bonds (distance) P-C4' energy: -26.440
flat angles C4'-P-C4' energy: -35.042
flat angles P-C4'-P energy: -14.120
tors. eta vs tors. theta energy: -27.510
Dist. restrs. and SS energy: 6.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 416
Temperature: 1.200000
Total energy: -300.071770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -300.071770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.203129 (E_RNA)
where:
Base-Base interactions energy: -182.501
where: short stacking energy: -78.623
Base-Backbone interact. energy: 0.072
local terms energy: -134.773513
where:
bonds (distance) C4'-P energy: -35.154
bonds (distance) P-C4' energy: -29.692
flat angles C4'-P-C4' energy: -32.436
flat angles P-C4'-P energy: -20.449
tors. eta vs tors. theta energy: -17.043
Dist. restrs. and SS energy: 17.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 416
Temperature: 1.250000
Total energy: -199.163866 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.163866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -214.753436 (E_RNA)
where:
Base-Base interactions energy: -107.026
where: short stacking energy: -57.756
Base-Backbone interact. energy: -0.218
local terms energy: -107.509947
where:
bonds (distance) C4'-P energy: -17.537
bonds (distance) P-C4' energy: -37.695
flat angles C4'-P-C4' energy: -24.985
flat angles P-C4'-P energy: -17.812
tors. eta vs tors. theta energy: -9.481
Dist. restrs. and SS energy: 15.590 (S_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: -160.903380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.903380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.397093 (E_RNA)
where:
Base-Base interactions energy: -79.616
where: short stacking energy: -44.578
Base-Backbone interact. energy: -0.485
local terms energy: -94.296311
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -30.323
flat angles C4'-P-C4' energy: -20.550
flat angles P-C4'-P energy: -8.498
tors. eta vs tors. theta energy: -7.033
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: 2
=====================================
Write number: 416
Temperature: 1.350000
Total energy: -141.882615 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.882615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.634576 (E_RNA)
where:
Base-Base interactions energy: -75.021
where: short stacking energy: -49.379
Base-Backbone interact. energy: -0.062
local terms energy: -88.551812
where:
bonds (distance) C4'-P energy: -22.440
bonds (distance) P-C4' energy: -28.844
flat angles C4'-P-C4' energy: -26.951
flat angles P-C4'-P energy: -18.683
tors. eta vs tors. theta energy: 8.366
Dist. restrs. and SS energy: 21.752 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 417
Temperature: 0.900000
Total energy: -529.728975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.728975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.924026 (E_RNA)
where:
Base-Base interactions energy: -370.095
where: short stacking energy: -136.103
Base-Backbone interact. energy: -1.239
local terms energy: -170.590020
where:
bonds (distance) C4'-P energy: -28.437
bonds (distance) P-C4' energy: -33.250
flat angles C4'-P-C4' energy: -36.729
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -46.383
Dist. restrs. and SS energy: 12.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 417
Temperature: 0.950000
Total energy: -499.134705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.134705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.389600 (E_RNA)
where:
Base-Base interactions energy: -350.282
where: short stacking energy: -132.184
Base-Backbone interact. energy: 0.047
local terms energy: -162.154582
where:
bonds (distance) C4'-P energy: -38.590
bonds (distance) P-C4' energy: -34.203
flat angles C4'-P-C4' energy: -34.188
flat angles P-C4'-P energy: -24.904
tors. eta vs tors. theta energy: -30.270
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: 3, replica: 1
=====================================
Write number: 417
Temperature: 1.000000
Total energy: -506.189973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.189973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.163548 (E_RNA)
where:
Base-Base interactions energy: -348.602
where: short stacking energy: -147.206
Base-Backbone interact. energy: -1.570
local terms energy: -166.991797
where:
bonds (distance) C4'-P energy: -36.742
bonds (distance) P-C4' energy: -32.267
flat angles C4'-P-C4' energy: -31.454
flat angles P-C4'-P energy: -23.740
tors. eta vs tors. theta energy: -42.789
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: 4, replica: 9
=====================================
Write number: 417
Temperature: 1.050000
Total energy: -465.758319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.758319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.279637 (E_RNA)
where:
Base-Base interactions energy: -329.223
where: short stacking energy: -136.653
Base-Backbone interact. energy: 0.452
local terms energy: -148.508689
where:
bonds (distance) C4'-P energy: -25.458
bonds (distance) P-C4' energy: -30.486
flat angles C4'-P-C4' energy: -27.929
flat angles P-C4'-P energy: -28.293
tors. eta vs tors. theta energy: -36.343
Dist. restrs. and SS energy: 11.521 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 417
Temperature: 1.100000
Total energy: -375.139007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.139007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.263480 (E_RNA)
where:
Base-Base interactions energy: -243.969
where: short stacking energy: -107.913
Base-Backbone interact. energy: -0.226
local terms energy: -142.069378
where:
bonds (distance) C4'-P energy: -32.362
bonds (distance) P-C4' energy: -37.267
flat angles C4'-P-C4' energy: -28.561
flat angles P-C4'-P energy: -18.782
tors. eta vs tors. theta energy: -25.098
Dist. restrs. and SS energy: 11.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 417
Temperature: 1.150000
Total energy: -414.892683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.892683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.845701 (E_RNA)
where:
Base-Base interactions energy: -276.609
where: short stacking energy: -127.873
Base-Backbone interact. energy: 0.702
local terms energy: -145.170652
where:
bonds (distance) C4'-P energy: -24.330
bonds (distance) P-C4' energy: -32.094
flat angles C4'-P-C4' energy: -32.187
flat angles P-C4'-P energy: -23.501
tors. eta vs tors. theta energy: -33.060
Dist. restrs. and SS energy: 5.953 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 417
Temperature: 1.200000
Total energy: -298.187445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.187445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.560312 (E_RNA)
where:
Base-Base interactions energy: -202.571
where: short stacking energy: -78.180
Base-Backbone interact. energy: -0.838
local terms energy: -113.151328
where:
bonds (distance) C4'-P energy: -31.274
bonds (distance) P-C4' energy: -33.087
flat angles C4'-P-C4' energy: -22.476
flat angles P-C4'-P energy: -14.278
tors. eta vs tors. theta energy: -12.036
Dist. restrs. and SS energy: 18.373 (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: 6
=====================================
Write number: 417
Temperature: 1.250000
Total energy: -177.080423 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.080423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.846816 (E_RNA)
where:
Base-Base interactions energy: -84.530
where: short stacking energy: -45.091
Base-Backbone interact. energy: -1.056
local terms energy: -100.260927
where:
bonds (distance) C4'-P energy: -23.941
bonds (distance) P-C4' energy: -27.643
flat angles C4'-P-C4' energy: -27.963
flat angles P-C4'-P energy: -18.634
tors. eta vs tors. theta energy: -2.080
Dist. restrs. and SS energy: 8.766 (S_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: 417
Temperature: 1.300000
Total energy: -136.174621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -136.174621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.646536 (E_RNA)
where:
Base-Base interactions energy: -58.302
where: short stacking energy: -34.541
Base-Backbone interact. energy: 7.151
local terms energy: -96.496004
where:
bonds (distance) C4'-P energy: -26.742
bonds (distance) P-C4' energy: -29.532
flat angles C4'-P-C4' energy: -21.616
flat angles P-C4'-P energy: -18.639
tors. eta vs tors. theta energy: 0.032
Dist. restrs. and SS energy: 11.472 (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: 2
=====================================
Write number: 417
Temperature: 1.350000
Total energy: -129.442033 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -129.442033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.361400 (E_RNA)
where:
Base-Base interactions energy: -57.831
where: short stacking energy: -23.414
Base-Backbone interact. energy: -2.249
local terms energy: -94.005055
where:
bonds (distance) C4'-P energy: -28.626
bonds (distance) P-C4' energy: -29.924
flat angles C4'-P-C4' energy: -20.383
flat angles P-C4'-P energy: -18.703
tors. eta vs tors. theta energy: 3.632
Dist. restrs. and SS energy: 22.919 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.724 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 418
Temperature: 0.900000
Total energy: -529.592022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.592022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.678622 (E_RNA)
where:
Base-Base interactions energy: -368.405
where: short stacking energy: -141.498
Base-Backbone interact. energy: -0.896
local terms energy: -173.377787
where:
bonds (distance) C4'-P energy: -36.898
bonds (distance) P-C4' energy: -37.559
flat angles C4'-P-C4' energy: -34.898
flat angles P-C4'-P energy: -21.074
tors. eta vs tors. theta energy: -42.949
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: 2, replica: 10
=====================================
Write number: 418
Temperature: 0.950000
Total energy: -499.966946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.966946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.633908 (E_RNA)
where:
Base-Base interactions energy: -361.901
where: short stacking energy: -135.687
Base-Backbone interact. energy: -3.048
local terms energy: -146.685078
where:
bonds (distance) C4'-P energy: -30.973
bonds (distance) P-C4' energy: -29.807
flat angles C4'-P-C4' energy: -28.638
flat angles P-C4'-P energy: -20.974
tors. eta vs tors. theta energy: -36.294
Dist. restrs. and SS energy: 11.667 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 418
Temperature: 1.000000
Total energy: -497.491849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.491849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.544166 (E_RNA)
where:
Base-Base interactions energy: -339.495
where: short stacking energy: -142.113
Base-Backbone interact. energy: -2.224
local terms energy: -168.825037
where:
bonds (distance) C4'-P energy: -27.846
bonds (distance) P-C4' energy: -31.860
flat angles C4'-P-C4' energy: -38.585
flat angles P-C4'-P energy: -26.463
tors. eta vs tors. theta energy: -44.071
Dist. restrs. and SS energy: 13.052 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 418
Temperature: 1.050000
Total energy: -478.985346 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.985346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.350359 (E_RNA)
where:
Base-Base interactions energy: -330.258
where: short stacking energy: -130.858
Base-Backbone interact. energy: -0.105
local terms energy: -157.986785
where:
bonds (distance) C4'-P energy: -32.851
bonds (distance) P-C4' energy: -21.916
flat angles C4'-P-C4' energy: -37.593
flat angles P-C4'-P energy: -24.259
tors. eta vs tors. theta energy: -41.367
Dist. restrs. and SS energy: 9.365 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 418
Temperature: 1.100000
Total energy: -409.921053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.921053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.474191 (E_RNA)
where:
Base-Base interactions energy: -261.007
where: short stacking energy: -113.399
Base-Backbone interact. energy: -0.241
local terms energy: -155.225766
where:
bonds (distance) C4'-P energy: -34.176
bonds (distance) P-C4' energy: -34.381
flat angles C4'-P-C4' energy: -35.875
flat angles P-C4'-P energy: -13.987
tors. eta vs tors. theta energy: -36.807
Dist. restrs. and SS energy: 6.553 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 418
Temperature: 1.150000
Total energy: -365.763173 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.763173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.043430 (E_RNA)
where:
Base-Base interactions energy: -230.824
where: short stacking energy: -95.013
Base-Backbone interact. energy: -1.153
local terms energy: -145.066137
where:
bonds (distance) C4'-P energy: -34.678
bonds (distance) P-C4' energy: -27.921
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -20.473
tors. eta vs tors. theta energy: -27.406
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: 7, replica: 8
=====================================
Write number: 418
Temperature: 1.200000
Total energy: -317.966181 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.966181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.117104 (E_RNA)
where:
Base-Base interactions energy: -193.501
where: short stacking energy: -79.224
Base-Backbone interact. energy: -1.723
local terms energy: -136.893193
where:
bonds (distance) C4'-P energy: -33.023
bonds (distance) P-C4' energy: -33.189
flat angles C4'-P-C4' energy: -33.663
flat angles P-C4'-P energy: -19.204
tors. eta vs tors. theta energy: -17.814
Dist. restrs. and SS energy: 14.151 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 418
Temperature: 1.250000
Total energy: -198.584875 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -198.584875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.649195 (E_RNA)
where:
Base-Base interactions energy: -120.547
where: short stacking energy: -50.617
Base-Backbone interact. energy: -1.520
local terms energy: -89.202868
where:
bonds (distance) C4'-P energy: -26.221
bonds (distance) P-C4' energy: -27.098
flat angles C4'-P-C4' energy: -30.831
flat angles P-C4'-P energy: -10.468
tors. eta vs tors. theta energy: 5.414
Dist. restrs. and SS energy: 12.064 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 2
=====================================
Write number: 418
Temperature: 1.300000
Total energy: -199.938104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -199.938104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.619816 (E_RNA)
where:
Base-Base interactions energy: -107.019
where: short stacking energy: -53.741
Base-Backbone interact. energy: -0.396
local terms energy: -117.204642
where:
bonds (distance) C4'-P energy: -32.067
bonds (distance) P-C4' energy: -27.061
flat angles C4'-P-C4' energy: -29.982
flat angles P-C4'-P energy: -21.633
tors. eta vs tors. theta energy: -6.462
Dist. restrs. and SS energy: 24.682 (S_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: 418
Temperature: 1.350000
Total energy: -139.015735 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.015735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.560425 (E_RNA)
where:
Base-Base interactions energy: -50.184
where: short stacking energy: -36.654
Base-Backbone interact. energy: 2.443
local terms energy: -107.819055
where:
bonds (distance) C4'-P energy: -36.597
bonds (distance) P-C4' energy: -29.134
flat angles C4'-P-C4' energy: -27.869
flat angles P-C4'-P energy: -16.354
tors. eta vs tors. theta energy: 2.135
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 419
Temperature: 0.900000
Total energy: -537.152556 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.152556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.166102 (E_RNA)
where:
Base-Base interactions energy: -375.327
where: short stacking energy: -139.909
Base-Backbone interact. energy: -1.400
local terms energy: -172.438866
where:
bonds (distance) C4'-P energy: -33.519
bonds (distance) P-C4' energy: -36.112
flat angles C4'-P-C4' energy: -34.648
flat angles P-C4'-P energy: -25.506
tors. eta vs tors. theta energy: -42.654
Dist. restrs. and SS energy: 12.014 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 419
Temperature: 0.950000
Total energy: -506.160290 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.160290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.329170 (E_RNA)
where:
Base-Base interactions energy: -342.130
where: short stacking energy: -133.926
Base-Backbone interact. energy: -1.929
local terms energy: -174.270179
where:
bonds (distance) C4'-P energy: -36.790
bonds (distance) P-C4' energy: -34.219
flat angles C4'-P-C4' energy: -29.295
flat angles P-C4'-P energy: -29.259
tors. eta vs tors. theta energy: -44.709
Dist. restrs. and SS energy: 12.169 (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: 10
=====================================
Write number: 419
Temperature: 1.000000
Total energy: -512.188674 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.188674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.962615 (E_RNA)
where:
Base-Base interactions energy: -364.812
where: short stacking energy: -132.692
Base-Backbone interact. energy: -0.820
local terms energy: -161.330917
where:
bonds (distance) C4'-P energy: -35.035
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -31.889
flat angles P-C4'-P energy: -26.120
tors. eta vs tors. theta energy: -39.591
Dist. restrs. and SS energy: 14.774 (S_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: 419
Temperature: 1.050000
Total energy: -465.307618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -465.307618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.122412 (E_RNA)
where:
Base-Base interactions energy: -325.932
where: short stacking energy: -133.238
Base-Backbone interact. energy: 1.296
local terms energy: -152.486535
where:
bonds (distance) C4'-P energy: -27.058
bonds (distance) P-C4' energy: -29.621
flat angles C4'-P-C4' energy: -33.460
flat angles P-C4'-P energy: -24.483
tors. eta vs tors. theta energy: -37.865
Dist. restrs. and SS energy: 11.815 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 419
Temperature: 1.100000
Total energy: -405.429941 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.429941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.564586 (E_RNA)
where:
Base-Base interactions energy: -278.160
where: short stacking energy: -109.370
Base-Backbone interact. energy: -0.361
local terms energy: -137.043783
where:
bonds (distance) C4'-P energy: -29.221
bonds (distance) P-C4' energy: -30.724
flat angles C4'-P-C4' energy: -32.991
flat angles P-C4'-P energy: -13.458
tors. eta vs tors. theta energy: -30.649
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: 6, replica: 7
=====================================
Write number: 419
Temperature: 1.150000
Total energy: -331.723764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.723764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.319888 (E_RNA)
where:
Base-Base interactions energy: -231.685
where: short stacking energy: -98.975
Base-Backbone interact. energy: -0.936
local terms energy: -113.699083
where:
bonds (distance) C4'-P energy: -22.337
bonds (distance) P-C4' energy: -30.779
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -20.236
tors. eta vs tors. theta energy: -13.045
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: 7, replica: 8
=====================================
Write number: 419
Temperature: 1.200000
Total energy: -316.493345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.493345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.850306 (E_RNA)
where:
Base-Base interactions energy: -210.730
where: short stacking energy: -92.834
Base-Backbone interact. energy: -0.347
local terms energy: -127.773434
where:
bonds (distance) C4'-P energy: -31.226
bonds (distance) P-C4' energy: -36.286
flat angles C4'-P-C4' energy: -27.042
flat angles P-C4'-P energy: -14.855
tors. eta vs tors. theta energy: -18.365
Dist. restrs. and SS energy: 22.357 (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: 2
=====================================
Write number: 419
Temperature: 1.250000
Total energy: -186.861668 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.861668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.361001 (E_RNA)
where:
Base-Base interactions energy: -111.277
where: short stacking energy: -54.851
Base-Backbone interact. energy: -0.303
local terms energy: -88.780358
where:
bonds (distance) C4'-P energy: -27.338
bonds (distance) P-C4' energy: -27.669
flat angles C4'-P-C4' energy: -20.467
flat angles P-C4'-P energy: -9.022
tors. eta vs tors. theta energy: -4.284
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: 9, replica: 6
=====================================
Write number: 419
Temperature: 1.300000
Total energy: -177.238653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.238653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.567716 (E_RNA)
where:
Base-Base interactions energy: -101.669
where: short stacking energy: -45.025
Base-Backbone interact. energy: -1.417
local terms energy: -93.480958
where:
bonds (distance) C4'-P energy: -24.393
bonds (distance) P-C4' energy: -33.337
flat angles C4'-P-C4' energy: -20.058
flat angles P-C4'-P energy: -16.602
tors. eta vs tors. theta energy: 0.909
Dist. restrs. and SS energy: 19.329 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 419
Temperature: 1.350000
Total energy: -137.919626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -137.919626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.833895 (E_RNA)
where:
Base-Base interactions energy: -66.964
where: short stacking energy: -42.036
Base-Backbone interact. energy: -1.240
local terms energy: -83.630161
where:
bonds (distance) C4'-P energy: -17.453
bonds (distance) P-C4' energy: -31.072
flat angles C4'-P-C4' energy: -27.645
flat angles P-C4'-P energy: -8.243
tors. eta vs tors. theta energy: 0.783
Dist. restrs. and SS energy: 13.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 420
Temperature: 0.900000
Total energy: -547.110017 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -547.110017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.703678 (E_RNA)
where:
Base-Base interactions energy: -379.014
where: short stacking energy: -155.492
Base-Backbone interact. energy: -1.431
local terms energy: -180.259029
where:
bonds (distance) C4'-P energy: -36.349
bonds (distance) P-C4' energy: -35.828
flat angles C4'-P-C4' energy: -33.103
flat angles P-C4'-P energy: -25.761
tors. eta vs tors. theta energy: -49.218
Dist. restrs. and SS energy: 13.594 (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: 1
=====================================
Write number: 420
Temperature: 0.950000
Total energy: -507.793197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.793197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.989562 (E_RNA)
where:
Base-Base interactions energy: -342.138
where: short stacking energy: -133.619
Base-Backbone interact. energy: -1.254
local terms energy: -173.598436
where:
bonds (distance) C4'-P energy: -32.508
bonds (distance) P-C4' energy: -35.506
flat angles C4'-P-C4' energy: -35.563
flat angles P-C4'-P energy: -20.083
tors. eta vs tors. theta energy: -49.937
Dist. restrs. and SS energy: 9.196 (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: 420
Temperature: 1.000000
Total energy: -516.497403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.497403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.044408 (E_RNA)
where:
Base-Base interactions energy: -372.290
where: short stacking energy: -133.708
Base-Backbone interact. energy: -1.929
local terms energy: -158.825589
where:
bonds (distance) C4'-P energy: -27.220
bonds (distance) P-C4' energy: -34.252
flat angles C4'-P-C4' energy: -34.688
flat angles P-C4'-P energy: -27.611
tors. eta vs tors. theta energy: -35.055
Dist. restrs. and SS energy: 16.547 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 420
Temperature: 1.050000
Total energy: -444.612954 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -444.612954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.091144 (E_RNA)
where:
Base-Base interactions energy: -320.517
where: short stacking energy: -125.057
Base-Backbone interact. energy: 1.883
local terms energy: -137.457102
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -28.794
flat angles C4'-P-C4' energy: -32.993
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -30.199
Dist. restrs. and SS energy: 11.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 420
Temperature: 1.100000
Total energy: -416.798736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.798736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.393457 (E_RNA)
where:
Base-Base interactions energy: -275.784
where: short stacking energy: -126.268
Base-Backbone interact. energy: -0.372
local terms energy: -149.237554
where:
bonds (distance) C4'-P energy: -32.024
bonds (distance) P-C4' energy: -28.503
flat angles C4'-P-C4' energy: -34.646
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -34.354
Dist. restrs. and SS energy: 8.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 420
Temperature: 1.150000
Total energy: -367.912483 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -367.912483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.331403 (E_RNA)
where:
Base-Base interactions energy: -251.716
where: short stacking energy: -106.323
Base-Backbone interact. energy: 0.944
local terms energy: -129.559113
where:
bonds (distance) C4'-P energy: -26.190
bonds (distance) P-C4' energy: -37.814
flat angles C4'-P-C4' energy: -25.100
flat angles P-C4'-P energy: -18.856
tors. eta vs tors. theta energy: -21.599
Dist. restrs. and SS energy: 12.419 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 420
Temperature: 1.200000
Total energy: -224.455733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.455733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -240.522318 (E_RNA)
where:
Base-Base interactions energy: -122.175
where: short stacking energy: -67.862
Base-Backbone interact. energy: -1.229
local terms energy: -117.118328
where:
bonds (distance) C4'-P energy: -30.001
bonds (distance) P-C4' energy: -27.793
flat angles C4'-P-C4' energy: -32.665
flat angles P-C4'-P energy: -18.878
tors. eta vs tors. theta energy: -7.781
Dist. restrs. and SS energy: 16.067 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 420
Temperature: 1.250000
Total energy: -239.366178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -239.366178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.157544 (E_RNA)
where:
Base-Base interactions energy: -155.069
where: short stacking energy: -57.206
Base-Backbone interact. energy: 1.035
local terms energy: -105.123551
where:
bonds (distance) C4'-P energy: -26.173
bonds (distance) P-C4' energy: -31.682
flat angles C4'-P-C4' energy: -22.159
flat angles P-C4'-P energy: -19.207
tors. eta vs tors. theta energy: -5.904
Dist. restrs. and SS energy: 19.791 (S_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: 420
Temperature: 1.300000
Total energy: -152.805676 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.805676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.042720 (E_RNA)
where:
Base-Base interactions energy: -58.626
where: short stacking energy: -36.756
Base-Backbone interact. energy: 0.618
local terms energy: -103.034744
where:
bonds (distance) C4'-P energy: -23.638
bonds (distance) P-C4' energy: -37.823
flat angles C4'-P-C4' energy: -21.874
flat angles P-C4'-P energy: -15.041
tors. eta vs tors. theta energy: -4.659
Dist. restrs. and SS energy: 8.237 (S_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: -173.077107 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.077107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.833247 (E_RNA)
where:
Base-Base interactions energy: -86.741
where: short stacking energy: -44.204
Base-Backbone interact. energy: -0.940
local terms energy: -106.152031
where:
bonds (distance) C4'-P energy: -34.984
bonds (distance) P-C4' energy: -26.839
flat angles C4'-P-C4' energy: -31.782
flat angles P-C4'-P energy: -15.648
tors. eta vs tors. theta energy: 3.101
Dist. restrs. and SS energy: 20.756 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 421
Temperature: 0.900000
Total energy: -525.266163 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.266163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.995059 (E_RNA)
where:
Base-Base interactions energy: -368.673
where: short stacking energy: -146.088
Base-Backbone interact. energy: -1.918
local terms energy: -167.404623
where:
bonds (distance) C4'-P energy: -26.351
bonds (distance) P-C4' energy: -40.713
flat angles C4'-P-C4' energy: -33.534
flat angles P-C4'-P energy: -22.727
tors. eta vs tors. theta energy: -44.080
Dist. restrs. and SS energy: 12.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 421
Temperature: 0.950000
Total energy: -495.925675 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.925675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.286440 (E_RNA)
where:
Base-Base interactions energy: -351.536
where: short stacking energy: -144.648
Base-Backbone interact. energy: -0.848
local terms energy: -156.902070
where:
bonds (distance) C4'-P energy: -30.301
bonds (distance) P-C4' energy: -34.271
flat angles C4'-P-C4' energy: -34.235
flat angles P-C4'-P energy: -16.632
tors. eta vs tors. theta energy: -41.463
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: 3, replica: 10
=====================================
Write number: 421
Temperature: 1.000000
Total energy: -493.613086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.613086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.510399 (E_RNA)
where:
Base-Base interactions energy: -357.014
where: short stacking energy: -138.732
Base-Backbone interact. energy: -1.279
local terms energy: -149.217405
where:
bonds (distance) C4'-P energy: -32.890
bonds (distance) P-C4' energy: -27.379
flat angles C4'-P-C4' energy: -34.327
flat angles P-C4'-P energy: -17.728
tors. eta vs tors. theta energy: -36.893
Dist. restrs. and SS energy: 13.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 421
Temperature: 1.050000
Total energy: -445.704459 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.704459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.028604 (E_RNA)
where:
Base-Base interactions energy: -313.708
where: short stacking energy: -122.855
Base-Backbone interact. energy: 0.710
local terms energy: -142.030873
where:
bonds (distance) C4'-P energy: -31.829
bonds (distance) P-C4' energy: -28.403
flat angles C4'-P-C4' energy: -37.813
flat angles P-C4'-P energy: -6.936
tors. eta vs tors. theta energy: -37.051
Dist. restrs. and SS energy: 9.324 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 421
Temperature: 1.100000
Total energy: -409.031979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.031979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.101894 (E_RNA)
where:
Base-Base interactions energy: -275.321
where: short stacking energy: -111.930
Base-Backbone interact. energy: 0.356
local terms energy: -141.136445
where:
bonds (distance) C4'-P energy: -21.686
bonds (distance) P-C4' energy: -35.428
flat angles C4'-P-C4' energy: -26.693
flat angles P-C4'-P energy: -25.233
tors. eta vs tors. theta energy: -32.096
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: 6, replica: 7
=====================================
Write number: 421
Temperature: 1.150000
Total energy: -369.978015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.978015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.727996 (E_RNA)
where:
Base-Base interactions energy: -246.749
where: short stacking energy: -111.199
Base-Backbone interact. energy: 0.278
local terms energy: -133.256959
where:
bonds (distance) C4'-P energy: -27.806
bonds (distance) P-C4' energy: -24.511
flat angles C4'-P-C4' energy: -27.761
flat angles P-C4'-P energy: -20.538
tors. eta vs tors. theta energy: -32.642
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: 7, replica: 2
=====================================
Write number: 421
Temperature: 1.200000
Total energy: -292.998205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.998205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.960511 (E_RNA)
where:
Base-Base interactions energy: -186.718
where: short stacking energy: -88.457
Base-Backbone interact. energy: 1.417
local terms energy: -123.660301
where:
bonds (distance) C4'-P energy: -28.129
bonds (distance) P-C4' energy: -25.902
flat angles C4'-P-C4' energy: -29.179
flat angles P-C4'-P energy: -19.276
tors. eta vs tors. theta energy: -21.174
Dist. restrs. and SS energy: 15.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 421
Temperature: 1.250000
Total energy: -243.541279 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -243.541279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.534625 (E_RNA)
where:
Base-Base interactions energy: -139.453
where: short stacking energy: -53.537
Base-Backbone interact. energy: -1.213
local terms energy: -118.868525
where:
bonds (distance) C4'-P energy: -33.093
bonds (distance) P-C4' energy: -35.550
flat angles C4'-P-C4' energy: -26.697
flat angles P-C4'-P energy: -16.315
tors. eta vs tors. theta energy: -7.214
Dist. restrs. and SS energy: 15.993 (S_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: -157.426077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.426077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.282283 (E_RNA)
where:
Base-Base interactions energy: -53.946
where: short stacking energy: -41.442
Base-Backbone interact. energy: -0.733
local terms energy: -120.603023
where:
bonds (distance) C4'-P energy: -31.970
bonds (distance) P-C4' energy: -34.830
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -23.666
tors. eta vs tors. theta energy: -2.881
Dist. restrs. and SS energy: 17.856 (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: 421
Temperature: 1.350000
Total energy: -180.608345 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.608345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.976921 (E_RNA)
where:
Base-Base interactions energy: -105.432
where: short stacking energy: -58.812
Base-Backbone interact. energy: -1.712
local terms energy: -92.832913
where:
bonds (distance) C4'-P energy: -25.580
bonds (distance) P-C4' energy: -33.408
flat angles C4'-P-C4' energy: -20.765
flat angles P-C4'-P energy: -9.554
tors. eta vs tors. theta energy: -3.526
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 422
Temperature: 0.900000
Total energy: -542.685705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -542.685705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -554.059196 (E_RNA)
where:
Base-Base interactions energy: -376.535
where: short stacking energy: -151.919
Base-Backbone interact. energy: -1.929
local terms energy: -175.595559
where:
bonds (distance) C4'-P energy: -34.091
bonds (distance) P-C4' energy: -32.872
flat angles C4'-P-C4' energy: -38.400
flat angles P-C4'-P energy: -22.377
tors. eta vs tors. theta energy: -47.855
Dist. restrs. and SS energy: 11.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 422
Temperature: 0.950000
Total energy: -509.445375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.445375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.730961 (E_RNA)
where:
Base-Base interactions energy: -351.389
where: short stacking energy: -134.210
Base-Backbone interact. energy: -0.610
local terms energy: -168.731107
where:
bonds (distance) C4'-P energy: -33.191
bonds (distance) P-C4' energy: -35.626
flat angles C4'-P-C4' energy: -34.590
flat angles P-C4'-P energy: -22.273
tors. eta vs tors. theta energy: -43.051
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: 3, replica: 10
=====================================
Write number: 422
Temperature: 1.000000
Total energy: -493.673098 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.673098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.699118 (E_RNA)
where:
Base-Base interactions energy: -348.059
where: short stacking energy: -142.775
Base-Backbone interact. energy: -2.064
local terms energy: -156.575311
where:
bonds (distance) C4'-P energy: -25.444
bonds (distance) P-C4' energy: -30.884
flat angles C4'-P-C4' energy: -33.858
flat angles P-C4'-P energy: -24.662
tors. eta vs tors. theta energy: -41.726
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: 4, replica: 9
=====================================
Write number: 422
Temperature: 1.050000
Total energy: -480.617740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.617740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.713123 (E_RNA)
where:
Base-Base interactions energy: -335.633
where: short stacking energy: -132.959
Base-Backbone interact. energy: -1.721
local terms energy: -152.358730
where:
bonds (distance) C4'-P energy: -26.983
bonds (distance) P-C4' energy: -35.494
flat angles C4'-P-C4' energy: -26.884
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -40.349
Dist. restrs. and SS energy: 9.095 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 422
Temperature: 1.100000
Total energy: -380.608609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.608609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.914838 (E_RNA)
where:
Base-Base interactions energy: -256.851
where: short stacking energy: -105.379
Base-Backbone interact. energy: 1.088
local terms energy: -134.151507
where:
bonds (distance) C4'-P energy: -23.627
bonds (distance) P-C4' energy: -33.304
flat angles C4'-P-C4' energy: -28.275
flat angles P-C4'-P energy: -19.259
tors. eta vs tors. theta energy: -29.686
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: 6, replica: 3
=====================================
Write number: 422
Temperature: 1.150000
Total energy: -384.172140 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.172140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.827689 (E_RNA)
where:
Base-Base interactions energy: -244.542
where: short stacking energy: -106.459
Base-Backbone interact. energy: -1.259
local terms energy: -150.027263
where:
bonds (distance) C4'-P energy: -35.159
bonds (distance) P-C4' energy: -25.042
flat angles C4'-P-C4' energy: -34.747
flat angles P-C4'-P energy: -21.277
tors. eta vs tors. theta energy: -33.803
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: 7, replica: 2
=====================================
Write number: 422
Temperature: 1.200000
Total energy: -343.994591 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -343.994591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.221323 (E_RNA)
where:
Base-Base interactions energy: -211.887
where: short stacking energy: -86.905
Base-Backbone interact. energy: -0.420
local terms energy: -144.913918
where:
bonds (distance) C4'-P energy: -31.784
bonds (distance) P-C4' energy: -28.634
flat angles C4'-P-C4' energy: -31.788
flat angles P-C4'-P energy: -24.525
tors. eta vs tors. theta energy: -28.183
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: 8, replica: 8
=====================================
Write number: 422
Temperature: 1.250000
Total energy: -282.399955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -282.399955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.053643 (E_RNA)
where:
Base-Base interactions energy: -174.892
where: short stacking energy: -75.300
Base-Backbone interact. energy: -1.148
local terms energy: -119.013990
where:
bonds (distance) C4'-P energy: -35.242
bonds (distance) P-C4' energy: -25.437
flat angles C4'-P-C4' energy: -25.430
flat angles P-C4'-P energy: -14.915
tors. eta vs tors. theta energy: -17.990
Dist. restrs. and SS energy: 12.654 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 422
Temperature: 1.300000
Total energy: -153.324748 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.324748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -169.503629 (E_RNA)
where:
Base-Base interactions energy: -69.606
where: short stacking energy: -35.715
Base-Backbone interact. energy: 0.373
local terms energy: -100.270517
where:
bonds (distance) C4'-P energy: -25.135
bonds (distance) P-C4' energy: -29.894
flat angles C4'-P-C4' energy: -32.064
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: 0.176
Dist. restrs. and SS energy: 16.179 (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: 422
Temperature: 1.350000
Total energy: -141.438302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.438302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.090969 (E_RNA)
where:
Base-Base interactions energy: -57.651
where: short stacking energy: -34.074
Base-Backbone interact. energy: -1.074
local terms energy: -98.366346
where:
bonds (distance) C4'-P energy: -29.507
bonds (distance) P-C4' energy: -32.889
flat angles C4'-P-C4' energy: -25.128
flat angles P-C4'-P energy: -11.821
tors. eta vs tors. theta energy: 0.978
Dist. restrs. and SS energy: 15.653 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 423
Temperature: 0.900000
Total energy: -519.517978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.517978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.653045 (E_RNA)
where:
Base-Base interactions energy: -366.659
where: short stacking energy: -138.708
Base-Backbone interact. energy: -1.882
local terms energy: -163.111581
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -30.656
flat angles C4'-P-C4' energy: -37.826
flat angles P-C4'-P energy: -23.759
tors. eta vs tors. theta energy: -40.787
Dist. restrs. and SS energy: 12.135 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 423
Temperature: 0.950000
Total energy: -515.076069 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.076069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.469254 (E_RNA)
where:
Base-Base interactions energy: -352.867
where: short stacking energy: -142.440
Base-Backbone interact. energy: -0.076
local terms energy: -174.526149
where:
bonds (distance) C4'-P energy: -38.739
bonds (distance) P-C4' energy: -34.272
flat angles C4'-P-C4' energy: -35.294
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -45.911
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: 10
=====================================
Write number: 423
Temperature: 1.000000
Total energy: -485.745504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.745504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.389288 (E_RNA)
where:
Base-Base interactions energy: -344.549
where: short stacking energy: -125.848
Base-Backbone interact. energy: -1.674
local terms energy: -152.166372
where:
bonds (distance) C4'-P energy: -33.817
bonds (distance) P-C4' energy: -33.510
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -18.496
tors. eta vs tors. theta energy: -30.642
Dist. restrs. and SS energy: 12.644 (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: 9
=====================================
Write number: 423
Temperature: 1.050000
Total energy: -493.523371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.523371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.479340 (E_RNA)
where:
Base-Base interactions energy: -334.285
where: short stacking energy: -130.003
Base-Backbone interact. energy: 0.282
local terms energy: -168.477088
where:
bonds (distance) C4'-P energy: -33.991
bonds (distance) P-C4' energy: -36.827
flat angles C4'-P-C4' energy: -31.767
flat angles P-C4'-P energy: -23.595
tors. eta vs tors. theta energy: -42.298
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: 5, replica: 7
=====================================
Write number: 423
Temperature: 1.100000
Total energy: -306.466855 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.466855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -317.982947 (E_RNA)
where:
Base-Base interactions energy: -184.863
where: short stacking energy: -85.928
Base-Backbone interact. energy: -0.851
local terms energy: -132.268507
where:
bonds (distance) C4'-P energy: -30.910
bonds (distance) P-C4' energy: -36.766
flat angles C4'-P-C4' energy: -31.423
flat angles P-C4'-P energy: -16.353
tors. eta vs tors. theta energy: -16.816
Dist. restrs. and SS energy: 11.516 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 423
Temperature: 1.150000
Total energy: -376.504779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.504779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.941169 (E_RNA)
where:
Base-Base interactions energy: -251.000
where: short stacking energy: -111.598
Base-Backbone interact. energy: -0.158
local terms energy: -136.782745
where:
bonds (distance) C4'-P energy: -25.259
bonds (distance) P-C4' energy: -32.202
flat angles C4'-P-C4' energy: -28.073
flat angles P-C4'-P energy: -26.870
tors. eta vs tors. theta energy: -24.379
Dist. restrs. and SS energy: 11.436 (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: 3
=====================================
Write number: 423
Temperature: 1.200000
Total energy: -358.218488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.218488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.936845 (E_RNA)
where:
Base-Base interactions energy: -232.654
where: short stacking energy: -96.818
Base-Backbone interact. energy: -0.707
local terms energy: -134.576607
where:
bonds (distance) C4'-P energy: -21.203
bonds (distance) P-C4' energy: -36.855
flat angles C4'-P-C4' energy: -31.491
flat angles P-C4'-P energy: -18.297
tors. eta vs tors. theta energy: -26.731
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: 8
=====================================
Write number: 423
Temperature: 1.250000
Total energy: -256.793416 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.793416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.691643 (E_RNA)
where:
Base-Base interactions energy: -160.464
where: short stacking energy: -79.653
Base-Backbone interact. energy: -0.427
local terms energy: -116.800654
where:
bonds (distance) C4'-P energy: -31.743
bonds (distance) P-C4' energy: -31.980
flat angles C4'-P-C4' energy: -23.681
flat angles P-C4'-P energy: -14.895
tors. eta vs tors. theta energy: -14.501
Dist. restrs. and SS energy: 20.898 (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: 6
=====================================
Write number: 423
Temperature: 1.300000
Total energy: -183.597382 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.597382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.844233 (E_RNA)
where:
Base-Base interactions energy: -100.085
where: short stacking energy: -40.862
Base-Backbone interact. energy: -1.865
local terms energy: -92.894690
where:
bonds (distance) C4'-P energy: -29.788
bonds (distance) P-C4' energy: -29.160
flat angles C4'-P-C4' energy: -25.962
flat angles P-C4'-P energy: -3.080
tors. eta vs tors. theta energy: -4.904
Dist. restrs. and SS energy: 11.247 (S_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: -144.322499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -144.322499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.876636 (E_RNA)
where:
Base-Base interactions energy: -53.581
where: short stacking energy: -31.463
Base-Backbone interact. energy: -0.135
local terms energy: -115.160908
where:
bonds (distance) C4'-P energy: -33.763
bonds (distance) P-C4' energy: -36.801
flat angles C4'-P-C4' energy: -30.452
flat angles P-C4'-P energy: -19.815
tors. eta vs tors. theta energy: 5.670
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 424
Temperature: 0.900000
Total energy: -515.798220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.798220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.369597 (E_RNA)
where:
Base-Base interactions energy: -364.511
where: short stacking energy: -139.497
Base-Backbone interact. energy: -0.678
local terms energy: -163.180763
where:
bonds (distance) C4'-P energy: -24.093
bonds (distance) P-C4' energy: -36.726
flat angles C4'-P-C4' energy: -37.105
flat angles P-C4'-P energy: -23.130
tors. eta vs tors. theta energy: -42.127
Dist. restrs. and SS energy: 12.571 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 424
Temperature: 0.950000
Total energy: -523.207559 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.207559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.903010 (E_RNA)
where:
Base-Base interactions energy: -371.375
where: short stacking energy: -155.339
Base-Backbone interact. energy: -0.220
local terms energy: -162.307797
where:
bonds (distance) C4'-P energy: -31.145
bonds (distance) P-C4' energy: -27.160
flat angles C4'-P-C4' energy: -31.504
flat angles P-C4'-P energy: -25.100
tors. eta vs tors. theta energy: -47.399
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: 424
Temperature: 1.000000
Total energy: -478.162058 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.162058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.505795 (E_RNA)
where:
Base-Base interactions energy: -331.698
where: short stacking energy: -132.165
Base-Backbone interact. energy: -0.823
local terms energy: -155.984533
where:
bonds (distance) C4'-P energy: -29.699
bonds (distance) P-C4' energy: -31.956
flat angles C4'-P-C4' energy: -36.270
flat angles P-C4'-P energy: -17.789
tors. eta vs tors. theta energy: -40.270
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: 4, replica: 10
=====================================
Write number: 424
Temperature: 1.050000
Total energy: -472.082039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.082039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.983385 (E_RNA)
where:
Base-Base interactions energy: -336.890
where: short stacking energy: -135.833
Base-Backbone interact. energy: -1.428
local terms energy: -149.665550
where:
bonds (distance) C4'-P energy: -35.642
bonds (distance) P-C4' energy: -24.649
flat angles C4'-P-C4' energy: -34.343
flat angles P-C4'-P energy: -19.536
tors. eta vs tors. theta energy: -35.495
Dist. restrs. and SS energy: 15.901 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 424
Temperature: 1.100000
Total energy: -409.362621 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -409.362621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.191030 (E_RNA)
where:
Base-Base interactions energy: -283.211
where: short stacking energy: -117.118
Base-Backbone interact. energy: 1.646
local terms energy: -141.626228
where:
bonds (distance) C4'-P energy: -24.849
bonds (distance) P-C4' energy: -24.470
flat angles C4'-P-C4' energy: -33.307
flat angles P-C4'-P energy: -24.184
tors. eta vs tors. theta energy: -34.817
Dist. restrs. and SS energy: 13.828 (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: 7
=====================================
Write number: 424
Temperature: 1.150000
Total energy: -327.120167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.120167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.918116 (E_RNA)
where:
Base-Base interactions energy: -202.185
where: short stacking energy: -85.154
Base-Backbone interact. energy: 0.243
local terms energy: -134.975838
where:
bonds (distance) C4'-P energy: -26.762
bonds (distance) P-C4' energy: -34.426
flat angles C4'-P-C4' energy: -32.230
flat angles P-C4'-P energy: -17.485
tors. eta vs tors. theta energy: -24.072
Dist. restrs. and SS energy: 9.798 (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: 3
=====================================
Write number: 424
Temperature: 1.200000
Total energy: -349.186580 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.186580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -364.172645 (E_RNA)
where:
Base-Base interactions energy: -229.527
where: short stacking energy: -99.554
Base-Backbone interact. energy: -0.531
local terms energy: -134.114658
where:
bonds (distance) C4'-P energy: -31.650
bonds (distance) P-C4' energy: -33.362
flat angles C4'-P-C4' energy: -25.474
flat angles P-C4'-P energy: -26.421
tors. eta vs tors. theta energy: -17.207
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: 8, replica: 8
=====================================
Write number: 424
Temperature: 1.250000
Total energy: -262.834338 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -262.834338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -276.950247 (E_RNA)
where:
Base-Base interactions energy: -155.135
where: short stacking energy: -69.681
Base-Backbone interact. energy: -0.720
local terms energy: -121.095498
where:
bonds (distance) C4'-P energy: -34.819
bonds (distance) P-C4' energy: -33.174
flat angles C4'-P-C4' energy: -18.811
flat angles P-C4'-P energy: -15.752
tors. eta vs tors. theta energy: -18.540
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: 424
Temperature: 1.300000
Total energy: -153.874672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.874672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.175514 (E_RNA)
where:
Base-Base interactions energy: -57.422
where: short stacking energy: -44.094
Base-Backbone interact. energy: -0.854
local terms energy: -109.899863
where:
bonds (distance) C4'-P energy: -30.564
bonds (distance) P-C4' energy: -37.256
flat angles C4'-P-C4' energy: -20.229
flat angles P-C4'-P energy: -17.955
tors. eta vs tors. theta energy: -3.897
Dist. restrs. and SS energy: 14.301 (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: 5
=====================================
Write number: 424
Temperature: 1.350000
Total energy: -152.423316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.423316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.195103 (E_RNA)
where:
Base-Base interactions energy: -73.340
where: short stacking energy: -45.932
Base-Backbone interact. energy: 1.697
local terms energy: -89.552411
where:
bonds (distance) C4'-P energy: -25.228
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -23.684
flat angles P-C4'-P energy: -17.303
tors. eta vs tors. theta energy: 6.473
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 425
Temperature: 0.900000
Total energy: -531.906325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.906325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.537304 (E_RNA)
where:
Base-Base interactions energy: -370.425
where: short stacking energy: -162.875
Base-Backbone interact. energy: -1.076
local terms energy: -174.036424
where:
bonds (distance) C4'-P energy: -26.732
bonds (distance) P-C4' energy: -36.212
flat angles C4'-P-C4' energy: -36.703
flat angles P-C4'-P energy: -27.248
tors. eta vs tors. theta energy: -47.141
Dist. restrs. and SS energy: 13.631 (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: 9
=====================================
Write number: 425
Temperature: 0.950000
Total energy: -479.407130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.407130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.691909 (E_RNA)
where:
Base-Base interactions energy: -326.959
where: short stacking energy: -132.534
Base-Backbone interact. energy: 0.777
local terms energy: -164.510572
where:
bonds (distance) C4'-P energy: -33.328
bonds (distance) P-C4' energy: -38.446
flat angles C4'-P-C4' energy: -37.839
flat angles P-C4'-P energy: -17.220
tors. eta vs tors. theta energy: -37.679
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: 3, replica: 1
=====================================
Write number: 425
Temperature: 1.000000
Total energy: -524.297973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.297973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.965753 (E_RNA)
where:
Base-Base interactions energy: -374.684
where: short stacking energy: -139.333
Base-Backbone interact. energy: -2.043
local terms energy: -158.424082
where:
bonds (distance) C4'-P energy: -33.696
bonds (distance) P-C4' energy: -26.283
flat angles C4'-P-C4' energy: -34.413
flat angles P-C4'-P energy: -20.775
tors. eta vs tors. theta energy: -43.257
Dist. restrs. and SS energy: 9.668 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.185 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 425
Temperature: 1.050000
Total energy: -463.604838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.604838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.875833 (E_RNA)
where:
Base-Base interactions energy: -324.464
where: short stacking energy: -122.355
Base-Backbone interact. energy: 1.780
local terms energy: -157.191883
where:
bonds (distance) C4'-P energy: -29.224
bonds (distance) P-C4' energy: -32.668
flat angles C4'-P-C4' energy: -38.313
flat angles P-C4'-P energy: -25.079
tors. eta vs tors. theta energy: -31.908
Dist. restrs. and SS energy: 16.271 (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: 2
=====================================
Write number: 425
Temperature: 1.100000
Total energy: -429.963730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.963730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.940572 (E_RNA)
where:
Base-Base interactions energy: -295.748
where: short stacking energy: -125.349
Base-Backbone interact. energy: 0.071
local terms energy: -148.263224
where:
bonds (distance) C4'-P energy: -31.954
bonds (distance) P-C4' energy: -26.271
flat angles C4'-P-C4' energy: -37.637
flat angles P-C4'-P energy: -16.455
tors. eta vs tors. theta energy: -35.946
Dist. restrs. and SS energy: 13.977 (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: 3
=====================================
Write number: 425
Temperature: 1.150000
Total energy: -373.428758 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -373.428758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.276854 (E_RNA)
where:
Base-Base interactions energy: -226.231
where: short stacking energy: -102.499
Base-Backbone interact. energy: -1.609
local terms energy: -151.437450
where:
bonds (distance) C4'-P energy: -32.016
bonds (distance) P-C4' energy: -34.503
flat angles C4'-P-C4' energy: -31.920
flat angles P-C4'-P energy: -22.034
tors. eta vs tors. theta energy: -30.964
Dist. restrs. and SS energy: 5.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 425
Temperature: 1.200000
Total energy: -295.756986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -295.756986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.334224 (E_RNA)
where:
Base-Base interactions energy: -189.146
where: short stacking energy: -92.825
Base-Backbone interact. energy: -1.094
local terms energy: -124.094263
where:
bonds (distance) C4'-P energy: -27.048
bonds (distance) P-C4' energy: -31.228
flat angles C4'-P-C4' energy: -28.288
flat angles P-C4'-P energy: -15.621
tors. eta vs tors. theta energy: -21.910
Dist. restrs. and SS energy: 18.577 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 425
Temperature: 1.250000
Total energy: -266.674832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.674832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.474834 (E_RNA)
where:
Base-Base interactions energy: -179.609
where: short stacking energy: -80.175
Base-Backbone interact. energy: -0.027
local terms energy: -102.838185
where:
bonds (distance) C4'-P energy: -24.884
bonds (distance) P-C4' energy: -23.633
flat angles C4'-P-C4' energy: -23.620
flat angles P-C4'-P energy: -14.938
tors. eta vs tors. theta energy: -15.763
Dist. restrs. and SS energy: 15.800 (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: 6
=====================================
Write number: 425
Temperature: 1.300000
Total energy: -160.153440 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -160.153440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.796020 (E_RNA)
where:
Base-Base interactions energy: -55.429
where: short stacking energy: -41.530
Base-Backbone interact. energy: -0.963
local terms energy: -118.888625
where:
bonds (distance) C4'-P energy: -34.931
bonds (distance) P-C4' energy: -37.462
flat angles C4'-P-C4' energy: -30.383
flat angles P-C4'-P energy: -12.834
tors. eta vs tors. theta energy: -3.279
Dist. restrs. and SS energy: 14.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.485 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 425
Temperature: 1.350000
Total energy: -146.215577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.215577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.233266 (E_RNA)
where:
Base-Base interactions energy: -52.111
where: short stacking energy: -39.724
Base-Backbone interact. energy: 0.905
local terms energy: -112.027687
where:
bonds (distance) C4'-P energy: -25.880
bonds (distance) P-C4' energy: -31.820
flat angles C4'-P-C4' energy: -23.745
flat angles P-C4'-P energy: -23.881
tors. eta vs tors. theta energy: -6.701
Dist. restrs. and SS energy: 17.018 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 426
Temperature: 0.900000
Total energy: -526.503168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.503168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.846591 (E_RNA)
where:
Base-Base interactions energy: -372.881
where: short stacking energy: -156.086
Base-Backbone interact. energy: -1.633
local terms energy: -163.333149
where:
bonds (distance) C4'-P energy: -34.014
bonds (distance) P-C4' energy: -34.687
flat angles C4'-P-C4' energy: -30.137
flat angles P-C4'-P energy: -19.608
tors. eta vs tors. theta energy: -44.888
Dist. restrs. and SS energy: 11.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 426
Temperature: 0.950000
Total energy: -488.754236 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.754236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.030382 (E_RNA)
where:
Base-Base interactions energy: -343.493
where: short stacking energy: -136.473
Base-Backbone interact. energy: 0.530
local terms energy: -155.610416
where:
bonds (distance) C4'-P energy: -31.538
bonds (distance) P-C4' energy: -34.036
flat angles C4'-P-C4' energy: -37.303
flat angles P-C4'-P energy: -17.924
tors. eta vs tors. theta energy: -34.810
Dist. restrs. and SS energy: 9.276 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.543 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 426
Temperature: 1.000000
Total energy: -506.455169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.455169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.902947 (E_RNA)
where:
Base-Base interactions energy: -358.455
where: short stacking energy: -143.302
Base-Backbone interact. energy: -1.922
local terms energy: -158.700901
where:
bonds (distance) C4'-P energy: -28.305
bonds (distance) P-C4' energy: -34.037
flat angles C4'-P-C4' energy: -33.776
flat angles P-C4'-P energy: -18.644
tors. eta vs tors. theta energy: -43.938
Dist. restrs. and SS energy: 11.448 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.175 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 426
Temperature: 1.050000
Total energy: -487.835891 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.835891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.045826 (E_RNA)
where:
Base-Base interactions energy: -362.771
where: short stacking energy: -144.557
Base-Backbone interact. energy: -2.770
local terms energy: -136.609212
where:
bonds (distance) C4'-P energy: -20.718
bonds (distance) P-C4' energy: -33.319
flat angles C4'-P-C4' energy: -34.288
flat angles P-C4'-P energy: -16.295
tors. eta vs tors. theta energy: -31.990
Dist. restrs. and SS energy: 14.210 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 426
Temperature: 1.100000
Total energy: -412.721900 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.721900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.598285 (E_RNA)
where:
Base-Base interactions energy: -261.179
where: short stacking energy: -130.131
Base-Backbone interact. energy: -0.401
local terms energy: -157.018570
where:
bonds (distance) C4'-P energy: -30.286
bonds (distance) P-C4' energy: -35.222
flat angles C4'-P-C4' energy: -31.763
flat angles P-C4'-P energy: -22.857
tors. eta vs tors. theta energy: -36.891
Dist. restrs. and SS energy: 5.876 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 426
Temperature: 1.150000
Total energy: -413.273493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.273493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.175804 (E_RNA)
where:
Base-Base interactions energy: -272.737
where: short stacking energy: -127.676
Base-Backbone interact. energy: 1.983
local terms energy: -155.422247
where:
bonds (distance) C4'-P energy: -33.912
bonds (distance) P-C4' energy: -30.515
flat angles C4'-P-C4' energy: -33.318
flat angles P-C4'-P energy: -14.643
tors. eta vs tors. theta energy: -43.034
Dist. restrs. and SS energy: 12.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 426
Temperature: 1.200000
Total energy: -288.460492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -288.460492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.137889 (E_RNA)
where:
Base-Base interactions energy: -201.629
where: short stacking energy: -75.707
Base-Backbone interact. energy: 4.912
local terms energy: -111.421343
where:
bonds (distance) C4'-P energy: -20.247
bonds (distance) P-C4' energy: -26.941
flat angles C4'-P-C4' energy: -28.229
flat angles P-C4'-P energy: -24.594
tors. eta vs tors. theta energy: -11.409
Dist. restrs. and SS energy: 19.677 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 426
Temperature: 1.250000
Total energy: -256.419592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -256.419592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -267.546659 (E_RNA)
where:
Base-Base interactions energy: -150.559
where: short stacking energy: -75.794
Base-Backbone interact. energy: 0.973
local terms energy: -117.960778
where:
bonds (distance) C4'-P energy: -35.117
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -23.376
flat angles P-C4'-P energy: -21.821
tors. eta vs tors. theta energy: -7.670
Dist. restrs. and SS energy: 11.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 426
Temperature: 1.300000
Total energy: -167.081233 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.081233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.941052 (E_RNA)
where:
Base-Base interactions energy: -92.187
where: short stacking energy: -50.027
Base-Backbone interact. energy: -0.200
local terms energy: -92.554304
where:
bonds (distance) C4'-P energy: -24.204
bonds (distance) P-C4' energy: -27.134
flat angles C4'-P-C4' energy: -23.648
flat angles P-C4'-P energy: -16.554
tors. eta vs tors. theta energy: -1.015
Dist. restrs. and SS energy: 17.860 (S_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: 426
Temperature: 1.350000
Total energy: -140.965208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.965208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.120680 (E_RNA)
where:
Base-Base interactions energy: -59.880
where: short stacking energy: -41.970
Base-Backbone interact. energy: -0.921
local terms energy: -104.319939
where:
bonds (distance) C4'-P energy: -28.159
bonds (distance) P-C4' energy: -29.452
flat angles C4'-P-C4' energy: -25.237
flat angles P-C4'-P energy: -18.027
tors. eta vs tors. theta energy: -3.446
Dist. restrs. and SS energy: 24.155 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 427
Temperature: 0.900000
Total energy: -528.266310 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.266310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.522837 (E_RNA)
where:
Base-Base interactions energy: -357.803
where: short stacking energy: -155.336
Base-Backbone interact. energy: -2.538
local terms energy: -182.182197
where:
bonds (distance) C4'-P energy: -34.358
bonds (distance) P-C4' energy: -35.983
flat angles C4'-P-C4' energy: -37.333
flat angles P-C4'-P energy: -27.437
tors. eta vs tors. theta energy: -47.072
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: 2, replica: 1
=====================================
Write number: 427
Temperature: 0.950000
Total energy: -525.197337 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.197337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.395495 (E_RNA)
where:
Base-Base interactions energy: -370.662
where: short stacking energy: -145.171
Base-Backbone interact. energy: -0.295
local terms energy: -166.438924
where:
bonds (distance) C4'-P energy: -24.876
bonds (distance) P-C4' energy: -38.144
flat angles C4'-P-C4' energy: -33.612
flat angles P-C4'-P energy: -22.987
tors. eta vs tors. theta energy: -46.820
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: 3, replica: 9
=====================================
Write number: 427
Temperature: 1.000000
Total energy: -470.557575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -470.557575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.008869 (E_RNA)
where:
Base-Base interactions energy: -327.769
where: short stacking energy: -130.573
Base-Backbone interact. energy: -0.883
local terms energy: -151.449801
where:
bonds (distance) C4'-P energy: -30.899
bonds (distance) P-C4' energy: -37.287
flat angles C4'-P-C4' energy: -24.766
flat angles P-C4'-P energy: -23.749
tors. eta vs tors. theta energy: -34.749
Dist. restrs. and SS energy: 8.451 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 427
Temperature: 1.050000
Total energy: -483.495601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.495601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.182788 (E_RNA)
where:
Base-Base interactions energy: -346.969
where: short stacking energy: -145.737
Base-Backbone interact. energy: -0.087
local terms energy: -151.127442
where:
bonds (distance) C4'-P energy: -26.877
bonds (distance) P-C4' energy: -34.595
flat angles C4'-P-C4' energy: -29.749
flat angles P-C4'-P energy: -25.159
tors. eta vs tors. theta energy: -34.746
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: 5, replica: 3
=====================================
Write number: 427
Temperature: 1.100000
Total energy: -399.958336 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.958336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.156205 (E_RNA)
where:
Base-Base interactions energy: -259.851
where: short stacking energy: -118.749
Base-Backbone interact. energy: -2.181
local terms energy: -146.124125
where:
bonds (distance) C4'-P energy: -27.736
bonds (distance) P-C4' energy: -30.494
flat angles C4'-P-C4' energy: -33.891
flat angles P-C4'-P energy: -17.170
tors. eta vs tors. theta energy: -36.833
Dist. restrs. and SS energy: 8.198 (S_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: 427
Temperature: 1.150000
Total energy: -384.382110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -384.382110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.202851 (E_RNA)
where:
Base-Base interactions energy: -256.554
where: short stacking energy: -97.593
Base-Backbone interact. energy: -1.290
local terms energy: -144.358772
where:
bonds (distance) C4'-P energy: -22.160
bonds (distance) P-C4' energy: -26.909
flat angles C4'-P-C4' energy: -35.244
flat angles P-C4'-P energy: -22.382
tors. eta vs tors. theta energy: -37.664
Dist. restrs. and SS energy: 17.821 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 427
Temperature: 1.200000
Total energy: -247.217626 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.217626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.385120 (E_RNA)
where:
Base-Base interactions energy: -149.279
where: short stacking energy: -67.545
Base-Backbone interact. energy: -0.253
local terms energy: -113.853328
where:
bonds (distance) C4'-P energy: -26.259
bonds (distance) P-C4' energy: -36.199
flat angles C4'-P-C4' energy: -25.250
flat angles P-C4'-P energy: -15.690
tors. eta vs tors. theta energy: -10.456
Dist. restrs. and SS energy: 16.167 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 427
Temperature: 1.250000
Total energy: -258.317284 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -258.317284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -271.325039 (E_RNA)
where:
Base-Base interactions energy: -138.705
where: short stacking energy: -81.837
Base-Backbone interact. energy: 0.466
local terms energy: -133.085961
where:
bonds (distance) C4'-P energy: -35.072
bonds (distance) P-C4' energy: -35.431
flat angles C4'-P-C4' energy: -29.735
flat angles P-C4'-P energy: -19.877
tors. eta vs tors. theta energy: -12.970
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: 9, replica: 6
=====================================
Write number: 427
Temperature: 1.300000
Total energy: -163.264934 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.264934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.709631 (E_RNA)
where:
Base-Base interactions energy: -73.618
where: short stacking energy: -40.707
Base-Backbone interact. energy: -0.672
local terms energy: -102.535068
where:
bonds (distance) C4'-P energy: -24.978
bonds (distance) P-C4' energy: -28.636
flat angles C4'-P-C4' energy: -29.818
flat angles P-C4'-P energy: -17.051
tors. eta vs tors. theta energy: -2.052
Dist. restrs. and SS energy: 12.445 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.116 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 427
Temperature: 1.350000
Total energy: -148.702632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.702632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.732056 (E_RNA)
where:
Base-Base interactions energy: -51.545
where: short stacking energy: -43.379
Base-Backbone interact. energy: -0.670
local terms energy: -102.517112
where:
bonds (distance) C4'-P energy: -21.297
bonds (distance) P-C4' energy: -24.233
flat angles C4'-P-C4' energy: -26.504
flat angles P-C4'-P energy: -22.569
tors. eta vs tors. theta energy: -7.915
Dist. restrs. and SS energy: 6.029 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 428
Temperature: 0.900000
Total energy: -531.982850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.982850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.536076 (E_RNA)
where:
Base-Base interactions energy: -357.818
where: short stacking energy: -145.328
Base-Backbone interact. energy: -0.422
local terms energy: -185.296063
where:
bonds (distance) C4'-P energy: -35.787
bonds (distance) P-C4' energy: -37.530
flat angles C4'-P-C4' energy: -37.291
flat angles P-C4'-P energy: -25.960
tors. eta vs tors. theta energy: -48.727
Dist. restrs. and SS energy: 11.553 (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: 1
=====================================
Write number: 428
Temperature: 0.950000
Total energy: -503.594212 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.594212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.644735 (E_RNA)
where:
Base-Base interactions energy: -358.259
where: short stacking energy: -145.400
Base-Backbone interact. energy: -0.741
local terms energy: -155.644017
where:
bonds (distance) C4'-P energy: -31.764
bonds (distance) P-C4' energy: -29.957
flat angles C4'-P-C4' energy: -33.638
flat angles P-C4'-P energy: -19.032
tors. eta vs tors. theta energy: -41.252
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: 3, replica: 10
=====================================
Write number: 428
Temperature: 1.000000
Total energy: -495.349283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.349283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.858341 (E_RNA)
where:
Base-Base interactions energy: -350.812
where: short stacking energy: -130.736
Base-Backbone interact. energy: 0.620
local terms energy: -156.666489
where:
bonds (distance) C4'-P energy: -34.131
bonds (distance) P-C4' energy: -29.583
flat angles C4'-P-C4' energy: -36.426
flat angles P-C4'-P energy: -17.317
tors. eta vs tors. theta energy: -39.210
Dist. restrs. and SS energy: 11.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 428
Temperature: 1.050000
Total energy: -451.703158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.703158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.080962 (E_RNA)
where:
Base-Base interactions energy: -301.705
where: short stacking energy: -122.156
Base-Backbone interact. energy: -0.471
local terms energy: -159.904348
where:
bonds (distance) C4'-P energy: -34.027
bonds (distance) P-C4' energy: -35.309
flat angles C4'-P-C4' energy: -37.195
flat angles P-C4'-P energy: -19.477
tors. eta vs tors. theta energy: -33.896
Dist. restrs. and SS energy: 10.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 428
Temperature: 1.100000
Total energy: -379.891922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.891922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.842673 (E_RNA)
where:
Base-Base interactions energy: -239.795
where: short stacking energy: -116.392
Base-Backbone interact. energy: -2.201
local terms energy: -146.846548
where:
bonds (distance) C4'-P energy: -22.823
bonds (distance) P-C4' energy: -34.376
flat angles C4'-P-C4' energy: -31.781
flat angles P-C4'-P energy: -24.042
tors. eta vs tors. theta energy: -33.824
Dist. restrs. and SS energy: 8.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 428
Temperature: 1.150000
Total energy: -395.279439 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.279439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.259892 (E_RNA)
where:
Base-Base interactions energy: -266.587
where: short stacking energy: -88.145
Base-Backbone interact. energy: 2.591
local terms energy: -144.264585
where:
bonds (distance) C4'-P energy: -27.207
bonds (distance) P-C4' energy: -26.958
flat angles C4'-P-C4' energy: -31.387
flat angles P-C4'-P energy: -28.628
tors. eta vs tors. theta energy: -30.085
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: 7, replica: 8
=====================================
Write number: 428
Temperature: 1.200000
Total energy: -268.485946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -268.485946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -277.243588 (E_RNA)
where:
Base-Base interactions energy: -180.089
where: short stacking energy: -67.686
Base-Backbone interact. energy: 1.157
local terms energy: -98.311353
where:
bonds (distance) C4'-P energy: -20.111
bonds (distance) P-C4' energy: -30.480
flat angles C4'-P-C4' energy: -17.742
flat angles P-C4'-P energy: -13.919
tors. eta vs tors. theta energy: -16.059
Dist. restrs. and SS energy: 8.758 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 428
Temperature: 1.250000
Total energy: -224.387747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.387747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -239.607485 (E_RNA)
where:
Base-Base interactions energy: -141.060
where: short stacking energy: -55.284
Base-Backbone interact. energy: -0.638
local terms energy: -97.909467
where:
bonds (distance) C4'-P energy: -23.595
bonds (distance) P-C4' energy: -36.613
flat angles C4'-P-C4' energy: -26.050
flat angles P-C4'-P energy: -5.215
tors. eta vs tors. theta energy: -6.436
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: 9, replica: 5
=====================================
Write number: 428
Temperature: 1.300000
Total energy: -156.619957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.619957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.042720 (E_RNA)
where:
Base-Base interactions energy: -81.021
where: short stacking energy: -42.651
Base-Backbone interact. energy: -1.228
local terms energy: -87.793652
where:
bonds (distance) C4'-P energy: -25.044
bonds (distance) P-C4' energy: -29.748
flat angles C4'-P-C4' energy: -14.783
flat angles P-C4'-P energy: -15.540
tors. eta vs tors. theta energy: -2.678
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: 10, replica: 6
=====================================
Write number: 428
Temperature: 1.350000
Total energy: -138.823119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.823119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.855550 (E_RNA)
where:
Base-Base interactions energy: -43.546
where: short stacking energy: -38.499
Base-Backbone interact. energy: -0.575
local terms energy: -109.735313
where:
bonds (distance) C4'-P energy: -31.535
bonds (distance) P-C4' energy: -28.066
flat angles C4'-P-C4' energy: -31.676
flat angles P-C4'-P energy: -21.244
tors. eta vs tors. theta energy: 2.786
Dist. restrs. and SS energy: 15.032 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 429
Temperature: 0.900000
Total energy: -532.882264 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.882264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.566689 (E_RNA)
where:
Base-Base interactions energy: -366.891
where: short stacking energy: -141.778
Base-Backbone interact. energy: 0.654
local terms energy: -177.330071
where:
bonds (distance) C4'-P energy: -32.010
bonds (distance) P-C4' energy: -36.937
flat angles C4'-P-C4' energy: -31.820
flat angles P-C4'-P energy: -29.469
tors. eta vs tors. theta energy: -47.095
Dist. restrs. and SS energy: 10.684 (S_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: -514.320328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.320328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.912515 (E_RNA)
where:
Base-Base interactions energy: -377.270
where: short stacking energy: -144.319
Base-Backbone interact. energy: -0.920
local terms energy: -150.722038
where:
bonds (distance) C4'-P energy: -24.341
bonds (distance) P-C4' energy: -39.441
flat angles C4'-P-C4' energy: -27.833
flat angles P-C4'-P energy: -16.711
tors. eta vs tors. theta energy: -42.397
Dist. restrs. and SS energy: 14.592 (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: 429
Temperature: 1.000000
Total energy: -501.906486 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.906486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.954006 (E_RNA)
where:
Base-Base interactions energy: -350.641
where: short stacking energy: -136.296
Base-Backbone interact. energy: -2.149
local terms energy: -161.163869
where:
bonds (distance) C4'-P energy: -32.339
bonds (distance) P-C4' energy: -34.488
flat angles C4'-P-C4' energy: -33.901
flat angles P-C4'-P energy: -23.018
tors. eta vs tors. theta energy: -37.417
Dist. restrs. and SS energy: 12.048 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 429
Temperature: 1.050000
Total energy: -462.731878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.731878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.761416 (E_RNA)
where:
Base-Base interactions energy: -317.871
where: short stacking energy: -134.429
Base-Backbone interact. energy: -0.523
local terms energy: -154.367476
where:
bonds (distance) C4'-P energy: -34.252
bonds (distance) P-C4' energy: -34.979
flat angles C4'-P-C4' energy: -32.590
flat angles P-C4'-P energy: -14.261
tors. eta vs tors. theta energy: -38.286
Dist. restrs. and SS energy: 10.030 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 429
Temperature: 1.100000
Total energy: -405.911542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.911542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.279440 (E_RNA)
where:
Base-Base interactions energy: -272.052
where: short stacking energy: -112.244
Base-Backbone interact. energy: -1.212
local terms energy: -145.015578
where:
bonds (distance) C4'-P energy: -26.861
bonds (distance) P-C4' energy: -36.858
flat angles C4'-P-C4' energy: -34.565
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: -29.076
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: 6, replica: 2
=====================================
Write number: 429
Temperature: 1.150000
Total energy: -398.547818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.547818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.327522 (E_RNA)
where:
Base-Base interactions energy: -272.612
where: short stacking energy: -124.058
Base-Backbone interact. energy: -0.264
local terms energy: -142.451814
where:
bonds (distance) C4'-P energy: -28.490
bonds (distance) P-C4' energy: -35.472
flat angles C4'-P-C4' energy: -30.086
flat angles P-C4'-P energy: -14.291
tors. eta vs tors. theta energy: -34.113
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: 7, replica: 8
=====================================
Write number: 429
Temperature: 1.200000
Total energy: -221.678231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -221.678231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.870966 (E_RNA)
where:
Base-Base interactions energy: -120.564
where: short stacking energy: -52.626
Base-Backbone interact. energy: -1.783
local terms energy: -110.524375
where:
bonds (distance) C4'-P energy: -36.136
bonds (distance) P-C4' energy: -26.778
flat angles C4'-P-C4' energy: -22.380
flat angles P-C4'-P energy: -16.556
tors. eta vs tors. theta energy: -8.675
Dist. restrs. and SS energy: 11.193 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 429
Temperature: 1.250000
Total energy: -182.638108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -182.638108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.774620 (E_RNA)
where:
Base-Base interactions energy: -94.888
where: short stacking energy: -63.894
Base-Backbone interact. energy: -0.695
local terms energy: -102.191203
where:
bonds (distance) C4'-P energy: -25.844
bonds (distance) P-C4' energy: -30.757
flat angles C4'-P-C4' energy: -22.017
flat angles P-C4'-P energy: -9.484
tors. eta vs tors. theta energy: -14.090
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: 9, replica: 7
=====================================
Write number: 429
Temperature: 1.300000
Total energy: -232.052499 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.052499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -246.403640 (E_RNA)
where:
Base-Base interactions energy: -124.537
where: short stacking energy: -54.245
Base-Backbone interact. energy: -0.322
local terms energy: -121.544081
where:
bonds (distance) C4'-P energy: -33.538
bonds (distance) P-C4' energy: -30.979
flat angles C4'-P-C4' energy: -19.819
flat angles P-C4'-P energy: -21.510
tors. eta vs tors. theta energy: -15.698
Dist. restrs. and SS energy: 14.351 (S_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: -140.167395 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.167395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.108779 (E_RNA)
where:
Base-Base interactions energy: -63.270
where: short stacking energy: -34.751
Base-Backbone interact. energy: -2.463
local terms energy: -87.376608
where:
bonds (distance) C4'-P energy: -29.780
bonds (distance) P-C4' energy: -28.813
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -5.136
tors. eta vs tors. theta energy: 3.322
Dist. restrs. and SS energy: 12.941 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 430
Temperature: 0.900000
Total energy: -532.053653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -532.053653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.773332 (E_RNA)
where:
Base-Base interactions energy: -372.187
where: short stacking energy: -149.066
Base-Backbone interact. energy: -0.854
local terms energy: -172.217509
where:
bonds (distance) C4'-P energy: -27.649
bonds (distance) P-C4' energy: -36.063
flat angles C4'-P-C4' energy: -36.554
flat angles P-C4'-P energy: -28.810
tors. eta vs tors. theta energy: -43.141
Dist. restrs. and SS energy: 11.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.485 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 430
Temperature: 0.950000
Total energy: -509.869415 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.869415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.663386 (E_RNA)
where:
Base-Base interactions energy: -343.736
where: short stacking energy: -137.658
Base-Backbone interact. energy: 0.718
local terms energy: -183.645306
where:
bonds (distance) C4'-P energy: -31.873
bonds (distance) P-C4' energy: -36.517
flat angles C4'-P-C4' energy: -39.654
flat angles P-C4'-P energy: -26.357
tors. eta vs tors. theta energy: -49.244
Dist. restrs. and SS energy: 16.794 (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: 10
=====================================
Write number: 430
Temperature: 1.000000
Total energy: -504.393712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.393712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.525905 (E_RNA)
where:
Base-Base interactions energy: -358.831
where: short stacking energy: -142.443
Base-Backbone interact. energy: 0.329
local terms energy: -159.134166
where:
bonds (distance) C4'-P energy: -32.561
bonds (distance) P-C4' energy: -24.088
flat angles C4'-P-C4' energy: -39.365
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -40.472
Dist. restrs. and SS energy: 13.132 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 430
Temperature: 1.050000
Total energy: -455.685827 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.685827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.482767 (E_RNA)
where:
Base-Base interactions energy: -328.220
where: short stacking energy: -142.423
Base-Backbone interact. energy: -0.464
local terms energy: -137.798744
where:
bonds (distance) C4'-P energy: -24.199
bonds (distance) P-C4' energy: -24.535
flat angles C4'-P-C4' energy: -30.310
flat angles P-C4'-P energy: -25.807
tors. eta vs tors. theta energy: -32.948
Dist. restrs. and SS energy: 10.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 430
Temperature: 1.100000
Total energy: -423.807677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.807677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.423637 (E_RNA)
where:
Base-Base interactions energy: -289.381
where: short stacking energy: -130.176
Base-Backbone interact. energy: 2.332
local terms energy: -149.374436
where:
bonds (distance) C4'-P energy: -25.859
bonds (distance) P-C4' energy: -29.813
flat angles C4'-P-C4' energy: -35.702
flat angles P-C4'-P energy: -22.084
tors. eta vs tors. theta energy: -35.916
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: 430
Temperature: 1.150000
Total energy: -405.413020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.413020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.412507 (E_RNA)
where:
Base-Base interactions energy: -276.587
where: short stacking energy: -122.932
Base-Backbone interact. energy: -0.222
local terms energy: -143.603122
where:
bonds (distance) C4'-P energy: -24.991
bonds (distance) P-C4' energy: -31.165
flat angles C4'-P-C4' energy: -26.281
flat angles P-C4'-P energy: -22.265
tors. eta vs tors. theta energy: -38.900
Dist. restrs. and SS energy: 14.999 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 430
Temperature: 1.200000
Total energy: -248.764308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.764308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.072907 (E_RNA)
where:
Base-Base interactions energy: -153.489
where: short stacking energy: -83.464
Base-Backbone interact. energy: 0.411
local terms energy: -109.994654
where:
bonds (distance) C4'-P energy: -21.803
bonds (distance) P-C4' energy: -35.818
flat angles C4'-P-C4' energy: -29.264
flat angles P-C4'-P energy: -16.523
tors. eta vs tors. theta energy: -6.587
Dist. restrs. and SS energy: 14.309 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 430
Temperature: 1.250000
Total energy: -149.529601 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.529601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.726624 (E_RNA)
where:
Base-Base interactions energy: -71.332
where: short stacking energy: -58.880
Base-Backbone interact. energy: -2.026
local terms energy: -97.368843
where:
bonds (distance) C4'-P energy: -30.522
bonds (distance) P-C4' energy: -37.394
flat angles C4'-P-C4' energy: -19.634
flat angles P-C4'-P energy: -12.306
tors. eta vs tors. theta energy: 2.487
Dist. restrs. and SS energy: 21.197 (S_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: 430
Temperature: 1.300000
Total energy: -237.713714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -237.713714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.970459 (E_RNA)
where:
Base-Base interactions energy: -156.180
where: short stacking energy: -69.987
Base-Backbone interact. energy: -0.592
local terms energy: -88.568025
where:
bonds (distance) C4'-P energy: -23.113
bonds (distance) P-C4' energy: -23.461
flat angles C4'-P-C4' energy: -25.794
flat angles P-C4'-P energy: -13.381
tors. eta vs tors. theta energy: -2.820
Dist. restrs. and SS energy: 7.257 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 430
Temperature: 1.350000
Total energy: -134.632822 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.632822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -146.852881 (E_RNA)
where:
Base-Base interactions energy: -57.702
where: short stacking energy: -19.600
Base-Backbone interact. energy: 0.112
local terms energy: -89.263067
where:
bonds (distance) C4'-P energy: -28.745
bonds (distance) P-C4' energy: -31.891
flat angles C4'-P-C4' energy: -19.143
flat angles P-C4'-P energy: -18.192
tors. eta vs tors. theta energy: 8.708
Dist. restrs. and SS energy: 12.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 431
Temperature: 0.900000
Total energy: -534.404267 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.404267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.413128 (E_RNA)
where:
Base-Base interactions energy: -379.939
where: short stacking energy: -152.265
Base-Backbone interact. energy: -1.487
local terms energy: -168.531536
where:
bonds (distance) C4'-P energy: -34.945
bonds (distance) P-C4' energy: -32.401
flat angles C4'-P-C4' energy: -33.863
flat angles P-C4'-P energy: -25.250
tors. eta vs tors. theta energy: -42.073
Dist. restrs. and SS energy: 15.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.544 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 431
Temperature: 0.950000
Total energy: -521.277158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.277158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.804567 (E_RNA)
where:
Base-Base interactions energy: -363.172
where: short stacking energy: -147.133
Base-Backbone interact. energy: -0.864
local terms energy: -174.768174
where:
bonds (distance) C4'-P energy: -26.209
bonds (distance) P-C4' energy: -31.084
flat angles C4'-P-C4' energy: -41.946
flat angles P-C4'-P energy: -25.546
tors. eta vs tors. theta energy: -49.984
Dist. restrs. and SS energy: 17.527 (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: 10
=====================================
Write number: 431
Temperature: 1.000000
Total energy: -502.046479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.046479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.790183 (E_RNA)
where:
Base-Base interactions energy: -362.203
where: short stacking energy: -125.870
Base-Backbone interact. energy: -0.102
local terms energy: -154.485107
where:
bonds (distance) C4'-P energy: -32.982
bonds (distance) P-C4' energy: -37.076
flat angles C4'-P-C4' energy: -36.531
flat angles P-C4'-P energy: -17.145
tors. eta vs tors. theta energy: -30.751
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: 4, replica: 9
=====================================
Write number: 431
Temperature: 1.050000
Total energy: -474.547485 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.547485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -484.164563 (E_RNA)
where:
Base-Base interactions energy: -334.905
where: short stacking energy: -140.569
Base-Backbone interact. energy: -0.046
local terms energy: -149.213405
where:
bonds (distance) C4'-P energy: -32.436
bonds (distance) P-C4' energy: -28.483
flat angles C4'-P-C4' energy: -31.421
flat angles P-C4'-P energy: -19.212
tors. eta vs tors. theta energy: -37.662
Dist. restrs. and SS energy: 9.617 (S_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: 431
Temperature: 1.100000
Total energy: -420.912403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.912403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.760973 (E_RNA)
where:
Base-Base interactions energy: -284.718
where: short stacking energy: -126.522
Base-Backbone interact. energy: -0.898
local terms energy: -146.144964
where:
bonds (distance) C4'-P energy: -30.281
bonds (distance) P-C4' energy: -38.142
flat angles C4'-P-C4' energy: -27.122
flat angles P-C4'-P energy: -15.890
tors. eta vs tors. theta energy: -34.711
Dist. restrs. and SS energy: 10.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 431
Temperature: 1.150000
Total energy: -400.706959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.706959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.011009 (E_RNA)
where:
Base-Base interactions energy: -284.247
where: short stacking energy: -108.520
Base-Backbone interact. energy: 1.545
local terms energy: -133.308661
where:
bonds (distance) C4'-P energy: -28.728
bonds (distance) P-C4' energy: -22.702
flat angles C4'-P-C4' energy: -27.604
flat angles P-C4'-P energy: -20.604
tors. eta vs tors. theta energy: -33.672
Dist. restrs. and SS energy: 15.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 431
Temperature: 1.200000
Total energy: -246.439041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -246.439041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -256.652967 (E_RNA)
where:
Base-Base interactions energy: -141.586
where: short stacking energy: -73.360
Base-Backbone interact. energy: -0.916
local terms energy: -114.151807
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -29.094
flat angles C4'-P-C4' energy: -28.133
flat angles P-C4'-P energy: -17.372
tors. eta vs tors. theta energy: -12.213
Dist. restrs. and SS energy: 10.214 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 431
Temperature: 1.250000
Total energy: -269.548618 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -269.548618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -280.984795 (E_RNA)
where:
Base-Base interactions energy: -152.632
where: short stacking energy: -67.005
Base-Backbone interact. energy: 0.259
local terms energy: -128.611698
where:
bonds (distance) C4'-P energy: -32.119
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -37.891
flat angles P-C4'-P energy: -16.532
tors. eta vs tors. theta energy: -11.370
Dist. restrs. and SS energy: 11.436 (S_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: 431
Temperature: 1.300000
Total energy: -161.683734 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.683734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.829982 (E_RNA)
where:
Base-Base interactions energy: -88.668
where: short stacking energy: -45.082
Base-Backbone interact. energy: 0.381
local terms energy: -88.542930
where:
bonds (distance) C4'-P energy: -30.174
bonds (distance) P-C4' energy: -28.262
flat angles C4'-P-C4' energy: -25.537
flat angles P-C4'-P energy: -9.587
tors. eta vs tors. theta energy: 5.017
Dist. restrs. and SS energy: 15.146 (S_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: 431
Temperature: 1.350000
Total energy: -145.466458 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.466458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.076081 (E_RNA)
where:
Base-Base interactions energy: -68.049
where: short stacking energy: -37.281
Base-Backbone interact. energy: 1.089
local terms energy: -89.116436
where:
bonds (distance) C4'-P energy: -29.951
bonds (distance) P-C4' energy: -27.912
flat angles C4'-P-C4' energy: -20.476
flat angles P-C4'-P energy: -14.545
tors. eta vs tors. theta energy: 3.768
Dist. restrs. and SS energy: 10.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 432
Temperature: 0.900000
Total energy: -543.131466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -543.131466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.005063 (E_RNA)
where:
Base-Base interactions energy: -379.846
where: short stacking energy: -149.427
Base-Backbone interact. energy: -1.114
local terms energy: -177.155002
where:
bonds (distance) C4'-P energy: -36.860
bonds (distance) P-C4' energy: -33.294
flat angles C4'-P-C4' energy: -39.104
flat angles P-C4'-P energy: -21.595
tors. eta vs tors. theta energy: -46.302
Dist. restrs. and SS energy: 14.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 432
Temperature: 0.950000
Total energy: -518.845986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.845986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.514239 (E_RNA)
where:
Base-Base interactions energy: -359.694
where: short stacking energy: -153.544
Base-Backbone interact. energy: -0.857
local terms energy: -170.963360
where:
bonds (distance) C4'-P energy: -33.661
bonds (distance) P-C4' energy: -33.140
flat angles C4'-P-C4' energy: -32.076
flat angles P-C4'-P energy: -27.228
tors. eta vs tors. theta energy: -44.858
Dist. restrs. and SS energy: 12.668 (S_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: -503.766944 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.766944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.128068 (E_RNA)
where:
Base-Base interactions energy: -360.422
where: short stacking energy: -129.472
Base-Backbone interact. energy: 0.161
local terms energy: -158.866597
where:
bonds (distance) C4'-P energy: -33.445
bonds (distance) P-C4' energy: -28.558
flat angles C4'-P-C4' energy: -34.514
flat angles P-C4'-P energy: -23.844
tors. eta vs tors. theta energy: -38.505
Dist. restrs. and SS energy: 15.361 (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: 9
=====================================
Write number: 432
Temperature: 1.050000
Total energy: -469.348202 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -469.348202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.111216 (E_RNA)
where:
Base-Base interactions energy: -334.494
where: short stacking energy: -131.985
Base-Backbone interact. energy: -0.775
local terms energy: -143.842842
where:
bonds (distance) C4'-P energy: -32.986
bonds (distance) P-C4' energy: -29.708
flat angles C4'-P-C4' energy: -36.778
flat angles P-C4'-P energy: -12.186
tors. eta vs tors. theta energy: -32.185
Dist. restrs. and SS energy: 9.763 (S_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: 432
Temperature: 1.100000
Total energy: -403.145658 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.145658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.073758 (E_RNA)
where:
Base-Base interactions energy: -263.595
where: short stacking energy: -116.357
Base-Backbone interact. energy: -1.180
local terms energy: -151.298306
where:
bonds (distance) C4'-P energy: -26.882
bonds (distance) P-C4' energy: -29.413
flat angles C4'-P-C4' energy: -29.991
flat angles P-C4'-P energy: -22.589
tors. eta vs tors. theta energy: -42.423
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: 6, replica: 2
=====================================
Write number: 432
Temperature: 1.150000
Total energy: -445.936521 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.936521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.702464 (E_RNA)
where:
Base-Base interactions energy: -298.866
where: short stacking energy: -122.340
Base-Backbone interact. energy: 1.394
local terms energy: -162.230167
where:
bonds (distance) C4'-P energy: -33.262
bonds (distance) P-C4' energy: -32.593
flat angles C4'-P-C4' energy: -32.895
flat angles P-C4'-P energy: -24.944
tors. eta vs tors. theta energy: -38.536
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: 7, replica: 7
=====================================
Write number: 432
Temperature: 1.200000
Total energy: -289.891959 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.891959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.489469 (E_RNA)
where:
Base-Base interactions energy: -182.986
where: short stacking energy: -80.544
Base-Backbone interact. energy: 1.710
local terms energy: -123.305122
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -30.463
flat angles C4'-P-C4' energy: -35.888
flat angles P-C4'-P energy: -16.475
tors. eta vs tors. theta energy: -15.417
Dist. restrs. and SS energy: 14.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 432
Temperature: 1.250000
Total energy: -200.640628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.640628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.058010 (E_RNA)
where:
Base-Base interactions energy: -106.299
where: short stacking energy: -75.646
Base-Backbone interact. energy: 0.275
local terms energy: -109.034442
where:
bonds (distance) C4'-P energy: -18.349
bonds (distance) P-C4' energy: -38.309
flat angles C4'-P-C4' energy: -25.106
flat angles P-C4'-P energy: -18.637
tors. eta vs tors. theta energy: -8.633
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: 9, replica: 6
=====================================
Write number: 432
Temperature: 1.300000
Total energy: -157.808821 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.808821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.529220 (E_RNA)
where:
Base-Base interactions energy: -68.558
where: short stacking energy: -51.411
Base-Backbone interact. energy: -0.191
local terms energy: -101.779393
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -29.092
flat angles C4'-P-C4' energy: -27.131
flat angles P-C4'-P energy: -13.539
tors. eta vs tors. theta energy: -5.356
Dist. restrs. and SS energy: 12.720 (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: 5
=====================================
Write number: 432
Temperature: 1.350000
Total energy: -135.989436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.989436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.265350 (E_RNA)
where:
Base-Base interactions energy: -53.513
where: short stacking energy: -41.269
Base-Backbone interact. energy: -2.688
local terms energy: -98.064184
where:
bonds (distance) C4'-P energy: -34.045
bonds (distance) P-C4' energy: -29.744
flat angles C4'-P-C4' energy: -27.487
flat angles P-C4'-P energy: -9.822
tors. eta vs tors. theta energy: 3.035
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 433
Temperature: 0.900000
Total energy: -528.613167 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.613167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.562619 (E_RNA)
where:
Base-Base interactions energy: -377.166
where: short stacking energy: -139.615
Base-Backbone interact. energy: -1.150
local terms energy: -166.951310
where:
bonds (distance) C4'-P energy: -28.397
bonds (distance) P-C4' energy: -30.903
flat angles C4'-P-C4' energy: -37.021
flat angles P-C4'-P energy: -28.578
tors. eta vs tors. theta energy: -42.053
Dist. restrs. and SS energy: 13.949 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.705 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 433
Temperature: 0.950000
Total energy: -510.346716 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.346716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.758752 (E_RNA)
where:
Base-Base interactions energy: -366.490
where: short stacking energy: -154.106
Base-Backbone interact. energy: -1.368
local terms energy: -159.900212
where:
bonds (distance) C4'-P energy: -31.012
bonds (distance) P-C4' energy: -35.038
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -25.956
tors. eta vs tors. theta energy: -33.629
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: 3, replica: 4
=====================================
Write number: 433
Temperature: 1.000000
Total energy: -486.644381 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.644381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.238355 (E_RNA)
where:
Base-Base interactions energy: -361.632
where: short stacking energy: -143.703
Base-Backbone interact. energy: -1.443
local terms energy: -138.163781
where:
bonds (distance) C4'-P energy: -24.414
bonds (distance) P-C4' energy: -27.333
flat angles C4'-P-C4' energy: -28.645
flat angles P-C4'-P energy: -19.460
tors. eta vs tors. theta energy: -38.311
Dist. restrs. and SS energy: 14.594 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 433
Temperature: 1.050000
Total energy: -463.302714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.302714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.565437 (E_RNA)
where:
Base-Base interactions energy: -322.271
where: short stacking energy: -134.257
Base-Backbone interact. energy: -0.003
local terms energy: -154.290865
where:
bonds (distance) C4'-P energy: -29.833
bonds (distance) P-C4' energy: -35.884
flat angles C4'-P-C4' energy: -33.072
flat angles P-C4'-P energy: -19.647
tors. eta vs tors. theta energy: -35.855
Dist. restrs. and SS energy: 13.263 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 433
Temperature: 1.100000
Total energy: -386.889865 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.889865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.503799 (E_RNA)
where:
Base-Base interactions energy: -255.354
where: short stacking energy: -109.376
Base-Backbone interact. energy: 0.594
local terms energy: -140.744562
where:
bonds (distance) C4'-P energy: -32.207
bonds (distance) P-C4' energy: -32.907
flat angles C4'-P-C4' energy: -27.972
flat angles P-C4'-P energy: -15.832
tors. eta vs tors. theta energy: -31.827
Dist. restrs. and SS energy: 8.614 (S_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: 433
Temperature: 1.150000
Total energy: -416.912996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.912996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.367015 (E_RNA)
where:
Base-Base interactions energy: -287.773
where: short stacking energy: -128.211
Base-Backbone interact. energy: 0.606
local terms energy: -148.199113
where:
bonds (distance) C4'-P energy: -33.871
bonds (distance) P-C4' energy: -27.050
flat angles C4'-P-C4' energy: -32.722
flat angles P-C4'-P energy: -22.771
tors. eta vs tors. theta energy: -31.784
Dist. restrs. and SS energy: 18.454 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 433
Temperature: 1.200000
Total energy: -271.780235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.780235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -292.673211 (E_RNA)
where:
Base-Base interactions energy: -176.799
where: short stacking energy: -81.426
Base-Backbone interact. energy: -0.557
local terms energy: -117.010522
where:
bonds (distance) C4'-P energy: -29.914
bonds (distance) P-C4' energy: -24.711
flat angles C4'-P-C4' energy: -29.266
flat angles P-C4'-P energy: -15.385
tors. eta vs tors. theta energy: -17.735
Dist. restrs. and SS energy: 20.893 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.694 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 433
Temperature: 1.250000
Total energy: -233.741131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.741131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -248.019355 (E_RNA)
where:
Base-Base interactions energy: -134.505
where: short stacking energy: -64.009
Base-Backbone interact. energy: 1.158
local terms energy: -114.672751
where:
bonds (distance) C4'-P energy: -25.707
bonds (distance) P-C4' energy: -30.766
flat angles C4'-P-C4' energy: -33.327
flat angles P-C4'-P energy: -16.341
tors. eta vs tors. theta energy: -8.532
Dist. restrs. and SS energy: 14.278 (S_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: 433
Temperature: 1.300000
Total energy: -188.912853 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.912853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.611550 (E_RNA)
where:
Base-Base interactions energy: -92.152
where: short stacking energy: -58.719
Base-Backbone interact. energy: -0.446
local terms energy: -105.013039
where:
bonds (distance) C4'-P energy: -25.900
bonds (distance) P-C4' energy: -29.772
flat angles C4'-P-C4' energy: -19.286
flat angles P-C4'-P energy: -16.535
tors. eta vs tors. theta energy: -13.519
Dist. restrs. and SS energy: 8.699 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 433
Temperature: 1.350000
Total energy: -138.665878 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.665878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.094465 (E_RNA)
where:
Base-Base interactions energy: -51.873
where: short stacking energy: -38.284
Base-Backbone interact. energy: 4.936
local terms energy: -109.157604
where:
bonds (distance) C4'-P energy: -34.501
bonds (distance) P-C4' energy: -29.892
flat angles C4'-P-C4' energy: -25.378
flat angles P-C4'-P energy: -16.689
tors. eta vs tors. theta energy: -2.698
Dist. restrs. and SS energy: 17.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 434
Temperature: 0.900000
Total energy: -545.010925 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -545.010925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -560.111617 (E_RNA)
where:
Base-Base interactions energy: -378.802
where: short stacking energy: -157.653
Base-Backbone interact. energy: -1.411
local terms energy: -179.898385
where:
bonds (distance) C4'-P energy: -30.920
bonds (distance) P-C4' energy: -34.407
flat angles C4'-P-C4' energy: -36.853
flat angles P-C4'-P energy: -29.399
tors. eta vs tors. theta energy: -48.319
Dist. restrs. and SS energy: 15.101 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 434
Temperature: 0.950000
Total energy: -499.957783 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.957783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.301181 (E_RNA)
where:
Base-Base interactions energy: -349.665
where: short stacking energy: -131.710
Base-Backbone interact. energy: -0.502
local terms energy: -162.134315
where:
bonds (distance) C4'-P energy: -34.996
bonds (distance) P-C4' energy: -36.688
flat angles C4'-P-C4' energy: -32.274
flat angles P-C4'-P energy: -20.835
tors. eta vs tors. theta energy: -37.340
Dist. restrs. and SS energy: 12.343 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 434
Temperature: 1.000000
Total energy: -485.321994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.321994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.783123 (E_RNA)
where:
Base-Base interactions energy: -324.793
where: short stacking energy: -148.929
Base-Backbone interact. energy: 5.919
local terms energy: -178.908617
where:
bonds (distance) C4'-P energy: -33.337
bonds (distance) P-C4' energy: -37.491
flat angles C4'-P-C4' energy: -34.216
flat angles P-C4'-P energy: -28.322
tors. eta vs tors. theta energy: -45.543
Dist. restrs. and SS energy: 12.461 (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: 434
Temperature: 1.050000
Total energy: -464.759471 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.759471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -475.293249 (E_RNA)
where:
Base-Base interactions energy: -325.277
where: short stacking energy: -124.200
Base-Backbone interact. energy: -0.143
local terms energy: -149.872983
where:
bonds (distance) C4'-P energy: -30.857
bonds (distance) P-C4' energy: -26.999
flat angles C4'-P-C4' energy: -36.283
flat angles P-C4'-P energy: -17.405
tors. eta vs tors. theta energy: -38.330
Dist. restrs. and SS energy: 10.534 (S_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: -424.953331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -424.953331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.895220 (E_RNA)
where:
Base-Base interactions energy: -295.112
where: short stacking energy: -123.669
Base-Backbone interact. energy: -0.116
local terms energy: -148.667234
where:
bonds (distance) C4'-P energy: -26.568
bonds (distance) P-C4' energy: -28.641
flat angles C4'-P-C4' energy: -33.127
flat angles P-C4'-P energy: -24.857
tors. eta vs tors. theta energy: -35.474
Dist. restrs. and SS energy: 18.942 (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: 3
=====================================
Write number: 434
Temperature: 1.150000
Total energy: -405.446832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.446832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -418.427261 (E_RNA)
where:
Base-Base interactions energy: -282.887
where: short stacking energy: -122.837
Base-Backbone interact. energy: 1.191
local terms energy: -136.730717
where:
bonds (distance) C4'-P energy: -28.296
bonds (distance) P-C4' energy: -21.938
flat angles C4'-P-C4' energy: -29.441
flat angles P-C4'-P energy: -19.998
tors. eta vs tors. theta energy: -37.058
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: 7, replica: 7
=====================================
Write number: 434
Temperature: 1.200000
Total energy: -292.055492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.055492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.220943 (E_RNA)
where:
Base-Base interactions energy: -182.904
where: short stacking energy: -85.015
Base-Backbone interact. energy: -0.655
local terms energy: -119.661715
where:
bonds (distance) C4'-P energy: -17.417
bonds (distance) P-C4' energy: -36.846
flat angles C4'-P-C4' energy: -30.565
flat angles P-C4'-P energy: -17.614
tors. eta vs tors. theta energy: -17.219
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: 8, replica: 8
=====================================
Write number: 434
Temperature: 1.250000
Total energy: -232.335044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.335044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -245.542067 (E_RNA)
where:
Base-Base interactions energy: -137.547
where: short stacking energy: -66.573
Base-Backbone interact. energy: -0.279
local terms energy: -107.716266
where:
bonds (distance) C4'-P energy: -29.618
bonds (distance) P-C4' energy: -32.237
flat angles C4'-P-C4' energy: -22.031
flat angles P-C4'-P energy: -21.407
tors. eta vs tors. theta energy: -2.424
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: 9, replica: 5
=====================================
Write number: 434
Temperature: 1.300000
Total energy: -179.959399 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.959399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.279211 (E_RNA)
where:
Base-Base interactions energy: -100.322
where: short stacking energy: -48.965
Base-Backbone interact. energy: -0.794
local terms energy: -94.162947
where:
bonds (distance) C4'-P energy: -17.742
bonds (distance) P-C4' energy: -22.542
flat angles C4'-P-C4' energy: -38.505
flat angles P-C4'-P energy: -19.026
tors. eta vs tors. theta energy: 3.652
Dist. restrs. and SS energy: 15.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 434
Temperature: 1.350000
Total energy: -145.538989 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.538989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.456473 (E_RNA)
where:
Base-Base interactions energy: -66.698
where: short stacking energy: -41.385
Base-Backbone interact. energy: -0.887
local terms energy: -88.871422
where:
bonds (distance) C4'-P energy: -29.331
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -18.040
flat angles P-C4'-P energy: -20.151
tors. eta vs tors. theta energy: 8.739
Dist. restrs. and SS energy: 10.917 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 435
Temperature: 0.900000
Total energy: -535.069319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.069319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.363232 (E_RNA)
where:
Base-Base interactions energy: -375.977
where: short stacking energy: -149.456
Base-Backbone interact. energy: -1.501
local terms energy: -170.885246
where:
bonds (distance) C4'-P energy: -31.989
bonds (distance) P-C4' energy: -35.792
flat angles C4'-P-C4' energy: -37.966
flat angles P-C4'-P energy: -21.777
tors. eta vs tors. theta energy: -43.360
Dist. restrs. and SS energy: 13.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 435
Temperature: 0.950000
Total energy: -506.698867 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.698867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.385630 (E_RNA)
where:
Base-Base interactions energy: -358.203
where: short stacking energy: -149.259
Base-Backbone interact. energy: -1.278
local terms energy: -164.903930
where:
bonds (distance) C4'-P energy: -33.059
bonds (distance) P-C4' energy: -27.659
flat angles C4'-P-C4' energy: -36.258
flat angles P-C4'-P energy: -27.541
tors. eta vs tors. theta energy: -40.387
Dist. restrs. and SS energy: 17.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 435
Temperature: 1.000000
Total energy: -500.218024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.218024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.455076 (E_RNA)
where:
Base-Base interactions energy: -358.052
where: short stacking energy: -137.751
Base-Backbone interact. energy: -1.563
local terms energy: -152.840217
where:
bonds (distance) C4'-P energy: -28.945
bonds (distance) P-C4' energy: -30.732
flat angles C4'-P-C4' energy: -27.044
flat angles P-C4'-P energy: -19.824
tors. eta vs tors. theta energy: -46.294
Dist. restrs. and SS energy: 12.237 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 435
Temperature: 1.050000
Total energy: -464.399549 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -464.399549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.030937 (E_RNA)
where:
Base-Base interactions energy: -327.835
where: short stacking energy: -131.416
Base-Backbone interact. energy: 3.003
local terms energy: -152.250204
where:
bonds (distance) C4'-P energy: -22.467
bonds (distance) P-C4' energy: -34.900
flat angles C4'-P-C4' energy: -35.456
flat angles P-C4'-P energy: -15.858
tors. eta vs tors. theta energy: -43.569
Dist. restrs. and SS energy: 11.631 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.051 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 435
Temperature: 1.100000
Total energy: -420.604056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.604056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.713097 (E_RNA)
where:
Base-Base interactions energy: -280.588
where: short stacking energy: -117.910
Base-Backbone interact. energy: 0.030
local terms energy: -156.154669
where:
bonds (distance) C4'-P energy: -35.382
bonds (distance) P-C4' energy: -31.114
flat angles C4'-P-C4' energy: -35.550
flat angles P-C4'-P energy: -24.054
tors. eta vs tors. theta energy: -30.054
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: 6, replica: 3
=====================================
Write number: 435
Temperature: 1.150000
Total energy: -431.539451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.539451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.106370 (E_RNA)
where:
Base-Base interactions energy: -287.316
where: short stacking energy: -123.468
Base-Backbone interact. energy: 0.348
local terms energy: -152.138322
where:
bonds (distance) C4'-P energy: -23.883
bonds (distance) P-C4' energy: -33.748
flat angles C4'-P-C4' energy: -32.931
flat angles P-C4'-P energy: -25.863
tors. eta vs tors. theta energy: -35.713
Dist. restrs. and SS energy: 7.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 435
Temperature: 1.200000
Total energy: -264.487874 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.487874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.263507 (E_RNA)
where:
Base-Base interactions energy: -158.023
where: short stacking energy: -79.988
Base-Backbone interact. energy: 0.484
local terms energy: -117.723981
where:
bonds (distance) C4'-P energy: -28.360
bonds (distance) P-C4' energy: -23.905
flat angles C4'-P-C4' energy: -32.815
flat angles P-C4'-P energy: -16.540
tors. eta vs tors. theta energy: -16.105
Dist. restrs. and SS energy: 10.776 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 435
Temperature: 1.250000
Total energy: -232.153910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.153910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.682539 (E_RNA)
where:
Base-Base interactions energy: -152.322
where: short stacking energy: -64.965
Base-Backbone interact. energy: -0.006
local terms energy: -97.354928
where:
bonds (distance) C4'-P energy: -19.800
bonds (distance) P-C4' energy: -33.526
flat angles C4'-P-C4' energy: -22.572
flat angles P-C4'-P energy: -21.758
tors. eta vs tors. theta energy: 0.300
Dist. restrs. and SS energy: 17.529 (S_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: 435
Temperature: 1.300000
Total energy: -186.316334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.316334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.637458 (E_RNA)
where:
Base-Base interactions energy: -102.550
where: short stacking energy: -55.347
Base-Backbone interact. energy: -1.292
local terms energy: -97.795633
where:
bonds (distance) C4'-P energy: -20.695
bonds (distance) P-C4' energy: -35.946
flat angles C4'-P-C4' energy: -19.922
flat angles P-C4'-P energy: -23.327
tors. eta vs tors. theta energy: 2.093
Dist. restrs. and SS energy: 15.321 (S_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: 435
Temperature: 1.350000
Total energy: -156.141230 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.141230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.552198 (E_RNA)
where:
Base-Base interactions energy: -69.029
where: short stacking energy: -45.797
Base-Backbone interact. energy: -1.711
local terms energy: -94.812452
where:
bonds (distance) C4'-P energy: -21.645
bonds (distance) P-C4' energy: -30.208
flat angles C4'-P-C4' energy: -28.120
flat angles P-C4'-P energy: -14.663
tors. eta vs tors. theta energy: -0.176
Dist. restrs. and SS energy: 9.411 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 436
Temperature: 0.900000
Total energy: -535.777818 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.777818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.851340 (E_RNA)
where:
Base-Base interactions energy: -369.208
where: short stacking energy: -146.279
Base-Backbone interact. energy: -2.928
local terms energy: -177.714663
where:
bonds (distance) C4'-P energy: -34.313
bonds (distance) P-C4' energy: -31.527
flat angles C4'-P-C4' energy: -39.777
flat angles P-C4'-P energy: -26.074
tors. eta vs tors. theta energy: -46.024
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: 2, replica: 10
=====================================
Write number: 436
Temperature: 0.950000
Total energy: -507.280257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.280257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.599556 (E_RNA)
where:
Base-Base interactions energy: -371.232
where: short stacking energy: -150.030
Base-Backbone interact. energy: -0.894
local terms energy: -155.474164
where:
bonds (distance) C4'-P energy: -26.663
bonds (distance) P-C4' energy: -32.232
flat angles C4'-P-C4' energy: -36.602
flat angles P-C4'-P energy: -21.126
tors. eta vs tors. theta energy: -38.851
Dist. restrs. and SS energy: 20.319 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 436
Temperature: 1.000000
Total energy: -495.483813 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.483813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.614269 (E_RNA)
where:
Base-Base interactions energy: -339.846
where: short stacking energy: -135.679
Base-Backbone interact. energy: -2.882
local terms energy: -162.886688
where:
bonds (distance) C4'-P energy: -25.090
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -35.561
flat angles P-C4'-P energy: -29.163
tors. eta vs tors. theta energy: -42.924
Dist. restrs. and SS energy: 10.130 (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: 9
=====================================
Write number: 436
Temperature: 1.050000
Total energy: -474.561110 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.561110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.490640 (E_RNA)
where:
Base-Base interactions energy: -333.609
where: short stacking energy: -140.168
Base-Backbone interact. energy: -0.852
local terms energy: -156.877843
where:
bonds (distance) C4'-P energy: -29.991
bonds (distance) P-C4' energy: -31.458
flat angles C4'-P-C4' energy: -28.843
flat angles P-C4'-P energy: -26.444
tors. eta vs tors. theta energy: -40.141
Dist. restrs. and SS energy: 11.930 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 4.849 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 436
Temperature: 1.100000
Total energy: -411.170560 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.170560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.365590 (E_RNA)
where:
Base-Base interactions energy: -267.187
where: short stacking energy: -117.071
Base-Backbone interact. energy: -1.949
local terms energy: -153.229772
where:
bonds (distance) C4'-P energy: -34.071
bonds (distance) P-C4' energy: -29.717
flat angles C4'-P-C4' energy: -32.374
flat angles P-C4'-P energy: -21.558
tors. eta vs tors. theta energy: -35.511
Dist. restrs. and SS energy: 11.195 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 436
Temperature: 1.150000
Total energy: -398.449577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.449577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.904405 (E_RNA)
where:
Base-Base interactions energy: -288.376
where: short stacking energy: -117.166
Base-Backbone interact. energy: -1.329
local terms energy: -125.199945
where:
bonds (distance) C4'-P energy: -29.050
bonds (distance) P-C4' energy: -28.427
flat angles C4'-P-C4' energy: -22.610
flat angles P-C4'-P energy: -19.072
tors. eta vs tors. theta energy: -26.042
Dist. restrs. and SS energy: 16.455 (S_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: 436
Temperature: 1.200000
Total energy: -242.147848 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.147848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.624012 (E_RNA)
where:
Base-Base interactions energy: -142.758
where: short stacking energy: -77.893
Base-Backbone interact. energy: -0.678
local terms energy: -108.188341
where:
bonds (distance) C4'-P energy: -24.544
bonds (distance) P-C4' energy: -26.156
flat angles C4'-P-C4' energy: -29.104
flat angles P-C4'-P energy: -20.054
tors. eta vs tors. theta energy: -8.331
Dist. restrs. and SS energy: 9.476 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 436
Temperature: 1.250000
Total energy: -278.288930 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -278.288930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -288.339280 (E_RNA)
where:
Base-Base interactions energy: -169.700
where: short stacking energy: -72.849
Base-Backbone interact. energy: -0.678
local terms energy: -117.961673
where:
bonds (distance) C4'-P energy: -24.443
bonds (distance) P-C4' energy: -30.142
flat angles C4'-P-C4' energy: -26.549
flat angles P-C4'-P energy: -20.572
tors. eta vs tors. theta energy: -16.255
Dist. restrs. and SS energy: 10.050 (S_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: 436
Temperature: 1.300000
Total energy: -159.378849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.378849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.363998 (E_RNA)
where:
Base-Base interactions energy: -68.104
where: short stacking energy: -45.701
Base-Backbone interact. energy: -0.028
local terms energy: -108.232509
where:
bonds (distance) C4'-P energy: -26.665
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -26.539
flat angles P-C4'-P energy: -18.700
tors. eta vs tors. theta energy: -6.346
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: 10, replica: 5
=====================================
Write number: 436
Temperature: 1.350000
Total energy: -157.270646 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.270646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.535952 (E_RNA)
where:
Base-Base interactions energy: -70.486
where: short stacking energy: -52.536
Base-Backbone interact. energy: -0.119
local terms energy: -107.930328
where:
bonds (distance) C4'-P energy: -32.209
bonds (distance) P-C4' energy: -26.499
flat angles C4'-P-C4' energy: -24.092
flat angles P-C4'-P energy: -19.561
tors. eta vs tors. theta energy: -5.569
Dist. restrs. and SS energy: 21.265 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 437
Temperature: 0.900000
Total energy: -544.186584 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.186584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -557.400278 (E_RNA)
where:
Base-Base interactions energy: -378.930
where: short stacking energy: -150.166
Base-Backbone interact. energy: -2.302
local terms energy: -176.169057
where:
bonds (distance) C4'-P energy: -32.489
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -37.644
flat angles P-C4'-P energy: -24.872
tors. eta vs tors. theta energy: -47.823
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: 2, replica: 4
=====================================
Write number: 437
Temperature: 0.950000
Total energy: -517.503538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.503538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.669580 (E_RNA)
where:
Base-Base interactions energy: -366.397
where: short stacking energy: -155.305
Base-Backbone interact. energy: -1.601
local terms energy: -162.672118
where:
bonds (distance) C4'-P energy: -35.652
bonds (distance) P-C4' energy: -32.353
flat angles C4'-P-C4' energy: -34.899
flat angles P-C4'-P energy: -17.993
tors. eta vs tors. theta energy: -41.775
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: 3, replica: 10
=====================================
Write number: 437
Temperature: 1.000000
Total energy: -494.093208 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -494.093208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.896093 (E_RNA)
where:
Base-Base interactions energy: -344.896
where: short stacking energy: -127.484
Base-Backbone interact. energy: 0.746
local terms energy: -169.745481
where:
bonds (distance) C4'-P energy: -30.315
bonds (distance) P-C4' energy: -36.745
flat angles C4'-P-C4' energy: -38.608
flat angles P-C4'-P energy: -25.510
tors. eta vs tors. theta energy: -38.569
Dist. restrs. and SS energy: 19.803 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 437
Temperature: 1.050000
Total energy: -463.109730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.109730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.486022 (E_RNA)
where:
Base-Base interactions energy: -325.714
where: short stacking energy: -127.606
Base-Backbone interact. energy: -0.691
local terms energy: -153.105930
where:
bonds (distance) C4'-P energy: -26.892
bonds (distance) P-C4' energy: -35.491
flat angles C4'-P-C4' energy: -34.705
flat angles P-C4'-P energy: -21.003
tors. eta vs tors. theta energy: -35.014
Dist. restrs. and SS energy: 16.376 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 437
Temperature: 1.100000
Total energy: -416.652603 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -416.652603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.751298 (E_RNA)
where:
Base-Base interactions energy: -282.276
where: short stacking energy: -120.528
Base-Backbone interact. energy: -0.898
local terms energy: -145.577187
where:
bonds (distance) C4'-P energy: -26.849
bonds (distance) P-C4' energy: -28.593
flat angles C4'-P-C4' energy: -30.191
flat angles P-C4'-P energy: -23.810
tors. eta vs tors. theta energy: -36.134
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: 6, replica: 2
=====================================
Write number: 437
Temperature: 1.150000
Total energy: -374.739957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.739957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.193071 (E_RNA)
where:
Base-Base interactions energy: -251.399
where: short stacking energy: -104.190
Base-Backbone interact. energy: -0.257
local terms energy: -143.537257
where:
bonds (distance) C4'-P energy: -24.015
bonds (distance) P-C4' energy: -35.852
flat angles C4'-P-C4' energy: -31.316
flat angles P-C4'-P energy: -22.688
tors. eta vs tors. theta energy: -29.666
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: 7, replica: 8
=====================================
Write number: 437
Temperature: 1.200000
Total energy: -264.937784 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -264.937784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -275.445040 (E_RNA)
where:
Base-Base interactions energy: -162.737
where: short stacking energy: -64.083
Base-Backbone interact. energy: 1.303
local terms energy: -114.010528
where:
bonds (distance) C4'-P energy: -28.949
bonds (distance) P-C4' energy: -23.687
flat angles C4'-P-C4' energy: -29.727
flat angles P-C4'-P energy: -22.077
tors. eta vs tors. theta energy: -9.571
Dist. restrs. and SS energy: 10.507 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 7
=====================================
Write number: 437
Temperature: 1.250000
Total energy: -271.262817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -271.262817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -281.848881 (E_RNA)
where:
Base-Base interactions energy: -152.071
where: short stacking energy: -74.761
Base-Backbone interact. energy: -1.308
local terms energy: -128.469889
where:
bonds (distance) C4'-P energy: -28.546
bonds (distance) P-C4' energy: -34.281
flat angles C4'-P-C4' energy: -30.136
flat angles P-C4'-P energy: -21.835
tors. eta vs tors. theta energy: -13.671
Dist. restrs. and SS energy: 10.586 (S_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: -165.196050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.196050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.110114 (E_RNA)
where:
Base-Base interactions energy: -79.477
where: short stacking energy: -43.096
Base-Backbone interact. energy: 0.015
local terms energy: -107.458480
where:
bonds (distance) C4'-P energy: -29.911
bonds (distance) P-C4' energy: -31.914
flat angles C4'-P-C4' energy: -26.709
flat angles P-C4'-P energy: -14.520
tors. eta vs tors. theta energy: -4.404
Dist. restrs. and SS energy: 20.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.811 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 437
Temperature: 1.350000
Total energy: -143.914034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.914034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.357793 (E_RNA)
where:
Base-Base interactions energy: -62.982
where: short stacking energy: -46.727
Base-Backbone interact. energy: 1.510
local terms energy: -96.885350
where:
bonds (distance) C4'-P energy: -25.751
bonds (distance) P-C4' energy: -29.330
flat angles C4'-P-C4' energy: -22.385
flat angles P-C4'-P energy: -18.444
tors. eta vs tors. theta energy: -0.975
Dist. restrs. and SS energy: 14.444 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 438
Temperature: 0.900000
Total energy: -529.620957 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.620957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.533446 (E_RNA)
where:
Base-Base interactions energy: -370.081
where: short stacking energy: -153.077
Base-Backbone interact. energy: -1.190
local terms energy: -171.262606
where:
bonds (distance) C4'-P energy: -27.832
bonds (distance) P-C4' energy: -40.033
flat angles C4'-P-C4' energy: -35.936
flat angles P-C4'-P energy: -21.420
tors. eta vs tors. theta energy: -46.041
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: 2, replica: 1
=====================================
Write number: 438
Temperature: 0.950000
Total energy: -536.769730 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.769730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.935054 (E_RNA)
where:
Base-Base interactions energy: -375.612
where: short stacking energy: -154.524
Base-Backbone interact. energy: -1.633
local terms energy: -172.689658
where:
bonds (distance) C4'-P energy: -33.021
bonds (distance) P-C4' energy: -32.081
flat angles C4'-P-C4' energy: -35.854
flat angles P-C4'-P energy: -22.444
tors. eta vs tors. theta energy: -49.289
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: 3, replica: 9
=====================================
Write number: 438
Temperature: 1.000000
Total energy: -505.402815 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.402815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.870542 (E_RNA)
where:
Base-Base interactions energy: -362.271
where: short stacking energy: -133.217
Base-Backbone interact. energy: 0.431
local terms energy: -154.030319
where:
bonds (distance) C4'-P energy: -27.839
bonds (distance) P-C4' energy: -31.585
flat angles C4'-P-C4' energy: -33.239
flat angles P-C4'-P energy: -18.749
tors. eta vs tors. theta energy: -42.619
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: 4, replica: 10
=====================================
Write number: 438
Temperature: 1.050000
Total energy: -479.768292 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.768292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.503992 (E_RNA)
where:
Base-Base interactions energy: -347.479
where: short stacking energy: -127.480
Base-Backbone interact. energy: -1.084
local terms energy: -141.941056
where:
bonds (distance) C4'-P energy: -30.845
bonds (distance) P-C4' energy: -27.585
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -16.852
tors. eta vs tors. theta energy: -34.529
Dist. restrs. and SS energy: 10.736 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 438
Temperature: 1.100000
Total energy: -430.432144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.432144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.849673 (E_RNA)
where:
Base-Base interactions energy: -290.588
where: short stacking energy: -120.113
Base-Backbone interact. energy: 0.835
local terms energy: -151.096416
where:
bonds (distance) C4'-P energy: -29.065
bonds (distance) P-C4' energy: -27.430
flat angles C4'-P-C4' energy: -36.046
flat angles P-C4'-P energy: -22.656
tors. eta vs tors. theta energy: -35.899
Dist. restrs. and SS energy: 10.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 438
Temperature: 1.150000
Total energy: -332.010144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.010144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.902604 (E_RNA)
where:
Base-Base interactions energy: -214.314
where: short stacking energy: -100.767
Base-Backbone interact. energy: 0.377
local terms energy: -135.965656
where:
bonds (distance) C4'-P energy: -25.058
bonds (distance) P-C4' energy: -35.188
flat angles C4'-P-C4' energy: -31.982
flat angles P-C4'-P energy: -20.788
tors. eta vs tors. theta energy: -22.949
Dist. restrs. and SS energy: 17.892 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 8
=====================================
Write number: 438
Temperature: 1.200000
Total energy: -259.931092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -259.931092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -268.618744 (E_RNA)
where:
Base-Base interactions energy: -154.857
where: short stacking energy: -67.199
Base-Backbone interact. energy: -0.783
local terms energy: -112.979213
where:
bonds (distance) C4'-P energy: -27.069
bonds (distance) P-C4' energy: -34.397
flat angles C4'-P-C4' energy: -23.647
flat angles P-C4'-P energy: -19.849
tors. eta vs tors. theta energy: -8.016
Dist. restrs. and SS energy: 8.688 (S_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: -273.231691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -273.231691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -282.160490 (E_RNA)
where:
Base-Base interactions energy: -160.086
where: short stacking energy: -84.150
Base-Backbone interact. energy: -0.488
local terms energy: -121.586718
where:
bonds (distance) C4'-P energy: -21.581
bonds (distance) P-C4' energy: -30.315
flat angles C4'-P-C4' energy: -29.090
flat angles P-C4'-P energy: -17.305
tors. eta vs tors. theta energy: -23.295
Dist. restrs. and SS energy: 8.929 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 438
Temperature: 1.300000
Total energy: -167.691592 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.691592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.227200 (E_RNA)
where:
Base-Base interactions energy: -95.536
where: short stacking energy: -48.108
Base-Backbone interact. energy: 5.384
local terms energy: -92.074342
where:
bonds (distance) C4'-P energy: -27.223
bonds (distance) P-C4' energy: -27.133
flat angles C4'-P-C4' energy: -24.275
flat angles P-C4'-P energy: -13.055
tors. eta vs tors. theta energy: -0.389
Dist. restrs. and SS energy: 14.536 (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: 6
=====================================
Write number: 438
Temperature: 1.350000
Total energy: -138.069000 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -138.069000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.950198 (E_RNA)
where:
Base-Base interactions energy: -71.997
where: short stacking energy: -46.929
Base-Backbone interact. energy: -0.199
local terms energy: -76.754344
where:
bonds (distance) C4'-P energy: -24.563
bonds (distance) P-C4' energy: -28.145
flat angles C4'-P-C4' energy: -22.737
flat angles P-C4'-P energy: -4.351
tors. eta vs tors. theta energy: 3.042
Dist. restrs. and SS energy: 10.881 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 439
Temperature: 0.900000
Total energy: -524.597409 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.597409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.594767 (E_RNA)
where:
Base-Base interactions energy: -378.043
where: short stacking energy: -141.708
Base-Backbone interact. energy: 0.657
local terms energy: -162.209204
where:
bonds (distance) C4'-P energy: -30.594
bonds (distance) P-C4' energy: -36.325
flat angles C4'-P-C4' energy: -34.408
flat angles P-C4'-P energy: -18.449
tors. eta vs tors. theta energy: -42.433
Dist. restrs. and SS energy: 14.997 (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: 1
=====================================
Write number: 439
Temperature: 0.950000
Total energy: -518.075161 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.075161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.039625 (E_RNA)
where:
Base-Base interactions energy: -369.819
where: short stacking energy: -140.593
Base-Backbone interact. energy: -2.250
local terms energy: -158.970468
where:
bonds (distance) C4'-P energy: -32.598
bonds (distance) P-C4' energy: -34.133
flat angles C4'-P-C4' energy: -37.503
flat angles P-C4'-P energy: -10.718
tors. eta vs tors. theta energy: -44.019
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: 3, replica: 9
=====================================
Write number: 439
Temperature: 1.000000
Total energy: -489.628048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.628048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.488402 (E_RNA)
where:
Base-Base interactions energy: -345.211
where: short stacking energy: -126.456
Base-Backbone interact. energy: -0.959
local terms energy: -156.319165
where:
bonds (distance) C4'-P energy: -29.412
bonds (distance) P-C4' energy: -34.033
flat angles C4'-P-C4' energy: -34.483
flat angles P-C4'-P energy: -22.792
tors. eta vs tors. theta energy: -35.599
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: 4, replica: 10
=====================================
Write number: 439
Temperature: 1.050000
Total energy: -483.000849 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.000849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.315507 (E_RNA)
where:
Base-Base interactions energy: -351.299
where: short stacking energy: -145.938
Base-Backbone interact. energy: -0.643
local terms energy: -143.845526
where:
bonds (distance) C4'-P energy: -26.213
bonds (distance) P-C4' energy: -34.652
flat angles C4'-P-C4' energy: -31.483
flat angles P-C4'-P energy: -13.186
tors. eta vs tors. theta energy: -38.311
Dist. restrs. and SS energy: 11.315 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.472 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 439
Temperature: 1.100000
Total energy: -407.384380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -407.384380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.877575 (E_RNA)
where:
Base-Base interactions energy: -263.379
where: short stacking energy: -110.047
Base-Backbone interact. energy: -0.750
local terms energy: -151.748598
where:
bonds (distance) C4'-P energy: -35.821
bonds (distance) P-C4' energy: -29.026
flat angles C4'-P-C4' energy: -30.989
flat angles P-C4'-P energy: -23.134
tors. eta vs tors. theta energy: -32.779
Dist. restrs. and SS energy: 8.493 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 439
Temperature: 1.150000
Total energy: -314.679477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -314.679477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.408586 (E_RNA)
where:
Base-Base interactions energy: -200.160
where: short stacking energy: -96.192
Base-Backbone interact. energy: 0.573
local terms energy: -127.821928
where:
bonds (distance) C4'-P energy: -31.642
bonds (distance) P-C4' energy: -27.476
flat angles C4'-P-C4' energy: -32.357
flat angles P-C4'-P energy: -22.133
tors. eta vs tors. theta energy: -14.214
Dist. restrs. and SS energy: 12.729 (S_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: 439
Temperature: 1.200000
Total energy: -244.794632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.794632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -261.032920 (E_RNA)
where:
Base-Base interactions energy: -149.933
where: short stacking energy: -68.305
Base-Backbone interact. energy: -2.287
local terms energy: -108.812909
where:
bonds (distance) C4'-P energy: -24.233
bonds (distance) P-C4' energy: -30.857
flat angles C4'-P-C4' energy: -28.529
flat angles P-C4'-P energy: -19.855
tors. eta vs tors. theta energy: -5.339
Dist. restrs. and SS energy: 16.238 (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: 7
=====================================
Write number: 439
Temperature: 1.250000
Total energy: -266.945530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -266.945530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -278.160933 (E_RNA)
where:
Base-Base interactions energy: -145.936
where: short stacking energy: -70.413
Base-Backbone interact. energy: -0.688
local terms energy: -131.537233
where:
bonds (distance) C4'-P energy: -26.977
bonds (distance) P-C4' energy: -37.054
flat angles C4'-P-C4' energy: -34.307
flat angles P-C4'-P energy: -13.066
tors. eta vs tors. theta energy: -20.133
Dist. restrs. and SS energy: 11.215 (S_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: 439
Temperature: 1.300000
Total energy: -176.126980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.126980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.837635 (E_RNA)
where:
Base-Base interactions energy: -84.444
where: short stacking energy: -38.075
Base-Backbone interact. energy: -0.519
local terms energy: -104.874396
where:
bonds (distance) C4'-P energy: -31.523
bonds (distance) P-C4' energy: -27.478
flat angles C4'-P-C4' energy: -25.649
flat angles P-C4'-P energy: -19.185
tors. eta vs tors. theta energy: -1.040
Dist. restrs. and SS energy: 13.711 (S_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: -155.274282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.274282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.259993 (E_RNA)
where:
Base-Base interactions energy: -78.361
where: short stacking energy: -41.094
Base-Backbone interact. energy: 2.080
local terms energy: -87.979465
where:
bonds (distance) C4'-P energy: -30.393
bonds (distance) P-C4' energy: -24.841
flat angles C4'-P-C4' energy: -18.791
flat angles P-C4'-P energy: -13.600
tors. eta vs tors. theta energy: -0.355
Dist. restrs. and SS energy: 8.986 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 440
Temperature: 0.900000
Total energy: -534.453892 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.453892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.931799 (E_RNA)
where:
Base-Base interactions energy: -383.173
where: short stacking energy: -134.363
Base-Backbone interact. energy: -2.090
local terms energy: -163.669016
where:
bonds (distance) C4'-P energy: -30.141
bonds (distance) P-C4' energy: -35.857
flat angles C4'-P-C4' energy: -26.473
flat angles P-C4'-P energy: -29.861
tors. eta vs tors. theta energy: -41.338
Dist. restrs. and SS energy: 14.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 440
Temperature: 0.950000
Total energy: -504.246077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.246077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.671511 (E_RNA)
where:
Base-Base interactions energy: -344.982
where: short stacking energy: -135.844
Base-Backbone interact. energy: -0.807
local terms energy: -171.882718
where:
bonds (distance) C4'-P energy: -36.964
bonds (distance) P-C4' energy: -39.577
flat angles C4'-P-C4' energy: -33.245
flat angles P-C4'-P energy: -23.503
tors. eta vs tors. theta energy: -38.593
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: 3, replica: 10
=====================================
Write number: 440
Temperature: 1.000000
Total energy: -485.957666 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.957666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.946467 (E_RNA)
where:
Base-Base interactions energy: -335.108
where: short stacking energy: -128.311
Base-Backbone interact. energy: -1.223
local terms energy: -161.615318
where:
bonds (distance) C4'-P energy: -36.434
bonds (distance) P-C4' energy: -35.931
flat angles C4'-P-C4' energy: -33.705
flat angles P-C4'-P energy: -21.070
tors. eta vs tors. theta energy: -34.475
Dist. restrs. and SS energy: 11.989 (S_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: 440
Temperature: 1.050000
Total energy: -467.689805 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.689805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.619425 (E_RNA)
where:
Base-Base interactions energy: -330.421
where: short stacking energy: -134.667
Base-Backbone interact. energy: 1.060
local terms energy: -151.258604
where:
bonds (distance) C4'-P energy: -21.164
bonds (distance) P-C4' energy: -37.568
flat angles C4'-P-C4' energy: -29.761
flat angles P-C4'-P energy: -23.478
tors. eta vs tors. theta energy: -39.287
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: 5, replica: 3
=====================================
Write number: 440
Temperature: 1.100000
Total energy: -403.204105 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -403.204105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -415.206993 (E_RNA)
where:
Base-Base interactions energy: -271.632
where: short stacking energy: -103.869
Base-Backbone interact. energy: -1.041
local terms energy: -143.788012
where:
bonds (distance) C4'-P energy: -24.665
bonds (distance) P-C4' energy: -30.881
flat angles C4'-P-C4' energy: -32.986
flat angles P-C4'-P energy: -23.257
tors. eta vs tors. theta energy: -32.000
Dist. restrs. and SS energy: 12.003 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.254 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 440
Temperature: 1.150000
Total energy: -304.135964 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.135964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.007647 (E_RNA)
where:
Base-Base interactions energy: -202.975
where: short stacking energy: -97.749
Base-Backbone interact. energy: -0.238
local terms energy: -120.794884
where:
bonds (distance) C4'-P energy: -27.686
bonds (distance) P-C4' energy: -30.042
flat angles C4'-P-C4' energy: -28.464
flat angles P-C4'-P energy: -15.506
tors. eta vs tors. theta energy: -19.096
Dist. restrs. and SS energy: 19.872 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 440
Temperature: 1.200000
Total energy: -320.180073 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.180073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -333.033613 (E_RNA)
where:
Base-Base interactions energy: -208.384
where: short stacking energy: -74.191
Base-Backbone interact. energy: -1.196
local terms energy: -123.453999
where:
bonds (distance) C4'-P energy: -31.270
bonds (distance) P-C4' energy: -26.630
flat angles C4'-P-C4' energy: -26.482
flat angles P-C4'-P energy: -18.862
tors. eta vs tors. theta energy: -20.211
Dist. restrs. and SS energy: 12.854 (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: 8
=====================================
Write number: 440
Temperature: 1.250000
Total energy: -230.455704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -230.455704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.537843 (E_RNA)
where:
Base-Base interactions energy: -142.807
where: short stacking energy: -70.094
Base-Backbone interact. energy: -0.445
local terms energy: -106.286219
where:
bonds (distance) C4'-P energy: -24.765
bonds (distance) P-C4' energy: -34.911
flat angles C4'-P-C4' energy: -24.097
flat angles P-C4'-P energy: -15.344
tors. eta vs tors. theta energy: -7.169
Dist. restrs. and SS energy: 19.082 (S_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: 440
Temperature: 1.300000
Total energy: -222.011327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.011327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -235.308785 (E_RNA)
where:
Base-Base interactions energy: -138.092
where: short stacking energy: -66.218
Base-Backbone interact. energy: -0.792
local terms energy: -96.424646
where:
bonds (distance) C4'-P energy: -28.016
bonds (distance) P-C4' energy: -18.953
flat angles C4'-P-C4' energy: -28.664
flat angles P-C4'-P energy: -8.402
tors. eta vs tors. theta energy: -12.391
Dist. restrs. and SS energy: 13.297 (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: 5
=====================================
Write number: 440
Temperature: 1.350000
Total energy: -155.680856 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.680856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.971056 (E_RNA)
where:
Base-Base interactions energy: -72.300
where: short stacking energy: -44.745
Base-Backbone interact. energy: -1.951
local terms energy: -101.719932
where:
bonds (distance) C4'-P energy: -23.106
bonds (distance) P-C4' energy: -30.962
flat angles C4'-P-C4' energy: -31.697
flat angles P-C4'-P energy: -14.656
tors. eta vs tors. theta energy: -1.299
Dist. restrs. and SS energy: 20.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 441
Temperature: 0.900000
Total energy: -538.479133 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.479133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.409061 (E_RNA)
where:
Base-Base interactions energy: -387.294
where: short stacking energy: -149.251
Base-Backbone interact. energy: -4.068
local terms energy: -160.047228
where:
bonds (distance) C4'-P energy: -36.758
bonds (distance) P-C4' energy: -21.418
flat angles C4'-P-C4' energy: -33.159
flat angles P-C4'-P energy: -24.622
tors. eta vs tors. theta energy: -44.091
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: 10
=====================================
Write number: 441
Temperature: 0.950000
Total energy: -483.260657 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.260657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.221285 (E_RNA)
where:
Base-Base interactions energy: -337.089
where: short stacking energy: -122.453
Base-Backbone interact. energy: -2.079
local terms energy: -160.052646
where:
bonds (distance) C4'-P energy: -36.603
bonds (distance) P-C4' energy: -35.904
flat angles C4'-P-C4' energy: -36.025
flat angles P-C4'-P energy: -21.757
tors. eta vs tors. theta energy: -29.764
Dist. restrs. and SS energy: 15.961 (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: 441
Temperature: 1.000000
Total energy: -496.789825 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.789825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -509.505917 (E_RNA)
where:
Base-Base interactions energy: -354.825
where: short stacking energy: -137.675
Base-Backbone interact. energy: -0.384
local terms energy: -154.297553
where:
bonds (distance) C4'-P energy: -27.077
bonds (distance) P-C4' energy: -32.076
flat angles C4'-P-C4' energy: -32.651
flat angles P-C4'-P energy: -21.226
tors. eta vs tors. theta energy: -41.267
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: 4, replica: 3
=====================================
Write number: 441
Temperature: 1.050000
Total energy: -428.520628 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -428.520628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -445.318469 (E_RNA)
where:
Base-Base interactions energy: -294.766
where: short stacking energy: -120.175
Base-Backbone interact. energy: 0.282
local terms energy: -151.873705
where:
bonds (distance) C4'-P energy: -23.994
bonds (distance) P-C4' energy: -24.126
flat angles C4'-P-C4' energy: -37.917
flat angles P-C4'-P energy: -25.670
tors. eta vs tors. theta energy: -40.168
Dist. restrs. and SS energy: 16.798 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.040 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 441
Temperature: 1.100000
Total energy: -457.974839 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.974839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.808018 (E_RNA)
where:
Base-Base interactions energy: -329.169
where: short stacking energy: -123.513
Base-Backbone interact. energy: 0.764
local terms energy: -144.402850
where:
bonds (distance) C4'-P energy: -22.410
bonds (distance) P-C4' energy: -35.906
flat angles C4'-P-C4' energy: -36.434
flat angles P-C4'-P energy: -16.371
tors. eta vs tors. theta energy: -33.282
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: 6, replica: 7
=====================================
Write number: 441
Temperature: 1.150000
Total energy: -315.533561 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.533561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.454032 (E_RNA)
where:
Base-Base interactions energy: -175.011
where: short stacking energy: -79.759
Base-Backbone interact. energy: -1.227
local terms energy: -144.216403
where:
bonds (distance) C4'-P energy: -31.043
bonds (distance) P-C4' energy: -34.800
flat angles C4'-P-C4' energy: -35.840
flat angles P-C4'-P energy: -24.445
tors. eta vs tors. theta energy: -18.088
Dist. restrs. and SS energy: 4.920 (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: 2
=====================================
Write number: 441
Temperature: 1.200000
Total energy: -291.334089 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.334089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -304.812071 (E_RNA)
where:
Base-Base interactions energy: -191.090
where: short stacking energy: -74.724
Base-Backbone interact. energy: -1.001
local terms energy: -112.721839
where:
bonds (distance) C4'-P energy: -30.492
bonds (distance) P-C4' energy: -27.884
flat angles C4'-P-C4' energy: -27.600
flat angles P-C4'-P energy: -10.482
tors. eta vs tors. theta energy: -16.264
Dist. restrs. and SS energy: 13.478 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 441
Temperature: 1.250000
Total energy: -218.064128 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -218.064128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -229.876620 (E_RNA)
where:
Base-Base interactions energy: -127.336
where: short stacking energy: -58.977
Base-Backbone interact. energy: -1.548
local terms energy: -100.992331
where:
bonds (distance) C4'-P energy: -27.005
bonds (distance) P-C4' energy: -17.592
flat angles C4'-P-C4' energy: -35.898
flat angles P-C4'-P energy: -14.542
tors. eta vs tors. theta energy: -5.955
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: 9, replica: 6
=====================================
Write number: 441
Temperature: 1.300000
Total energy: -139.891222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.891222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.463278 (E_RNA)
where:
Base-Base interactions energy: -52.550
where: short stacking energy: -44.348
Base-Backbone interact. energy: -1.305
local terms energy: -97.653867
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -26.968
flat angles P-C4'-P energy: -8.714
tors. eta vs tors. theta energy: -3.559
Dist. restrs. and SS energy: 11.572 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 441
Temperature: 1.350000
Total energy: -133.712012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.712012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.069340 (E_RNA)
where:
Base-Base interactions energy: -59.495
where: short stacking energy: -40.743
Base-Backbone interact. energy: -0.705
local terms energy: -89.869191
where:
bonds (distance) C4'-P energy: -27.694
bonds (distance) P-C4' energy: -28.050
flat angles C4'-P-C4' energy: -26.514
flat angles P-C4'-P energy: -15.932
tors. eta vs tors. theta energy: 8.321
Dist. restrs. and SS energy: 16.357 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 442
Temperature: 0.900000
Total energy: -514.237608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.237608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.523751 (E_RNA)
where:
Base-Base interactions energy: -359.432
where: short stacking energy: -148.283
Base-Backbone interact. energy: -1.105
local terms energy: -168.985889
where:
bonds (distance) C4'-P energy: -36.585
bonds (distance) P-C4' energy: -25.380
flat angles C4'-P-C4' energy: -36.175
flat angles P-C4'-P energy: -27.606
tors. eta vs tors. theta energy: -43.241
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: 2, replica: 4
=====================================
Write number: 442
Temperature: 0.950000
Total energy: -525.123576 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -525.123576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.991228 (E_RNA)
where:
Base-Base interactions energy: -370.921
where: short stacking energy: -130.813
Base-Backbone interact. energy: -1.581
local terms energy: -163.489584
where:
bonds (distance) C4'-P energy: -27.626
bonds (distance) P-C4' energy: -35.454
flat angles C4'-P-C4' energy: -35.141
flat angles P-C4'-P energy: -20.758
tors. eta vs tors. theta energy: -44.510
Dist. restrs. and SS energy: 10.868 (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: 1
=====================================
Write number: 442
Temperature: 1.000000
Total energy: -506.131126 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.131126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.000221 (E_RNA)
where:
Base-Base interactions energy: -360.874
where: short stacking energy: -134.637
Base-Backbone interact. energy: -1.452
local terms energy: -156.673911
where:
bonds (distance) C4'-P energy: -23.653
bonds (distance) P-C4' energy: -33.542
flat angles C4'-P-C4' energy: -33.095
flat angles P-C4'-P energy: -26.227
tors. eta vs tors. theta energy: -40.157
Dist. restrs. and SS energy: 12.869 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 442
Temperature: 1.050000
Total energy: -454.082689 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.082689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.984673 (E_RNA)
where:
Base-Base interactions energy: -310.373
where: short stacking energy: -120.393
Base-Backbone interact. energy: 0.208
local terms energy: -151.242885
where:
bonds (distance) C4'-P energy: -24.743
bonds (distance) P-C4' energy: -32.693
flat angles C4'-P-C4' energy: -35.041
flat angles P-C4'-P energy: -22.838
tors. eta vs tors. theta energy: -35.928
Dist. restrs. and SS energy: 6.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.423 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 442
Temperature: 1.100000
Total energy: -447.475543 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.475543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -458.653459 (E_RNA)
where:
Base-Base interactions energy: -301.900
where: short stacking energy: -125.600
Base-Backbone interact. energy: -0.613
local terms energy: -156.140030
where:
bonds (distance) C4'-P energy: -35.192
bonds (distance) P-C4' energy: -34.973
flat angles C4'-P-C4' energy: -25.259
flat angles P-C4'-P energy: -24.851
tors. eta vs tors. theta energy: -35.865
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: 6, replica: 7
=====================================
Write number: 442
Temperature: 1.150000
Total energy: -297.839239 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.839239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -307.559570 (E_RNA)
where:
Base-Base interactions energy: -193.080
where: short stacking energy: -85.257
Base-Backbone interact. energy: -0.569
local terms energy: -113.909673
where:
bonds (distance) C4'-P energy: -32.180
bonds (distance) P-C4' energy: -31.347
flat angles C4'-P-C4' energy: -23.068
flat angles P-C4'-P energy: -15.564
tors. eta vs tors. theta energy: -11.751
Dist. restrs. and SS energy: 9.720 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 442
Temperature: 1.200000
Total energy: -313.127767 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -313.127767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.728201 (E_RNA)
where:
Base-Base interactions energy: -201.977
where: short stacking energy: -76.730
Base-Backbone interact. energy: -1.393
local terms energy: -122.357506
where:
bonds (distance) C4'-P energy: -28.249
bonds (distance) P-C4' energy: -31.008
flat angles C4'-P-C4' energy: -36.644
flat angles P-C4'-P energy: -11.685
tors. eta vs tors. theta energy: -14.771
Dist. restrs. and SS energy: 12.600 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 442
Temperature: 1.250000
Total energy: -169.301588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -169.301588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.268203 (E_RNA)
where:
Base-Base interactions energy: -71.849
where: short stacking energy: -39.102
Base-Backbone interact. energy: -0.490
local terms energy: -113.928693
where:
bonds (distance) C4'-P energy: -32.722
bonds (distance) P-C4' energy: -31.830
flat angles C4'-P-C4' energy: -37.043
flat angles P-C4'-P energy: -14.469
tors. eta vs tors. theta energy: 2.136
Dist. restrs. and SS energy: 16.967 (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: 5
=====================================
Write number: 442
Temperature: 1.300000
Total energy: -162.242946 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.242946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.478029 (E_RNA)
where:
Base-Base interactions energy: -65.435
where: short stacking energy: -53.085
Base-Backbone interact. energy: -0.828
local terms energy: -105.215130
where:
bonds (distance) C4'-P energy: -29.900
bonds (distance) P-C4' energy: -32.515
flat angles C4'-P-C4' energy: -21.119
flat angles P-C4'-P energy: -15.359
tors. eta vs tors. theta energy: -6.322
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: 10, replica: 6
=====================================
Write number: 442
Temperature: 1.350000
Total energy: -154.146138 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.146138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.537144 (E_RNA)
where:
Base-Base interactions energy: -77.298
where: short stacking energy: -63.695
Base-Backbone interact. energy: 1.666
local terms energy: -95.904769
where:
bonds (distance) C4'-P energy: -33.868
bonds (distance) P-C4' energy: -22.466
flat angles C4'-P-C4' energy: -25.918
flat angles P-C4'-P energy: -11.500
tors. eta vs tors. theta energy: -2.153
Dist. restrs. and SS energy: 17.391 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 443
Temperature: 0.900000
Total energy: -505.027511 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.027511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.397606 (E_RNA)
where:
Base-Base interactions energy: -365.641
where: short stacking energy: -144.621
Base-Backbone interact. energy: 0.155
local terms energy: -157.911696
where:
bonds (distance) C4'-P energy: -34.385
bonds (distance) P-C4' energy: -27.203
flat angles C4'-P-C4' energy: -36.321
flat angles P-C4'-P energy: -18.422
tors. eta vs tors. theta energy: -41.580
Dist. restrs. and SS energy: 18.370 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 443
Temperature: 0.950000
Total energy: -520.312854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.312854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.389153 (E_RNA)
where:
Base-Base interactions energy: -371.569
where: short stacking energy: -146.607
Base-Backbone interact. energy: -0.644
local terms energy: -159.176299
where:
bonds (distance) C4'-P energy: -27.026
bonds (distance) P-C4' energy: -26.252
flat angles C4'-P-C4' energy: -35.964
flat angles P-C4'-P energy: -23.535
tors. eta vs tors. theta energy: -46.399
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: 3, replica: 1
=====================================
Write number: 443
Temperature: 1.000000
Total energy: -473.399322 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.399322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.497445 (E_RNA)
where:
Base-Base interactions energy: -329.504
where: short stacking energy: -146.421
Base-Backbone interact. energy: -1.922
local terms energy: -154.071846
where:
bonds (distance) C4'-P energy: -32.803
bonds (distance) P-C4' energy: -30.827
flat angles C4'-P-C4' energy: -32.130
flat angles P-C4'-P energy: -20.612
tors. eta vs tors. theta energy: -37.699
Dist. restrs. and SS energy: 12.098 (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: 9
=====================================
Write number: 443
Temperature: 1.050000
Total energy: -492.744691 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.744691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.929873 (E_RNA)
where:
Base-Base interactions energy: -345.309
where: short stacking energy: -138.205
Base-Backbone interact. energy: -0.812
local terms energy: -161.809449
where:
bonds (distance) C4'-P energy: -25.186
bonds (distance) P-C4' energy: -30.058
flat angles C4'-P-C4' energy: -38.876
flat angles P-C4'-P energy: -23.015
tors. eta vs tors. theta energy: -44.675
Dist. restrs. and SS energy: 15.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 443
Temperature: 1.100000
Total energy: -443.943054 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -443.943054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -451.722959 (E_RNA)
where:
Base-Base interactions energy: -296.567
where: short stacking energy: -123.716
Base-Backbone interact. energy: -0.995
local terms energy: -154.160877
where:
bonds (distance) C4'-P energy: -29.678
bonds (distance) P-C4' energy: -34.862
flat angles C4'-P-C4' energy: -32.674
flat angles P-C4'-P energy: -20.316
tors. eta vs tors. theta energy: -36.631
Dist. restrs. and SS energy: 7.780 (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: 2
=====================================
Write number: 443
Temperature: 1.150000
Total energy: -317.743568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.743568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.825265 (E_RNA)
where:
Base-Base interactions energy: -210.150
where: short stacking energy: -91.186
Base-Backbone interact. energy: -0.331
local terms energy: -122.343990
where:
bonds (distance) C4'-P energy: -26.519
bonds (distance) P-C4' energy: -32.624
flat angles C4'-P-C4' energy: -24.421
flat angles P-C4'-P energy: -16.760
tors. eta vs tors. theta energy: -22.021
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: 7, replica: 7
=====================================
Write number: 443
Temperature: 1.200000
Total energy: -285.629349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -285.629349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -295.597648 (E_RNA)
where:
Base-Base interactions energy: -173.085
where: short stacking energy: -86.295
Base-Backbone interact. energy: -1.087
local terms energy: -121.425835
where:
bonds (distance) C4'-P energy: -24.600
bonds (distance) P-C4' energy: -33.546
flat angles C4'-P-C4' energy: -29.242
flat angles P-C4'-P energy: -23.523
tors. eta vs tors. theta energy: -10.515
Dist. restrs. and SS energy: 9.968 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 443
Temperature: 1.250000
Total energy: -194.501220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -194.501220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -206.578826 (E_RNA)
where:
Base-Base interactions energy: -100.333
where: short stacking energy: -57.347
Base-Backbone interact. energy: -0.844
local terms energy: -105.402206
where:
bonds (distance) C4'-P energy: -23.211
bonds (distance) P-C4' energy: -33.637
flat angles C4'-P-C4' energy: -27.788
flat angles P-C4'-P energy: -12.107
tors. eta vs tors. theta energy: -8.659
Dist. restrs. and SS energy: 12.078 (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: 5
=====================================
Write number: 443
Temperature: 1.300000
Total energy: -167.169877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.169877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.129003 (E_RNA)
where:
Base-Base interactions energy: -79.815
where: short stacking energy: -66.412
Base-Backbone interact. energy: -1.105
local terms energy: -101.208850
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -25.825
flat angles C4'-P-C4' energy: -22.312
flat angles P-C4'-P energy: -10.524
tors. eta vs tors. theta energy: -13.280
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: 10, replica: 6
=====================================
Write number: 443
Temperature: 1.350000
Total energy: -189.189193 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.189193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.263323 (E_RNA)
where:
Base-Base interactions energy: -110.340
where: short stacking energy: -69.869
Base-Backbone interact. energy: -0.592
local terms energy: -93.617500
where:
bonds (distance) C4'-P energy: -30.194
bonds (distance) P-C4' energy: -27.089
flat angles C4'-P-C4' energy: -22.862
flat angles P-C4'-P energy: -3.289
tors. eta vs tors. theta energy: -10.184
Dist. restrs. and SS energy: 12.074 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.286 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 444
Temperature: 0.900000
Total energy: -514.749972 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.749972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.712427 (E_RNA)
where:
Base-Base interactions energy: -355.352
where: short stacking energy: -145.918
Base-Backbone interact. energy: -3.247
local terms energy: -172.113536
where:
bonds (distance) C4'-P energy: -33.077
bonds (distance) P-C4' energy: -27.329
flat angles C4'-P-C4' energy: -36.667
flat angles P-C4'-P energy: -26.754
tors. eta vs tors. theta energy: -48.287
Dist. restrs. and SS energy: 15.962 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 444
Temperature: 0.950000
Total energy: -529.196224 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.196224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.119645 (E_RNA)
where:
Base-Base interactions energy: -389.394
where: short stacking energy: -145.424
Base-Backbone interact. energy: -1.914
local terms energy: -152.811649
where:
bonds (distance) C4'-P energy: -23.242
bonds (distance) P-C4' energy: -28.015
flat angles C4'-P-C4' energy: -29.078
flat angles P-C4'-P energy: -27.241
tors. eta vs tors. theta energy: -45.235
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: 3, replica: 9
=====================================
Write number: 444
Temperature: 1.000000
Total energy: -495.705108 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.705108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.083096 (E_RNA)
where:
Base-Base interactions energy: -350.664
where: short stacking energy: -145.728
Base-Backbone interact. energy: -1.178
local terms energy: -159.241861
where:
bonds (distance) C4'-P energy: -31.626
bonds (distance) P-C4' energy: -29.139
flat angles C4'-P-C4' energy: -33.629
flat angles P-C4'-P energy: -20.568
tors. eta vs tors. theta energy: -44.281
Dist. restrs. and SS energy: 15.378 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 444
Temperature: 1.050000
Total energy: -506.633766 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.633766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.473354 (E_RNA)
where:
Base-Base interactions energy: -357.898
where: short stacking energy: -149.921
Base-Backbone interact. energy: -1.158
local terms energy: -159.418306
where:
bonds (distance) C4'-P energy: -28.701
bonds (distance) P-C4' energy: -36.158
flat angles C4'-P-C4' energy: -38.335
flat angles P-C4'-P energy: -14.525
tors. eta vs tors. theta energy: -41.699
Dist. restrs. and SS energy: 11.840 (S_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: 444
Temperature: 1.100000
Total energy: -426.028050 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.028050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.258774 (E_RNA)
where:
Base-Base interactions energy: -277.435
where: short stacking energy: -107.161
Base-Backbone interact. energy: -0.310
local terms energy: -157.920660
where:
bonds (distance) C4'-P energy: -34.561
bonds (distance) P-C4' energy: -38.382
flat angles C4'-P-C4' energy: -37.321
flat angles P-C4'-P energy: -16.594
tors. eta vs tors. theta energy: -31.062
Dist. restrs. and SS energy: 9.231 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 444
Temperature: 1.150000
Total energy: -306.229144 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.229144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.385214 (E_RNA)
where:
Base-Base interactions energy: -181.887
where: short stacking energy: -82.888
Base-Backbone interact. energy: 0.232
local terms energy: -134.730375
where:
bonds (distance) C4'-P energy: -22.730
bonds (distance) P-C4' energy: -37.248
flat angles C4'-P-C4' energy: -30.994
flat angles P-C4'-P energy: -20.113
tors. eta vs tors. theta energy: -23.646
Dist. restrs. and SS energy: 10.156 (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: 7
=====================================
Write number: 444
Temperature: 1.200000
Total energy: -276.862792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.862792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.377565 (E_RNA)
where:
Base-Base interactions energy: -169.199
where: short stacking energy: -71.859
Base-Backbone interact. energy: -0.701
local terms energy: -121.476743
where:
bonds (distance) C4'-P energy: -30.982
bonds (distance) P-C4' energy: -22.351
flat angles C4'-P-C4' energy: -27.769
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -16.451
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: 8, replica: 8
=====================================
Write number: 444
Temperature: 1.250000
Total energy: -171.469134 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.469134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -188.601359 (E_RNA)
where:
Base-Base interactions energy: -91.128
where: short stacking energy: -54.400
Base-Backbone interact. energy: -0.346
local terms energy: -97.127088
where:
bonds (distance) C4'-P energy: -21.548
bonds (distance) P-C4' energy: -25.744
flat angles C4'-P-C4' energy: -25.832
flat angles P-C4'-P energy: -15.510
tors. eta vs tors. theta energy: -8.493
Dist. restrs. and SS energy: 17.132 (S_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: 444
Temperature: 1.300000
Total energy: -176.747927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.747927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.377832 (E_RNA)
where:
Base-Base interactions energy: -103.559
where: short stacking energy: -42.510
Base-Backbone interact. energy: -1.318
local terms energy: -87.501481
where:
bonds (distance) C4'-P energy: -22.965
bonds (distance) P-C4' energy: -26.327
flat angles C4'-P-C4' energy: -20.323
flat angles P-C4'-P energy: -15.886
tors. eta vs tors. theta energy: -2.002
Dist. restrs. and SS energy: 15.630 (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: 444
Temperature: 1.350000
Total energy: -148.538894 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.538894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.829739 (E_RNA)
where:
Base-Base interactions energy: -53.528
where: short stacking energy: -33.306
Base-Backbone interact. energy: -0.563
local terms energy: -104.882133
where:
bonds (distance) C4'-P energy: -27.225
bonds (distance) P-C4' energy: -36.002
flat angles C4'-P-C4' energy: -23.782
flat angles P-C4'-P energy: -18.933
tors. eta vs tors. theta energy: 1.059
Dist. restrs. and SS energy: 10.291 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 445
Temperature: 0.900000
Total energy: -526.563321 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.563321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.476847 (E_RNA)
where:
Base-Base interactions energy: -373.939
where: short stacking energy: -144.997
Base-Backbone interact. energy: -0.830
local terms energy: -165.708395
where:
bonds (distance) C4'-P energy: -30.818
bonds (distance) P-C4' energy: -31.733
flat angles C4'-P-C4' energy: -36.291
flat angles P-C4'-P energy: -29.371
tors. eta vs tors. theta energy: -37.496
Dist. restrs. and SS energy: 13.914 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 445
Temperature: 0.950000
Total energy: -518.979950 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.979950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -532.528454 (E_RNA)
where:
Base-Base interactions energy: -370.417
where: short stacking energy: -157.025
Base-Backbone interact. energy: -3.245
local terms energy: -158.866242
where:
bonds (distance) C4'-P energy: -26.371
bonds (distance) P-C4' energy: -27.999
flat angles C4'-P-C4' energy: -35.490
flat angles P-C4'-P energy: -24.181
tors. eta vs tors. theta energy: -44.826
Dist. restrs. and SS energy: 13.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 445
Temperature: 1.000000
Total energy: -486.959864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.959864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.999011 (E_RNA)
where:
Base-Base interactions energy: -341.532
where: short stacking energy: -137.480
Base-Backbone interact. energy: 2.777
local terms energy: -164.244386
where:
bonds (distance) C4'-P energy: -35.333
bonds (distance) P-C4' energy: -32.807
flat angles C4'-P-C4' energy: -32.005
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -41.537
Dist. restrs. and SS energy: 16.039 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 445
Temperature: 1.050000
Total energy: -430.378986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.378986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -438.302355 (E_RNA)
where:
Base-Base interactions energy: -275.876
where: short stacking energy: -114.277
Base-Backbone interact. energy: 2.016
local terms energy: -164.701696
where:
bonds (distance) C4'-P energy: -33.751
bonds (distance) P-C4' energy: -37.145
flat angles C4'-P-C4' energy: -30.012
flat angles P-C4'-P energy: -23.970
tors. eta vs tors. theta energy: -39.823
Dist. restrs. and SS energy: 7.923 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 445
Temperature: 1.100000
Total energy: -467.068332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.068332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.641859 (E_RNA)
where:
Base-Base interactions energy: -325.335
where: short stacking energy: -132.094
Base-Backbone interact. energy: -0.475
local terms energy: -152.831740
where:
bonds (distance) C4'-P energy: -24.661
bonds (distance) P-C4' energy: -31.407
flat angles C4'-P-C4' energy: -34.265
flat angles P-C4'-P energy: -20.965
tors. eta vs tors. theta energy: -41.533
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: 6, replica: 7
=====================================
Write number: 445
Temperature: 1.150000
Total energy: -298.712979 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -298.712979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.336815 (E_RNA)
where:
Base-Base interactions energy: -188.367
where: short stacking energy: -93.604
Base-Backbone interact. energy: -0.165
local terms energy: -119.804675
where:
bonds (distance) C4'-P energy: -29.479
bonds (distance) P-C4' energy: -24.377
flat angles C4'-P-C4' energy: -30.485
flat angles P-C4'-P energy: -11.385
tors. eta vs tors. theta energy: -24.079
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: 7, replica: 2
=====================================
Write number: 445
Temperature: 1.200000
Total energy: -306.924232 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -306.924232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.163106 (E_RNA)
where:
Base-Base interactions energy: -207.237
where: short stacking energy: -78.610
Base-Backbone interact. energy: -0.537
local terms energy: -113.388764
where:
bonds (distance) C4'-P energy: -25.514
bonds (distance) P-C4' energy: -29.428
flat angles C4'-P-C4' energy: -23.558
flat angles P-C4'-P energy: -16.049
tors. eta vs tors. theta energy: -18.839
Dist. restrs. and SS energy: 14.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 445
Temperature: 1.250000
Total energy: -195.155080 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -195.155080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -213.527214 (E_RNA)
where:
Base-Base interactions energy: -108.667
where: short stacking energy: -60.322
Base-Backbone interact. energy: -1.895
local terms energy: -102.964987
where:
bonds (distance) C4'-P energy: -29.268
bonds (distance) P-C4' energy: -25.027
flat angles C4'-P-C4' energy: -25.000
flat angles P-C4'-P energy: -11.633
tors. eta vs tors. theta energy: -12.037
Dist. restrs. and SS energy: 18.372 (S_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: 445
Temperature: 1.300000
Total energy: -186.835914 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.835914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.929738 (E_RNA)
where:
Base-Base interactions energy: -98.335
where: short stacking energy: -47.707
Base-Backbone interact. energy: -0.662
local terms energy: -104.932293
where:
bonds (distance) C4'-P energy: -25.938
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -27.623
flat angles P-C4'-P energy: -18.498
tors. eta vs tors. theta energy: -1.443
Dist. restrs. and SS energy: 17.094 (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: 6
=====================================
Write number: 445
Temperature: 1.350000
Total energy: -134.397638 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.397638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -142.582597 (E_RNA)
where:
Base-Base interactions energy: -64.017
where: short stacking energy: -30.160
Base-Backbone interact. energy: 3.307
local terms energy: -81.872934
where:
bonds (distance) C4'-P energy: -23.516
bonds (distance) P-C4' energy: -38.456
flat angles C4'-P-C4' energy: -16.934
flat angles P-C4'-P energy: -12.230
tors. eta vs tors. theta energy: 9.262
Dist. restrs. and SS energy: 8.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 446
Temperature: 0.900000
Total energy: -518.710242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -518.710242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -531.178428 (E_RNA)
where:
Base-Base interactions energy: -374.043
where: short stacking energy: -142.065
Base-Backbone interact. energy: -2.138
local terms energy: -154.997524
where:
bonds (distance) C4'-P energy: -31.569
bonds (distance) P-C4' energy: -36.736
flat angles C4'-P-C4' energy: -31.544
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -31.233
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: 4
=====================================
Write number: 446
Temperature: 0.950000
Total energy: -503.479379 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.479379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.727647 (E_RNA)
where:
Base-Base interactions energy: -351.432
where: short stacking energy: -140.257
Base-Backbone interact. energy: 3.330
local terms energy: -169.625063
where:
bonds (distance) C4'-P energy: -31.315
bonds (distance) P-C4' energy: -33.255
flat angles C4'-P-C4' energy: -32.859
flat angles P-C4'-P energy: -27.383
tors. eta vs tors. theta energy: -44.813
Dist. restrs. and SS energy: 14.248 (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: 3
=====================================
Write number: 446
Temperature: 1.000000
Total energy: -440.342896 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.342896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -449.795550 (E_RNA)
where:
Base-Base interactions energy: -302.782
where: short stacking energy: -115.370
Base-Backbone interact. energy: 0.241
local terms energy: -147.759621
where:
bonds (distance) C4'-P energy: -32.828
bonds (distance) P-C4' energy: -29.697
flat angles C4'-P-C4' energy: -32.632
flat angles P-C4'-P energy: -19.041
tors. eta vs tors. theta energy: -33.562
Dist. restrs. and SS energy: 9.453 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.505 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 446
Temperature: 1.050000
Total energy: -472.755281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.755281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.237876 (E_RNA)
where:
Base-Base interactions energy: -340.327
where: short stacking energy: -125.328
Base-Backbone interact. energy: 1.279
local terms energy: -144.189350
where:
bonds (distance) C4'-P energy: -22.976
bonds (distance) P-C4' energy: -30.915
flat angles C4'-P-C4' energy: -33.639
flat angles P-C4'-P energy: -18.300
tors. eta vs tors. theta energy: -38.359
Dist. restrs. and SS energy: 10.483 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 446
Temperature: 1.100000
Total energy: -474.712808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -474.712808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.043030 (E_RNA)
where:
Base-Base interactions energy: -316.828
where: short stacking energy: -127.648
Base-Backbone interact. energy: -0.465
local terms energy: -172.750641
where:
bonds (distance) C4'-P energy: -37.026
bonds (distance) P-C4' energy: -33.091
flat angles C4'-P-C4' energy: -36.780
flat angles P-C4'-P energy: -23.364
tors. eta vs tors. theta energy: -42.489
Dist. restrs. and SS energy: 15.330 (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: 7
=====================================
Write number: 446
Temperature: 1.150000
Total energy: -358.488857 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -358.488857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -367.389622 (E_RNA)
where:
Base-Base interactions energy: -227.638
where: short stacking energy: -92.636
Base-Backbone interact. energy: -0.888
local terms energy: -138.863587
where:
bonds (distance) C4'-P energy: -31.357
bonds (distance) P-C4' energy: -33.750
flat angles C4'-P-C4' energy: -26.205
flat angles P-C4'-P energy: -22.315
tors. eta vs tors. theta energy: -25.236
Dist. restrs. and SS energy: 8.901 (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: 2
=====================================
Write number: 446
Temperature: 1.200000
Total energy: -265.969986 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -265.969986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.943288 (E_RNA)
where:
Base-Base interactions energy: -164.415
where: short stacking energy: -64.379
Base-Backbone interact. energy: -1.418
local terms energy: -119.109886
where:
bonds (distance) C4'-P energy: -22.480
bonds (distance) P-C4' energy: -36.878
flat angles C4'-P-C4' energy: -26.778
flat angles P-C4'-P energy: -22.635
tors. eta vs tors. theta energy: -10.339
Dist. restrs. and SS energy: 18.973 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 446
Temperature: 1.250000
Total energy: -191.712683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.712683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.328093 (E_RNA)
where:
Base-Base interactions energy: -96.130
where: short stacking energy: -51.533
Base-Backbone interact. energy: 0.337
local terms energy: -105.634619
where:
bonds (distance) C4'-P energy: -35.295
bonds (distance) P-C4' energy: -30.167
flat angles C4'-P-C4' energy: -24.715
flat angles P-C4'-P energy: -7.289
tors. eta vs tors. theta energy: -8.168
Dist. restrs. and SS energy: 8.615 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.100 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 446
Temperature: 1.300000
Total energy: -196.792817 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.792817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.084189 (E_RNA)
where:
Base-Base interactions energy: -107.329
where: short stacking energy: -46.911
Base-Backbone interact. energy: 0.867
local terms energy: -100.622466
where:
bonds (distance) C4'-P energy: -32.655
bonds (distance) P-C4' energy: -31.014
flat angles C4'-P-C4' energy: -28.244
flat angles P-C4'-P energy: -9.340
tors. eta vs tors. theta energy: 0.630
Dist. restrs. and SS energy: 10.291 (S_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: -148.126665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.126665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.482036 (E_RNA)
where:
Base-Base interactions energy: -64.278
where: short stacking energy: -39.081
Base-Backbone interact. energy: -1.050
local terms energy: -97.154444
where:
bonds (distance) C4'-P energy: -27.508
bonds (distance) P-C4' energy: -34.911
flat angles C4'-P-C4' energy: -18.809
flat angles P-C4'-P energy: -13.375
tors. eta vs tors. theta energy: -2.552
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)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 447
Temperature: 0.900000
Total energy: -516.048240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.048240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.291896 (E_RNA)
where:
Base-Base interactions energy: -367.528
where: short stacking energy: -136.718
Base-Backbone interact. energy: -1.977
local terms energy: -165.786718
where:
bonds (distance) C4'-P energy: -37.759
bonds (distance) P-C4' energy: -36.558
flat angles C4'-P-C4' energy: -36.574
flat angles P-C4'-P energy: -20.499
tors. eta vs tors. theta energy: -34.397
Dist. restrs. and SS energy: 19.244 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 447
Temperature: 0.950000
Total energy: -460.481995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.481995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.612139 (E_RNA)
where:
Base-Base interactions energy: -326.147
where: short stacking energy: -126.332
Base-Backbone interact. energy: -1.568
local terms energy: -141.897396
where:
bonds (distance) C4'-P energy: -37.601
bonds (distance) P-C4' energy: -24.390
flat angles C4'-P-C4' energy: -27.303
flat angles P-C4'-P energy: -20.662
tors. eta vs tors. theta energy: -31.942
Dist. restrs. and SS energy: 9.130 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 447
Temperature: 1.000000
Total energy: -490.638510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.638510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.460524 (E_RNA)
where:
Base-Base interactions energy: -342.136
where: short stacking energy: -134.316
Base-Backbone interact. energy: -2.902
local terms energy: -157.422632
where:
bonds (distance) C4'-P energy: -25.679
bonds (distance) P-C4' energy: -35.874
flat angles C4'-P-C4' energy: -35.202
flat angles P-C4'-P energy: -18.257
tors. eta vs tors. theta energy: -42.411
Dist. restrs. and SS energy: 11.822 (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: 9
=====================================
Write number: 447
Temperature: 1.050000
Total energy: -477.077931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.077931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -487.464809 (E_RNA)
where:
Base-Base interactions energy: -333.625
where: short stacking energy: -136.223
Base-Backbone interact. energy: 0.554
local terms energy: -154.393933
where:
bonds (distance) C4'-P energy: -28.586
bonds (distance) P-C4' energy: -34.860
flat angles C4'-P-C4' energy: -36.374
flat angles P-C4'-P energy: -23.082
tors. eta vs tors. theta energy: -31.492
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: 5, replica: 1
=====================================
Write number: 447
Temperature: 1.100000
Total energy: -460.417697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.417697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.258835 (E_RNA)
where:
Base-Base interactions energy: -322.675
where: short stacking energy: -137.393
Base-Backbone interact. energy: -1.601
local terms energy: -152.983098
where:
bonds (distance) C4'-P energy: -29.922
bonds (distance) P-C4' energy: -27.307
flat angles C4'-P-C4' energy: -29.568
flat angles P-C4'-P energy: -27.361
tors. eta vs tors. theta energy: -38.825
Dist. restrs. and SS energy: 16.841 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 447
Temperature: 1.150000
Total energy: -316.836085 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -316.836085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.479015 (E_RNA)
where:
Base-Base interactions energy: -199.112
where: short stacking energy: -86.310
Base-Backbone interact. energy: -1.604
local terms energy: -127.763033
where:
bonds (distance) C4'-P energy: -30.679
bonds (distance) P-C4' energy: -34.683
flat angles C4'-P-C4' energy: -33.077
flat angles P-C4'-P energy: -9.428
tors. eta vs tors. theta energy: -19.895
Dist. restrs. and SS energy: 11.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 447
Temperature: 1.200000
Total energy: -235.905975 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -235.905975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.969846 (E_RNA)
where:
Base-Base interactions energy: -140.312
where: short stacking energy: -54.561
Base-Backbone interact. energy: -0.980
local terms energy: -108.677810
where:
bonds (distance) C4'-P energy: -30.083
bonds (distance) P-C4' energy: -26.298
flat angles C4'-P-C4' energy: -24.621
flat angles P-C4'-P energy: -22.219
tors. eta vs tors. theta energy: -5.457
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: 8, replica: 5
=====================================
Write number: 447
Temperature: 1.250000
Total energy: -224.465491 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.465491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -237.838509 (E_RNA)
where:
Base-Base interactions energy: -113.831
where: short stacking energy: -68.599
Base-Backbone interact. energy: -0.446
local terms energy: -124.582221
where:
bonds (distance) C4'-P energy: -30.170
bonds (distance) P-C4' energy: -26.388
flat angles C4'-P-C4' energy: -35.379
flat angles P-C4'-P energy: -16.587
tors. eta vs tors. theta energy: -16.058
Dist. restrs. and SS energy: 13.373 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.021 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 447
Temperature: 1.300000
Total energy: -167.039893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.039893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.816340 (E_RNA)
where:
Base-Base interactions energy: -95.136
where: short stacking energy: -50.546
Base-Backbone interact. energy: -0.871
local terms energy: -91.809297
where:
bonds (distance) C4'-P energy: -28.903
bonds (distance) P-C4' energy: -31.307
flat angles C4'-P-C4' energy: -19.241
flat angles P-C4'-P energy: -13.980
tors. eta vs tors. theta energy: 1.622
Dist. restrs. and SS energy: 20.776 (S_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: -140.966159 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.966159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -152.552364 (E_RNA)
where:
Base-Base interactions energy: -55.000
where: short stacking energy: -49.640
Base-Backbone interact. energy: -1.159
local terms energy: -96.393003
where:
bonds (distance) C4'-P energy: -28.100
bonds (distance) P-C4' energy: -24.179
flat angles C4'-P-C4' energy: -22.781
flat angles P-C4'-P energy: -21.450
tors. eta vs tors. theta energy: 0.117
Dist. restrs. and SS energy: 11.586 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 448
Temperature: 0.900000
Total energy: -508.606917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.606917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.996365 (E_RNA)
where:
Base-Base interactions energy: -359.615
where: short stacking energy: -146.281
Base-Backbone interact. energy: -0.166
local terms energy: -169.215076
where:
bonds (distance) C4'-P energy: -33.395
bonds (distance) P-C4' energy: -36.873
flat angles C4'-P-C4' energy: -38.318
flat angles P-C4'-P energy: -20.300
tors. eta vs tors. theta energy: -40.328
Dist. restrs. and SS energy: 20.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 3
=====================================
Write number: 448
Temperature: 0.950000
Total energy: -445.517745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -445.517745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.301238 (E_RNA)
where:
Base-Base interactions energy: -296.478
where: short stacking energy: -121.984
Base-Backbone interact. energy: -1.304
local terms energy: -163.045023
where:
bonds (distance) C4'-P energy: -28.940
bonds (distance) P-C4' energy: -34.769
flat angles C4'-P-C4' energy: -36.563
flat angles P-C4'-P energy: -27.905
tors. eta vs tors. theta energy: -34.867
Dist. restrs. and SS energy: 13.783 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.526 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 448
Temperature: 1.000000
Total energy: -475.976131 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.976131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -486.282244 (E_RNA)
where:
Base-Base interactions energy: -316.242
where: short stacking energy: -134.028
Base-Backbone interact. energy: -0.957
local terms energy: -169.083202
where:
bonds (distance) C4'-P energy: -30.834
bonds (distance) P-C4' energy: -33.929
flat angles C4'-P-C4' energy: -35.343
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -43.469
Dist. restrs. and SS energy: 10.306 (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: 4
=====================================
Write number: 448
Temperature: 1.050000
Total energy: -479.631136 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.631136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.114928 (E_RNA)
where:
Base-Base interactions energy: -331.679
where: short stacking energy: -140.738
Base-Backbone interact. energy: -0.285
local terms energy: -161.151103
where:
bonds (distance) C4'-P energy: -28.849
bonds (distance) P-C4' energy: -35.234
flat angles C4'-P-C4' energy: -38.820
flat angles P-C4'-P energy: -19.570
tors. eta vs tors. theta energy: -38.677
Dist. restrs. and SS energy: 13.484 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 1
=====================================
Write number: 448
Temperature: 1.100000
Total energy: -449.593049 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.593049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -459.843303 (E_RNA)
where:
Base-Base interactions energy: -318.370
where: short stacking energy: -130.721
Base-Backbone interact. energy: -0.198
local terms energy: -141.275591
where:
bonds (distance) C4'-P energy: -23.077
bonds (distance) P-C4' energy: -23.199
flat angles C4'-P-C4' energy: -32.288
flat angles P-C4'-P energy: -20.752
tors. eta vs tors. theta energy: -41.960
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: 6, replica: 7
=====================================
Write number: 448
Temperature: 1.150000
Total energy: -349.307832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.307832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.252119 (E_RNA)
where:
Base-Base interactions energy: -227.132
where: short stacking energy: -94.807
Base-Backbone interact. energy: -0.671
local terms energy: -132.448938
where:
bonds (distance) C4'-P energy: -31.424
bonds (distance) P-C4' energy: -27.731
flat angles C4'-P-C4' energy: -29.254
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -23.618
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: 7, replica: 2
=====================================
Write number: 448
Temperature: 1.200000
Total energy: -244.115115 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -244.115115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -259.942555 (E_RNA)
where:
Base-Base interactions energy: -141.871
where: short stacking energy: -76.042
Base-Backbone interact. energy: -2.511
local terms energy: -115.561045
where:
bonds (distance) C4'-P energy: -25.073
bonds (distance) P-C4' energy: -36.529
flat angles C4'-P-C4' energy: -21.751
flat angles P-C4'-P energy: -16.146
tors. eta vs tors. theta energy: -16.063
Dist. restrs. and SS energy: 15.827 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 448
Temperature: 1.250000
Total energy: -191.099731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.099731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.595900 (E_RNA)
where:
Base-Base interactions energy: -97.108
where: short stacking energy: -40.756
Base-Backbone interact. energy: -0.293
local terms energy: -103.195470
where:
bonds (distance) C4'-P energy: -25.583
bonds (distance) P-C4' energy: -27.319
flat angles C4'-P-C4' energy: -27.572
flat angles P-C4'-P energy: -19.257
tors. eta vs tors. theta energy: -3.465
Dist. restrs. and SS energy: 9.496 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 8
=====================================
Write number: 448
Temperature: 1.300000
Total energy: -153.805297 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.805297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.525326 (E_RNA)
where:
Base-Base interactions energy: -80.645
where: short stacking energy: -40.443
Base-Backbone interact. energy: -1.517
local terms energy: -91.363073
where:
bonds (distance) C4'-P energy: -23.480
bonds (distance) P-C4' energy: -22.489
flat angles C4'-P-C4' energy: -30.963
flat angles P-C4'-P energy: -19.921
tors. eta vs tors. theta energy: 5.489
Dist. restrs. and SS energy: 19.720 (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: 6
=====================================
Write number: 448
Temperature: 1.350000
Total energy: -143.810147 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.810147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.159021 (E_RNA)
where:
Base-Base interactions energy: -64.304
where: short stacking energy: -37.716
Base-Backbone interact. energy: -3.341
local terms energy: -99.513763
where:
bonds (distance) C4'-P energy: -27.888
bonds (distance) P-C4' energy: -36.623
flat angles C4'-P-C4' energy: -26.608
flat angles P-C4'-P energy: -13.832
tors. eta vs tors. theta energy: 5.437
Dist. restrs. and SS energy: 23.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 449
Temperature: 0.900000
Total energy: -499.514077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.514077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.308844 (E_RNA)
where:
Base-Base interactions energy: -347.648
where: short stacking energy: -139.272
Base-Backbone interact. energy: 0.910
local terms energy: -169.570814
where:
bonds (distance) C4'-P energy: -30.429
bonds (distance) P-C4' energy: -32.999
flat angles C4'-P-C4' energy: -38.493
flat angles P-C4'-P energy: -25.749
tors. eta vs tors. theta energy: -41.900
Dist. restrs. and SS energy: 16.795 (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: 9
=====================================
Write number: 449
Temperature: 0.950000
Total energy: -503.761861 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.761861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.608509 (E_RNA)
where:
Base-Base interactions energy: -362.347
where: short stacking energy: -145.449
Base-Backbone interact. energy: -0.861
local terms energy: -154.400342
where:
bonds (distance) C4'-P energy: -22.082
bonds (distance) P-C4' energy: -35.479
flat angles C4'-P-C4' energy: -33.069
flat angles P-C4'-P energy: -25.051
tors. eta vs tors. theta energy: -38.720
Dist. restrs. and SS energy: 13.847 (S_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: 449
Temperature: 1.000000
Total energy: -427.606832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -427.606832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.586346 (E_RNA)
where:
Base-Base interactions energy: -284.005
where: short stacking energy: -110.092
Base-Backbone interact. energy: -1.593
local terms energy: -148.988258
where:
bonds (distance) C4'-P energy: -32.464
bonds (distance) P-C4' energy: -39.450
flat angles C4'-P-C4' energy: -27.256
flat angles P-C4'-P energy: -23.416
tors. eta vs tors. theta energy: -26.403
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: 4, replica: 1
=====================================
Write number: 449
Temperature: 1.050000
Total energy: -446.332368 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.332368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.451506 (E_RNA)
where:
Base-Base interactions energy: -329.338
where: short stacking energy: -127.949
Base-Backbone interact. energy: -1.617
local terms energy: -130.496556
where:
bonds (distance) C4'-P energy: -25.558
bonds (distance) P-C4' energy: -31.873
flat angles C4'-P-C4' energy: -21.594
flat angles P-C4'-P energy: -16.534
tors. eta vs tors. theta energy: -34.939
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: 5, replica: 4
=====================================
Write number: 449
Temperature: 1.100000
Total energy: -462.574258 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.574258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.299163 (E_RNA)
where:
Base-Base interactions energy: -307.691
where: short stacking energy: -123.066
Base-Backbone interact. energy: -0.654
local terms energy: -164.953949
where:
bonds (distance) C4'-P energy: -30.661
bonds (distance) P-C4' energy: -33.059
flat angles C4'-P-C4' energy: -35.512
flat angles P-C4'-P energy: -26.171
tors. eta vs tors. theta energy: -39.550
Dist. restrs. and SS energy: 10.725 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 449
Temperature: 1.150000
Total energy: -332.688525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.688525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.239708 (E_RNA)
where:
Base-Base interactions energy: -218.254
where: short stacking energy: -116.118
Base-Backbone interact. energy: 0.407
local terms energy: -127.392910
where:
bonds (distance) C4'-P energy: -29.675
bonds (distance) P-C4' energy: -34.968
flat angles C4'-P-C4' energy: -26.412
flat angles P-C4'-P energy: -17.215
tors. eta vs tors. theta energy: -19.123
Dist. restrs. and SS energy: 12.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 449
Temperature: 1.200000
Total energy: -270.597731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -270.597731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -284.347327 (E_RNA)
where:
Base-Base interactions energy: -177.918
where: short stacking energy: -65.335
Base-Backbone interact. energy: -1.181
local terms energy: -105.248583
where:
bonds (distance) C4'-P energy: -28.787
bonds (distance) P-C4' energy: -26.008
flat angles C4'-P-C4' energy: -30.045
flat angles P-C4'-P energy: -15.719
tors. eta vs tors. theta energy: -4.690
Dist. restrs. and SS energy: 13.750 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 449
Temperature: 1.250000
Total energy: -155.893025 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.893025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.460726 (E_RNA)
where:
Base-Base interactions energy: -68.381
where: short stacking energy: -44.827
Base-Backbone interact. energy: -0.225
local terms energy: -105.855173
where:
bonds (distance) C4'-P energy: -30.698
bonds (distance) P-C4' energy: -29.032
flat angles C4'-P-C4' energy: -29.647
flat angles P-C4'-P energy: -17.058
tors. eta vs tors. theta energy: 0.580
Dist. restrs. and SS energy: 18.568 (S_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: 449
Temperature: 1.300000
Total energy: -168.029219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.029219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.601885 (E_RNA)
where:
Base-Base interactions energy: -75.784
where: short stacking energy: -37.658
Base-Backbone interact. energy: -0.573
local terms energy: -106.245408
where:
bonds (distance) C4'-P energy: -33.169
bonds (distance) P-C4' energy: -31.607
flat angles C4'-P-C4' energy: -18.962
flat angles P-C4'-P energy: -20.094
tors. eta vs tors. theta energy: -2.413
Dist. restrs. and SS energy: 14.573 (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: 6
=====================================
Write number: 449
Temperature: 1.350000
Total energy: -145.916394 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.916394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.026727 (E_RNA)
where:
Base-Base interactions energy: -56.952
where: short stacking energy: -32.008
Base-Backbone interact. energy: 0.065
local terms energy: -100.140275
where:
bonds (distance) C4'-P energy: -26.096
bonds (distance) P-C4' energy: -36.265
flat angles C4'-P-C4' energy: -17.285
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: 1.285
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 450
Temperature: 0.900000
Total energy: -533.202910 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -533.202910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.751617 (E_RNA)
where:
Base-Base interactions energy: -377.399
where: short stacking energy: -138.811
Base-Backbone interact. energy: -2.066
local terms energy: -167.287027
where:
bonds (distance) C4'-P energy: -33.771
bonds (distance) P-C4' energy: -35.385
flat angles C4'-P-C4' energy: -34.503
flat angles P-C4'-P energy: -22.317
tors. eta vs tors. theta energy: -41.312
Dist. restrs. and SS energy: 13.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 450
Temperature: 0.950000
Total energy: -497.252897 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.252897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.721279 (E_RNA)
where:
Base-Base interactions energy: -353.610
where: short stacking energy: -143.083
Base-Backbone interact. energy: -0.642
local terms energy: -162.469299
where:
bonds (distance) C4'-P energy: -25.749
bonds (distance) P-C4' energy: -33.680
flat angles C4'-P-C4' energy: -37.141
flat angles P-C4'-P energy: -19.622
tors. eta vs tors. theta energy: -46.278
Dist. restrs. and SS energy: 19.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 450
Temperature: 1.000000
Total energy: -483.269250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.269250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.396129 (E_RNA)
where:
Base-Base interactions energy: -330.129
where: short stacking energy: -124.197
Base-Backbone interact. energy: -0.601
local terms energy: -164.666057
where:
bonds (distance) C4'-P energy: -30.636
bonds (distance) P-C4' energy: -35.313
flat angles C4'-P-C4' energy: -37.339
flat angles P-C4'-P energy: -21.419
tors. eta vs tors. theta energy: -39.959
Dist. restrs. and SS energy: 12.127 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 3
=====================================
Write number: 450
Temperature: 1.050000
Total energy: -425.155385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.155385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -433.845364 (E_RNA)
where:
Base-Base interactions energy: -289.841
where: short stacking energy: -125.644
Base-Backbone interact. energy: 0.614
local terms energy: -145.002264
where:
bonds (distance) C4'-P energy: -26.744
bonds (distance) P-C4' energy: -33.608
flat angles C4'-P-C4' energy: -31.095
flat angles P-C4'-P energy: -18.468
tors. eta vs tors. theta energy: -35.088
Dist. restrs. and SS energy: 8.690 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 4
=====================================
Write number: 450
Temperature: 1.100000
Total energy: -451.162177 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.162177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.590077 (E_RNA)
where:
Base-Base interactions energy: -316.739
where: short stacking energy: -114.232
Base-Backbone interact. energy: -0.760
local terms energy: -148.091042
where:
bonds (distance) C4'-P energy: -26.956
bonds (distance) P-C4' energy: -30.458
flat angles C4'-P-C4' energy: -31.209
flat angles P-C4'-P energy: -20.854
tors. eta vs tors. theta energy: -38.614
Dist. restrs. and SS energy: 14.428 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 450
Temperature: 1.150000
Total energy: -332.009001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -332.009001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -345.270519 (E_RNA)
where:
Base-Base interactions energy: -218.429
where: short stacking energy: -89.815
Base-Backbone interact. energy: -0.512
local terms energy: -126.329189
where:
bonds (distance) C4'-P energy: -35.200
bonds (distance) P-C4' energy: -27.623
flat angles C4'-P-C4' energy: -32.642
flat angles P-C4'-P energy: -11.872
tors. eta vs tors. theta energy: -18.991
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: 7, replica: 2
=====================================
Write number: 450
Temperature: 1.200000
Total energy: -247.772332 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.772332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -262.814188 (E_RNA)
where:
Base-Base interactions energy: -154.016
where: short stacking energy: -74.912
Base-Backbone interact. energy: -1.383
local terms energy: -107.415010
where:
bonds (distance) C4'-P energy: -23.771
bonds (distance) P-C4' energy: -27.221
flat angles C4'-P-C4' energy: -31.042
flat angles P-C4'-P energy: -17.026
tors. eta vs tors. theta energy: -8.355
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: 8, replica: 5
=====================================
Write number: 450
Temperature: 1.250000
Total energy: -174.118581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -174.118581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -184.768580 (E_RNA)
where:
Base-Base interactions energy: -82.757
where: short stacking energy: -50.806
Base-Backbone interact. energy: -0.626
local terms energy: -101.385964
where:
bonds (distance) C4'-P energy: -24.259
bonds (distance) P-C4' energy: -33.605
flat angles C4'-P-C4' energy: -28.406
flat angles P-C4'-P energy: -13.384
tors. eta vs tors. theta energy: -1.732
Dist. restrs. and SS energy: 10.650 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 450
Temperature: 1.300000
Total energy: -179.233451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.233451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.661472 (E_RNA)
where:
Base-Base interactions energy: -87.626
where: short stacking energy: -48.293
Base-Backbone interact. energy: -0.243
local terms energy: -104.792376
where:
bonds (distance) C4'-P energy: -27.342
bonds (distance) P-C4' energy: -38.719
flat angles C4'-P-C4' energy: -23.288
flat angles P-C4'-P energy: -15.639
tors. eta vs tors. theta energy: 0.196
Dist. restrs. and SS energy: 13.428 (S_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: 450
Temperature: 1.350000
Total energy: -154.317461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.317461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.830736 (E_RNA)
where:
Base-Base interactions energy: -79.744
where: short stacking energy: -37.982
Base-Backbone interact. energy: -1.381
local terms energy: -84.705995
where:
bonds (distance) C4'-P energy: -32.823
bonds (distance) P-C4' energy: -26.137
flat angles C4'-P-C4' energy: -19.366
flat angles P-C4'-P energy: -12.236
tors. eta vs tors. theta energy: 5.857
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 451
Temperature: 0.900000
Total energy: -548.474008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -548.474008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -559.211379 (E_RNA)
where:
Base-Base interactions energy: -395.860
where: short stacking energy: -161.362
Base-Backbone interact. energy: -0.326
local terms energy: -164.271647
where:
bonds (distance) C4'-P energy: -28.239
bonds (distance) P-C4' energy: -33.937
flat angles C4'-P-C4' energy: -30.473
flat angles P-C4'-P energy: -23.907
tors. eta vs tors. theta energy: -47.715
Dist. restrs. and SS energy: 10.737 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.246 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 451
Temperature: 0.950000
Total energy: -490.246029 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.246029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.876200 (E_RNA)
where:
Base-Base interactions energy: -346.183
where: short stacking energy: -132.346
Base-Backbone interact. energy: -1.878
local terms energy: -157.814873
where:
bonds (distance) C4'-P energy: -34.943
bonds (distance) P-C4' energy: -29.446
flat angles C4'-P-C4' energy: -35.174
flat angles P-C4'-P energy: -26.170
tors. eta vs tors. theta energy: -32.082
Dist. restrs. and SS energy: 15.630 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 451
Temperature: 1.000000
Total energy: -486.653150 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.653150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.481325 (E_RNA)
where:
Base-Base interactions energy: -347.721
where: short stacking energy: -140.936
Base-Backbone interact. energy: -1.343
local terms energy: -152.417734
where:
bonds (distance) C4'-P energy: -28.415
bonds (distance) P-C4' energy: -32.739
flat angles C4'-P-C4' energy: -34.892
flat angles P-C4'-P energy: -18.711
tors. eta vs tors. theta energy: -37.661
Dist. restrs. and SS energy: 14.828 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 451
Temperature: 1.050000
Total energy: -488.376738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.376738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.777728 (E_RNA)
where:
Base-Base interactions energy: -337.787
where: short stacking energy: -131.182
Base-Backbone interact. energy: 0.965
local terms energy: -164.043006
where:
bonds (distance) C4'-P energy: -36.221
bonds (distance) P-C4' energy: -32.140
flat angles C4'-P-C4' energy: -26.575
flat angles P-C4'-P energy: -25.659
tors. eta vs tors. theta energy: -43.447
Dist. restrs. and SS energy: 12.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.086 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 451
Temperature: 1.100000
Total energy: -429.283686 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.283686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -436.635331 (E_RNA)
where:
Base-Base interactions energy: -287.263
where: short stacking energy: -112.410
Base-Backbone interact. energy: -0.848
local terms energy: -149.396407
where:
bonds (distance) C4'-P energy: -25.841
bonds (distance) P-C4' energy: -30.844
flat angles C4'-P-C4' energy: -37.399
flat angles P-C4'-P energy: -22.447
tors. eta vs tors. theta energy: -32.865
Dist. restrs. and SS energy: 7.352 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 451
Temperature: 1.150000
Total energy: -323.711595 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -323.711595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -339.496278 (E_RNA)
where:
Base-Base interactions energy: -211.011
where: short stacking energy: -92.728
Base-Backbone interact. energy: 1.125
local terms energy: -129.610917
where:
bonds (distance) C4'-P energy: -33.336
bonds (distance) P-C4' energy: -32.129
flat angles C4'-P-C4' energy: -23.132
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -21.849
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: 7, replica: 2
=====================================
Write number: 451
Temperature: 1.200000
Total energy: -236.169850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -236.169850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -250.165272 (E_RNA)
where:
Base-Base interactions energy: -140.413
where: short stacking energy: -80.590
Base-Backbone interact. energy: -1.295
local terms energy: -108.457082
where:
bonds (distance) C4'-P energy: -18.701
bonds (distance) P-C4' energy: -29.950
flat angles C4'-P-C4' energy: -30.172
flat angles P-C4'-P energy: -19.951
tors. eta vs tors. theta energy: -9.682
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: 8, replica: 6
=====================================
Write number: 451
Temperature: 1.250000
Total energy: -212.503045 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -212.503045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -228.704513 (E_RNA)
where:
Base-Base interactions energy: -132.340
where: short stacking energy: -72.830
Base-Backbone interact. energy: 0.029
local terms energy: -96.393482
where:
bonds (distance) C4'-P energy: -23.359
bonds (distance) P-C4' energy: -25.772
flat angles C4'-P-C4' energy: -25.119
flat angles P-C4'-P energy: -18.128
tors. eta vs tors. theta energy: -4.016
Dist. restrs. and SS energy: 16.201 (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: 5
=====================================
Write number: 451
Temperature: 1.300000
Total energy: -201.976823 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.976823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.126075 (E_RNA)
where:
Base-Base interactions energy: -115.910
where: short stacking energy: -51.372
Base-Backbone interact. energy: 0.001
local terms energy: -99.216891
where:
bonds (distance) C4'-P energy: -25.522
bonds (distance) P-C4' energy: -32.285
flat angles C4'-P-C4' energy: -20.026
flat angles P-C4'-P energy: -10.851
tors. eta vs tors. theta energy: -10.534
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: 10, replica: 8
=====================================
Write number: 451
Temperature: 1.350000
Total energy: -163.195037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.195037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.208283 (E_RNA)
where:
Base-Base interactions energy: -80.326
where: short stacking energy: -42.719
Base-Backbone interact. energy: -0.441
local terms energy: -99.441179
where:
bonds (distance) C4'-P energy: -29.322
bonds (distance) P-C4' energy: -33.306
flat angles C4'-P-C4' energy: -27.830
flat angles P-C4'-P energy: -15.104
tors. eta vs tors. theta energy: 6.121
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 452
Temperature: 0.900000
Total energy: -535.596731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.596731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.394179 (E_RNA)
where:
Base-Base interactions energy: -380.381
where: short stacking energy: -154.257
Base-Backbone interact. energy: -2.028
local terms energy: -163.984981
where:
bonds (distance) C4'-P energy: -33.155
bonds (distance) P-C4' energy: -32.877
flat angles C4'-P-C4' energy: -27.028
flat angles P-C4'-P energy: -23.077
tors. eta vs tors. theta energy: -47.848
Dist. restrs. and SS energy: 10.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 452
Temperature: 0.950000
Total energy: -478.149427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.149427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.377343 (E_RNA)
where:
Base-Base interactions energy: -339.906
where: short stacking energy: -143.490
Base-Backbone interact. energy: -0.990
local terms energy: -152.879820
where:
bonds (distance) C4'-P energy: -27.756
bonds (distance) P-C4' energy: -37.129
flat angles C4'-P-C4' energy: -31.079
flat angles P-C4'-P energy: -18.043
tors. eta vs tors. theta energy: -38.871
Dist. restrs. and SS energy: 15.228 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 452
Temperature: 1.000000
Total energy: -495.819761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.819761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.866937 (E_RNA)
where:
Base-Base interactions energy: -343.076
where: short stacking energy: -146.233
Base-Backbone interact. energy: 2.372
local terms energy: -171.748155
where:
bonds (distance) C4'-P energy: -30.779
bonds (distance) P-C4' energy: -29.144
flat angles C4'-P-C4' energy: -34.151
flat angles P-C4'-P energy: -26.708
tors. eta vs tors. theta energy: -50.965
Dist. restrs. and SS energy: 16.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 452
Temperature: 1.050000
Total energy: -492.494413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.494413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.332882 (E_RNA)
where:
Base-Base interactions energy: -354.540
where: short stacking energy: -127.706
Base-Backbone interact. energy: -1.846
local terms energy: -148.947454
where:
bonds (distance) C4'-P energy: -30.639
bonds (distance) P-C4' energy: -33.946
flat angles C4'-P-C4' energy: -33.899
flat angles P-C4'-P energy: -13.146
tors. eta vs tors. theta energy: -37.318
Dist. restrs. and SS energy: 12.838 (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: 3
=====================================
Write number: 452
Temperature: 1.100000
Total energy: -426.933064 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.933064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -435.952288 (E_RNA)
where:
Base-Base interactions energy: -287.765
where: short stacking energy: -126.615
Base-Backbone interact. energy: 0.251
local terms energy: -148.438360
where:
bonds (distance) C4'-P energy: -29.942
bonds (distance) P-C4' energy: -24.193
flat angles C4'-P-C4' energy: -32.919
flat angles P-C4'-P energy: -24.215
tors. eta vs tors. theta energy: -37.169
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: 6, replica: 7
=====================================
Write number: 452
Temperature: 1.150000
Total energy: -309.651480 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -309.651480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -316.864489 (E_RNA)
where:
Base-Base interactions energy: -195.086
where: short stacking energy: -81.317
Base-Backbone interact. energy: -0.293
local terms energy: -121.485692
where:
bonds (distance) C4'-P energy: -30.195
bonds (distance) P-C4' energy: -26.376
flat angles C4'-P-C4' energy: -30.073
flat angles P-C4'-P energy: -17.142
tors. eta vs tors. theta energy: -17.699
Dist. restrs. and SS energy: 7.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 452
Temperature: 1.200000
Total energy: -229.125474 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -229.125474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -244.787125 (E_RNA)
where:
Base-Base interactions energy: -131.979
where: short stacking energy: -68.924
Base-Backbone interact. energy: -1.068
local terms energy: -111.739580
where:
bonds (distance) C4'-P energy: -29.840
bonds (distance) P-C4' energy: -30.140
flat angles C4'-P-C4' energy: -27.897
flat angles P-C4'-P energy: -15.759
tors. eta vs tors. theta energy: -8.105
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: 8, replica: 6
=====================================
Write number: 452
Temperature: 1.250000
Total energy: -188.315420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.315420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.016113 (E_RNA)
where:
Base-Base interactions energy: -83.946
where: short stacking energy: -59.690
Base-Backbone interact. energy: 0.532
local terms energy: -120.602085
where:
bonds (distance) C4'-P energy: -26.986
bonds (distance) P-C4' energy: -37.244
flat angles C4'-P-C4' energy: -30.471
flat angles P-C4'-P energy: -20.552
tors. eta vs tors. theta energy: -5.349
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: 9, replica: 5
=====================================
Write number: 452
Temperature: 1.300000
Total energy: -203.204129 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -203.204129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.053518 (E_RNA)
where:
Base-Base interactions energy: -99.276
where: short stacking energy: -55.516
Base-Backbone interact. energy: -0.773
local terms energy: -112.004053
where:
bonds (distance) C4'-P energy: -31.133
bonds (distance) P-C4' energy: -30.398
flat angles C4'-P-C4' energy: -27.909
flat angles P-C4'-P energy: -15.497
tors. eta vs tors. theta energy: -7.068
Dist. restrs. and SS energy: 8.849 (S_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: 452
Temperature: 1.350000
Total energy: -132.597858 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.597858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.850768 (E_RNA)
where:
Base-Base interactions energy: -59.592
where: short stacking energy: -41.245
Base-Backbone interact. energy: -0.534
local terms energy: -95.724658
where:
bonds (distance) C4'-P energy: -30.512
bonds (distance) P-C4' energy: -34.121
flat angles C4'-P-C4' energy: -20.324
flat angles P-C4'-P energy: -15.864
tors. eta vs tors. theta energy: 5.096
Dist. restrs. and SS energy: 23.253 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 453
Temperature: 0.900000
Total energy: -524.476191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.476191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.569237 (E_RNA)
where:
Base-Base interactions energy: -369.665
where: short stacking energy: -143.894
Base-Backbone interact. energy: -0.585
local terms energy: -166.319166
where:
bonds (distance) C4'-P energy: -35.358
bonds (distance) P-C4' energy: -33.114
flat angles C4'-P-C4' energy: -32.415
flat angles P-C4'-P energy: -22.357
tors. eta vs tors. theta energy: -43.076
Dist. restrs. and SS energy: 12.093 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 453
Temperature: 0.950000
Total energy: -508.762317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.762317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.474983 (E_RNA)
where:
Base-Base interactions energy: -354.016
where: short stacking energy: -148.223
Base-Backbone interact. energy: -1.018
local terms energy: -168.529605
where:
bonds (distance) C4'-P energy: -38.795
bonds (distance) P-C4' energy: -28.149
flat angles C4'-P-C4' energy: -36.488
flat angles P-C4'-P energy: -17.846
tors. eta vs tors. theta energy: -47.253
Dist. restrs. and SS energy: 13.713 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 453
Temperature: 1.000000
Total energy: -492.070125 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.070125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.456463 (E_RNA)
where:
Base-Base interactions energy: -350.362
where: short stacking energy: -141.932
Base-Backbone interact. energy: 0.034
local terms energy: -157.622081
where:
bonds (distance) C4'-P energy: -24.498
bonds (distance) P-C4' energy: -37.904
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -24.862
tors. eta vs tors. theta energy: -37.511
Dist. restrs. and SS energy: 15.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.494 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 1
=====================================
Write number: 453
Temperature: 1.050000
Total energy: -457.085729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.085729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.567739 (E_RNA)
where:
Base-Base interactions energy: -316.836
where: short stacking energy: -130.090
Base-Backbone interact. energy: 0.077
local terms energy: -152.808620
where:
bonds (distance) C4'-P energy: -33.871
bonds (distance) P-C4' energy: -33.828
flat angles C4'-P-C4' energy: -28.757
flat angles P-C4'-P energy: -21.508
tors. eta vs tors. theta energy: -34.844
Dist. restrs. and SS energy: 12.482 (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: 3
=====================================
Write number: 453
Temperature: 1.100000
Total energy: -434.015190 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.015190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.552329 (E_RNA)
where:
Base-Base interactions energy: -283.446
where: short stacking energy: -121.837
Base-Backbone interact. energy: -1.235
local terms energy: -156.292075
where:
bonds (distance) C4'-P energy: -26.792
bonds (distance) P-C4' energy: -38.383
flat angles C4'-P-C4' energy: -34.099
flat angles P-C4'-P energy: -20.247
tors. eta vs tors. theta energy: -36.771
Dist. restrs. and SS energy: 6.537 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.421 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 453
Temperature: 1.150000
Total energy: -334.444927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -334.444927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.090117 (E_RNA)
where:
Base-Base interactions energy: -226.503
where: short stacking energy: -104.895
Base-Backbone interact. energy: -1.385
local terms energy: -118.202188
where:
bonds (distance) C4'-P energy: -25.596
bonds (distance) P-C4' energy: -24.035
flat angles C4'-P-C4' energy: -34.378
flat angles P-C4'-P energy: -16.220
tors. eta vs tors. theta energy: -17.974
Dist. restrs. and SS energy: 11.645 (S_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: 453
Temperature: 1.200000
Total energy: -232.021790 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.021790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -249.758146 (E_RNA)
where:
Base-Base interactions energy: -138.299
where: short stacking energy: -73.838
Base-Backbone interact. energy: -1.041
local terms energy: -110.418050
where:
bonds (distance) C4'-P energy: -24.171
bonds (distance) P-C4' energy: -28.476
flat angles C4'-P-C4' energy: -29.469
flat angles P-C4'-P energy: -16.997
tors. eta vs tors. theta energy: -11.304
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: 8, replica: 5
=====================================
Write number: 453
Temperature: 1.250000
Total energy: -224.334711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -224.334711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -238.124001 (E_RNA)
where:
Base-Base interactions energy: -140.000
where: short stacking energy: -51.234
Base-Backbone interact. energy: -1.979
local terms energy: -96.144399
where:
bonds (distance) C4'-P energy: -22.324
bonds (distance) P-C4' energy: -26.885
flat angles C4'-P-C4' energy: -30.094
flat angles P-C4'-P energy: -13.120
tors. eta vs tors. theta energy: -3.721
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: 9, replica: 6
=====================================
Write number: 453
Temperature: 1.300000
Total energy: -176.371149 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -176.371149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -190.134642 (E_RNA)
where:
Base-Base interactions energy: -79.093
where: short stacking energy: -53.202
Base-Backbone interact. energy: -0.750
local terms energy: -110.291733
where:
bonds (distance) C4'-P energy: -30.135
bonds (distance) P-C4' energy: -31.183
flat angles C4'-P-C4' energy: -30.938
flat angles P-C4'-P energy: -16.003
tors. eta vs tors. theta energy: -2.032
Dist. restrs. and SS energy: 13.763 (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: 8
=====================================
Write number: 453
Temperature: 1.350000
Total energy: -191.461434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.461434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -202.361132 (E_RNA)
where:
Base-Base interactions energy: -99.265
where: short stacking energy: -61.285
Base-Backbone interact. energy: -0.725
local terms energy: -102.370872
where:
bonds (distance) C4'-P energy: -25.103
bonds (distance) P-C4' energy: -23.805
flat angles C4'-P-C4' energy: -29.518
flat angles P-C4'-P energy: -12.233
tors. eta vs tors. theta energy: -11.712
Dist. restrs. and SS energy: 10.900 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 454
Temperature: 0.900000
Total energy: -521.674434 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.674434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.526705 (E_RNA)
where:
Base-Base interactions energy: -365.321
where: short stacking energy: -152.275
Base-Backbone interact. energy: 0.845
local terms energy: -169.050146
where:
bonds (distance) C4'-P energy: -32.520
bonds (distance) P-C4' energy: -31.141
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -23.085
tors. eta vs tors. theta energy: -47.844
Dist. restrs. and SS energy: 11.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 454
Temperature: 0.950000
Total energy: -519.180495 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.180495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.604826 (E_RNA)
where:
Base-Base interactions energy: -353.067
where: short stacking energy: -140.665
Base-Backbone interact. energy: -2.051
local terms energy: -179.611235
where:
bonds (distance) C4'-P energy: -37.318
bonds (distance) P-C4' energy: -34.990
flat angles C4'-P-C4' energy: -33.732
flat angles P-C4'-P energy: -24.794
tors. eta vs tors. theta energy: -48.777
Dist. restrs. and SS energy: 14.424 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.124 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 1
=====================================
Write number: 454
Temperature: 1.000000
Total energy: -476.576581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.576581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.542107 (E_RNA)
where:
Base-Base interactions energy: -338.400
where: short stacking energy: -126.204
Base-Backbone interact. energy: -2.913
local terms energy: -149.229992
where:
bonds (distance) C4'-P energy: -22.577
bonds (distance) P-C4' energy: -35.551
flat angles C4'-P-C4' energy: -33.517
flat angles P-C4'-P energy: -19.192
tors. eta vs tors. theta energy: -38.393
Dist. restrs. and SS energy: 13.966 (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: 10
=====================================
Write number: 454
Temperature: 1.050000
Total energy: -472.130749 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -472.130749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.434833 (E_RNA)
where:
Base-Base interactions energy: -344.446
where: short stacking energy: -129.790
Base-Backbone interact. energy: 1.520
local terms energy: -145.509624
where:
bonds (distance) C4'-P energy: -34.536
bonds (distance) P-C4' energy: -26.181
flat angles C4'-P-C4' energy: -31.533
flat angles P-C4'-P energy: -19.136
tors. eta vs tors. theta energy: -34.124
Dist. restrs. and SS energy: 16.304 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 454
Temperature: 1.100000
Total energy: -393.316706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -393.316706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -402.165501 (E_RNA)
where:
Base-Base interactions energy: -259.310
where: short stacking energy: -108.094
Base-Backbone interact. energy: -0.377
local terms energy: -142.997620
where:
bonds (distance) C4'-P energy: -23.821
bonds (distance) P-C4' energy: -29.261
flat angles C4'-P-C4' energy: -35.262
flat angles P-C4'-P energy: -20.900
tors. eta vs tors. theta energy: -33.755
Dist. restrs. and SS energy: 8.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 454
Temperature: 1.150000
Total energy: -372.363269 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -372.363269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.536132 (E_RNA)
where:
Base-Base interactions energy: -253.369
where: short stacking energy: -113.178
Base-Backbone interact. energy: -0.916
local terms energy: -132.250557
where:
bonds (distance) C4'-P energy: -23.284
bonds (distance) P-C4' energy: -34.001
flat angles C4'-P-C4' energy: -32.548
flat angles P-C4'-P energy: -12.650
tors. eta vs tors. theta energy: -29.767
Dist. restrs. and SS energy: 14.173 (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: 2
=====================================
Write number: 454
Temperature: 1.200000
Total energy: -242.579303 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -242.579303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -264.957091 (E_RNA)
where:
Base-Base interactions energy: -151.504
where: short stacking energy: -67.211
Base-Backbone interact. energy: 0.231
local terms energy: -113.684731
where:
bonds (distance) C4'-P energy: -23.319
bonds (distance) P-C4' energy: -34.071
flat angles C4'-P-C4' energy: -29.156
flat angles P-C4'-P energy: -18.358
tors. eta vs tors. theta energy: -8.780
Dist. restrs. and SS energy: 22.378 (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: 454
Temperature: 1.250000
Total energy: -148.878994 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.878994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -162.851701 (E_RNA)
where:
Base-Base interactions energy: -76.956
where: short stacking energy: -34.743
Base-Backbone interact. energy: -0.918
local terms energy: -84.977692
where:
bonds (distance) C4'-P energy: -31.793
bonds (distance) P-C4' energy: -31.131
flat angles C4'-P-C4' energy: -23.965
flat angles P-C4'-P energy: -7.684
tors. eta vs tors. theta energy: 9.595
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: 9, replica: 8
=====================================
Write number: 454
Temperature: 1.300000
Total energy: -196.203253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -196.203253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.627860 (E_RNA)
where:
Base-Base interactions energy: -110.114
where: short stacking energy: -52.203
Base-Backbone interact. energy: -0.646
local terms energy: -99.867984
where:
bonds (distance) C4'-P energy: -26.069
bonds (distance) P-C4' energy: -33.341
flat angles C4'-P-C4' energy: -29.174
flat angles P-C4'-P energy: -11.597
tors. eta vs tors. theta energy: 0.314
Dist. restrs. and SS energy: 14.425 (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: 6
=====================================
Write number: 454
Temperature: 1.350000
Total energy: -187.051918 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.051918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -210.064853 (E_RNA)
where:
Base-Base interactions energy: -100.392
where: short stacking energy: -54.758
Base-Backbone interact. energy: 4.506
local terms energy: -114.179039
where:
bonds (distance) C4'-P energy: -36.226
bonds (distance) P-C4' energy: -28.108
flat angles C4'-P-C4' energy: -23.913
flat angles P-C4'-P energy: -15.445
tors. eta vs tors. theta energy: -10.488
Dist. restrs. and SS energy: 23.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 455
Temperature: 0.900000
Total energy: -524.769240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.769240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -539.146533 (E_RNA)
where:
Base-Base interactions energy: -376.120
where: short stacking energy: -160.610
Base-Backbone interact. energy: 0.010
local terms energy: -163.213606
where:
bonds (distance) C4'-P energy: -34.248
bonds (distance) P-C4' energy: -30.851
flat angles C4'-P-C4' energy: -35.650
flat angles P-C4'-P energy: -17.227
tors. eta vs tors. theta energy: -45.237
Dist. restrs. and SS energy: 14.377 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 455
Temperature: 0.950000
Total energy: -520.853334 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.853334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.459061 (E_RNA)
where:
Base-Base interactions energy: -363.754
where: short stacking energy: -148.189
Base-Backbone interact. energy: -0.453
local terms energy: -170.251932
where:
bonds (distance) C4'-P energy: -32.112
bonds (distance) P-C4' energy: -37.888
flat angles C4'-P-C4' energy: -29.668
flat angles P-C4'-P energy: -23.291
tors. eta vs tors. theta energy: -47.293
Dist. restrs. and SS energy: 13.606 (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: 455
Temperature: 1.000000
Total energy: -483.508119 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.508119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.829795 (E_RNA)
where:
Base-Base interactions energy: -332.876
where: short stacking energy: -148.755
Base-Backbone interact. energy: 0.849
local terms energy: -164.802294
where:
bonds (distance) C4'-P energy: -32.238
bonds (distance) P-C4' energy: -29.216
flat angles C4'-P-C4' energy: -33.865
flat angles P-C4'-P energy: -25.863
tors. eta vs tors. theta energy: -43.619
Dist. restrs. and SS energy: 13.322 (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: 455
Temperature: 1.050000
Total energy: -462.488168 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.488168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.402264 (E_RNA)
where:
Base-Base interactions energy: -332.804
where: short stacking energy: -129.144
Base-Backbone interact. energy: -0.623
local terms energy: -145.975764
where:
bonds (distance) C4'-P energy: -31.423
bonds (distance) P-C4' energy: -37.229
flat angles C4'-P-C4' energy: -29.328
flat angles P-C4'-P energy: -18.707
tors. eta vs tors. theta energy: -29.289
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: 5, replica: 3
=====================================
Write number: 455
Temperature: 1.100000
Total energy: -405.106470 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -405.106470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.593872 (E_RNA)
where:
Base-Base interactions energy: -265.736
where: short stacking energy: -125.543
Base-Backbone interact. energy: 0.577
local terms energy: -149.434644
where:
bonds (distance) C4'-P energy: -30.204
bonds (distance) P-C4' energy: -37.021
flat angles C4'-P-C4' energy: -28.369
flat angles P-C4'-P energy: -20.259
tors. eta vs tors. theta energy: -33.581
Dist. restrs. and SS energy: 9.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 455
Temperature: 1.150000
Total energy: -376.664837 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.664837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -387.230786 (E_RNA)
where:
Base-Base interactions energy: -246.404
where: short stacking energy: -97.143
Base-Backbone interact. energy: -1.838
local terms energy: -138.988777
where:
bonds (distance) C4'-P energy: -34.564
bonds (distance) P-C4' energy: -31.623
flat angles C4'-P-C4' energy: -26.439
flat angles P-C4'-P energy: -24.387
tors. eta vs tors. theta energy: -21.976
Dist. restrs. and SS energy: 10.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 455
Temperature: 1.200000
Total energy: -274.202277 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -274.202277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.989898 (E_RNA)
where:
Base-Base interactions energy: -157.645
where: short stacking energy: -62.088
Base-Backbone interact. energy: -0.619
local terms energy: -139.726366
where:
bonds (distance) C4'-P energy: -30.231
bonds (distance) P-C4' energy: -36.597
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -21.203
tors. eta vs tors. theta energy: -20.689
Dist. restrs. and SS energy: 23.788 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 455
Temperature: 1.250000
Total energy: -184.771063 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.771063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.479477 (E_RNA)
where:
Base-Base interactions energy: -82.790
where: short stacking energy: -52.985
Base-Backbone interact. energy: -0.161
local terms energy: -115.528083
where:
bonds (distance) C4'-P energy: -34.347
bonds (distance) P-C4' energy: -23.939
flat angles C4'-P-C4' energy: -28.806
flat angles P-C4'-P energy: -24.333
tors. eta vs tors. theta energy: -4.102
Dist. restrs. and SS energy: 13.708 (S_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: -139.524130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.524130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.187559 (E_RNA)
where:
Base-Base interactions energy: -64.525
where: short stacking energy: -41.121
Base-Backbone interact. energy: 2.553
local terms energy: -94.215392
where:
bonds (distance) C4'-P energy: -29.588
bonds (distance) P-C4' energy: -28.505
flat angles C4'-P-C4' energy: -30.313
flat angles P-C4'-P energy: -13.053
tors. eta vs tors. theta energy: 7.244
Dist. restrs. and SS energy: 16.663 (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: 6
=====================================
Write number: 455
Temperature: 1.350000
Total energy: -186.145056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.145056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -199.134013 (E_RNA)
where:
Base-Base interactions energy: -93.679
where: short stacking energy: -74.339
Base-Backbone interact. energy: 0.779
local terms energy: -106.234150
where:
bonds (distance) C4'-P energy: -19.341
bonds (distance) P-C4' energy: -32.929
flat angles C4'-P-C4' energy: -23.228
flat angles P-C4'-P energy: -23.924
tors. eta vs tors. theta energy: -6.813
Dist. restrs. and SS energy: 12.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 456
Temperature: 0.900000
Total energy: -527.484731 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.484731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.926130 (E_RNA)
where:
Base-Base interactions energy: -368.241
where: short stacking energy: -164.972
Base-Backbone interact. energy: -0.192
local terms energy: -172.493169
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -31.308
flat angles C4'-P-C4' energy: -33.224
flat angles P-C4'-P energy: -29.147
tors. eta vs tors. theta energy: -46.778
Dist. restrs. and SS energy: 13.441 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 456
Temperature: 0.950000
Total energy: -511.180488 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.180488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.808517 (E_RNA)
where:
Base-Base interactions energy: -362.182
where: short stacking energy: -141.847
Base-Backbone interact. energy: -1.997
local terms energy: -157.629639
where:
bonds (distance) C4'-P energy: -33.084
bonds (distance) P-C4' energy: -31.960
flat angles C4'-P-C4' energy: -28.744
flat angles P-C4'-P energy: -16.897
tors. eta vs tors. theta energy: -46.944
Dist. restrs. and SS energy: 10.628 (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: 1
=====================================
Write number: 456
Temperature: 1.000000
Total energy: -468.749509 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.749509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.046053 (E_RNA)
where:
Base-Base interactions energy: -328.863
where: short stacking energy: -142.350
Base-Backbone interact. energy: -0.983
local terms energy: -153.199647
where:
bonds (distance) C4'-P energy: -27.475
bonds (distance) P-C4' energy: -34.123
flat angles C4'-P-C4' energy: -31.773
flat angles P-C4'-P energy: -24.424
tors. eta vs tors. theta energy: -35.405
Dist. restrs. and SS energy: 14.297 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 10
=====================================
Write number: 456
Temperature: 1.050000
Total energy: -435.410076 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -435.410076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.212196 (E_RNA)
where:
Base-Base interactions energy: -299.994
where: short stacking energy: -124.292
Base-Backbone interact. energy: 3.026
local terms energy: -151.244884
where:
bonds (distance) C4'-P energy: -35.247
bonds (distance) P-C4' energy: -32.643
flat angles C4'-P-C4' energy: -31.007
flat angles P-C4'-P energy: -19.791
tors. eta vs tors. theta energy: -32.557
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: 5, replica: 3
=====================================
Write number: 456
Temperature: 1.100000
Total energy: -413.334328 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.334328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.446189 (E_RNA)
where:
Base-Base interactions energy: -278.838
where: short stacking energy: -131.274
Base-Backbone interact. energy: -0.202
local terms energy: -145.406935
where:
bonds (distance) C4'-P energy: -21.872
bonds (distance) P-C4' energy: -38.183
flat angles C4'-P-C4' energy: -30.530
flat angles P-C4'-P energy: -21.009
tors. eta vs tors. theta energy: -33.813
Dist. restrs. and SS energy: 11.112 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 456
Temperature: 1.150000
Total energy: -352.681650 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -352.681650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -359.568407 (E_RNA)
where:
Base-Base interactions energy: -221.407
where: short stacking energy: -97.625
Base-Backbone interact. energy: -0.667
local terms energy: -138.142403
where:
bonds (distance) C4'-P energy: -26.050
bonds (distance) P-C4' energy: -39.625
flat angles C4'-P-C4' energy: -25.083
flat angles P-C4'-P energy: -23.562
tors. eta vs tors. theta energy: -23.822
Dist. restrs. and SS energy: 6.887 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 456
Temperature: 1.200000
Total energy: -272.140558 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -272.140558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -287.735217 (E_RNA)
where:
Base-Base interactions energy: -184.197
where: short stacking energy: -83.531
Base-Backbone interact. energy: -2.018
local terms energy: -101.520628
where:
bonds (distance) C4'-P energy: -17.621
bonds (distance) P-C4' energy: -25.352
flat angles C4'-P-C4' energy: -26.970
flat angles P-C4'-P energy: -12.777
tors. eta vs tors. theta energy: -18.800
Dist. restrs. and SS energy: 15.595 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 456
Temperature: 1.250000
Total energy: -178.091276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.091276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -195.805448 (E_RNA)
where:
Base-Base interactions energy: -94.313
where: short stacking energy: -65.636
Base-Backbone interact. energy: -0.051
local terms energy: -101.440734
where:
bonds (distance) C4'-P energy: -24.428
bonds (distance) P-C4' energy: -28.477
flat angles C4'-P-C4' energy: -21.924
flat angles P-C4'-P energy: -13.500
tors. eta vs tors. theta energy: -13.111
Dist. restrs. and SS energy: 17.714 (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: 6
=====================================
Write number: 456
Temperature: 1.300000
Total energy: -134.502373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.502373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -148.282100 (E_RNA)
where:
Base-Base interactions energy: -43.118
where: short stacking energy: -25.835
Base-Backbone interact. energy: -0.909
local terms energy: -104.255850
where:
bonds (distance) C4'-P energy: -31.434
bonds (distance) P-C4' energy: -32.433
flat angles C4'-P-C4' energy: -33.872
flat angles P-C4'-P energy: -13.037
tors. eta vs tors. theta energy: 6.520
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: 5
=====================================
Write number: 456
Temperature: 1.350000
Total energy: -139.485397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.485397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.976143 (E_RNA)
where:
Base-Base interactions energy: -60.262
where: short stacking energy: -40.739
Base-Backbone interact. energy: -0.794
local terms energy: -97.920847
where:
bonds (distance) C4'-P energy: -27.194
bonds (distance) P-C4' energy: -26.185
flat angles C4'-P-C4' energy: -24.545
flat angles P-C4'-P energy: -16.471
tors. eta vs tors. theta energy: -3.526
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 457
Temperature: 0.900000
Total energy: -523.518403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.518403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.184903 (E_RNA)
where:
Base-Base interactions energy: -367.492
where: short stacking energy: -155.962
Base-Backbone interact. energy: -0.980
local terms energy: -165.712586
where:
bonds (distance) C4'-P energy: -32.084
bonds (distance) P-C4' energy: -30.642
flat angles C4'-P-C4' energy: -36.059
flat angles P-C4'-P energy: -23.374
tors. eta vs tors. theta energy: -43.553
Dist. restrs. and SS energy: 10.667 (S_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: 457
Temperature: 0.950000
Total energy: -496.816369 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.816369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.303659 (E_RNA)
where:
Base-Base interactions energy: -353.371
where: short stacking energy: -133.171
Base-Backbone interact. energy: -0.928
local terms energy: -159.102892
where:
bonds (distance) C4'-P energy: -35.900
bonds (distance) P-C4' energy: -35.673
flat angles C4'-P-C4' energy: -27.383
flat angles P-C4'-P energy: -21.575
tors. eta vs tors. theta energy: -38.571
Dist. restrs. and SS energy: 16.487 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 457
Temperature: 1.000000
Total energy: -460.150456 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.150456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -472.990221 (E_RNA)
where:
Base-Base interactions energy: -302.148
where: short stacking energy: -134.882
Base-Backbone interact. energy: -3.286
local terms energy: -167.555690
where:
bonds (distance) C4'-P energy: -25.602
bonds (distance) P-C4' energy: -34.885
flat angles C4'-P-C4' energy: -35.412
flat angles P-C4'-P energy: -28.139
tors. eta vs tors. theta energy: -43.519
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: 4, replica: 10
=====================================
Write number: 457
Temperature: 1.050000
Total energy: -466.054649 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.054649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -480.993287 (E_RNA)
where:
Base-Base interactions energy: -329.403
where: short stacking energy: -126.201
Base-Backbone interact. energy: -0.245
local terms energy: -151.345408
where:
bonds (distance) C4'-P energy: -31.566
bonds (distance) P-C4' energy: -30.672
flat angles C4'-P-C4' energy: -35.358
flat angles P-C4'-P energy: -18.844
tors. eta vs tors. theta energy: -34.905
Dist. restrs. and SS energy: 14.939 (S_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: 457
Temperature: 1.100000
Total energy: -417.216022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.216022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -428.478994 (E_RNA)
where:
Base-Base interactions energy: -284.942
where: short stacking energy: -110.840
Base-Backbone interact. energy: 0.209
local terms energy: -143.745638
where:
bonds (distance) C4'-P energy: -31.499
bonds (distance) P-C4' energy: -28.478
flat angles C4'-P-C4' energy: -29.039
flat angles P-C4'-P energy: -23.943
tors. eta vs tors. theta energy: -30.786
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: 6, replica: 7
=====================================
Write number: 457
Temperature: 1.150000
Total energy: -324.069841 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.069841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -338.023315 (E_RNA)
where:
Base-Base interactions energy: -213.449
where: short stacking energy: -94.738
Base-Backbone interact. energy: -2.540
local terms energy: -122.034509
where:
bonds (distance) C4'-P energy: -26.352
bonds (distance) P-C4' energy: -28.862
flat angles C4'-P-C4' energy: -26.777
flat angles P-C4'-P energy: -17.482
tors. eta vs tors. theta energy: -22.561
Dist. restrs. and SS energy: 13.953 (S_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: 457
Temperature: 1.200000
Total energy: -297.308992 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -297.308992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -308.966756 (E_RNA)
where:
Base-Base interactions energy: -199.810
where: short stacking energy: -78.274
Base-Backbone interact. energy: 1.501
local terms energy: -110.657986
where:
bonds (distance) C4'-P energy: -27.861
bonds (distance) P-C4' energy: -35.498
flat angles C4'-P-C4' energy: -23.290
flat angles P-C4'-P energy: -15.337
tors. eta vs tors. theta energy: -8.671
Dist. restrs. and SS energy: 11.658 (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: 8
=====================================
Write number: 457
Temperature: 1.250000
Total energy: -200.525639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -200.525639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -219.326526 (E_RNA)
where:
Base-Base interactions energy: -106.078
where: short stacking energy: -52.765
Base-Backbone interact. energy: -1.773
local terms energy: -111.475207
where:
bonds (distance) C4'-P energy: -30.983
bonds (distance) P-C4' energy: -32.716
flat angles C4'-P-C4' energy: -26.552
flat angles P-C4'-P energy: -17.216
tors. eta vs tors. theta energy: -4.008
Dist. restrs. and SS energy: 18.801 (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: 457
Temperature: 1.300000
Total energy: -140.563770 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.065033 (E_RNA)
where:
Base-Base interactions energy: -68.176
where: short stacking energy: -41.029
Base-Backbone interact. energy: 0.007
local terms energy: -85.896302
where:
bonds (distance) C4'-P energy: -26.795
bonds (distance) P-C4' energy: -28.226
flat angles C4'-P-C4' energy: -31.995
flat angles P-C4'-P energy: -8.062
tors. eta vs tors. theta energy: 9.181
Dist. restrs. and SS energy: 13.501 (S_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: 457
Temperature: 1.350000
Total energy: -158.716095 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.716095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.860602 (E_RNA)
where:
Base-Base interactions energy: -77.376
where: short stacking energy: -40.836
Base-Backbone interact. energy: -0.992
local terms energy: -88.491933
where:
bonds (distance) C4'-P energy: -37.960
bonds (distance) P-C4' energy: -26.774
flat angles C4'-P-C4' energy: -18.028
flat angles P-C4'-P energy: -8.071
tors. eta vs tors. theta energy: 2.341
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)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 458
Temperature: 0.900000
Total energy: -520.799438 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -520.799438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.647044 (E_RNA)
where:
Base-Base interactions energy: -361.117
where: short stacking energy: -138.228
Base-Backbone interact. energy: -2.005
local terms energy: -167.691279
where:
bonds (distance) C4'-P energy: -29.629
bonds (distance) P-C4' energy: -34.144
flat angles C4'-P-C4' energy: -35.591
flat angles P-C4'-P energy: -23.915
tors. eta vs tors. theta energy: -44.413
Dist. restrs. and SS energy: 9.848 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 458
Temperature: 0.950000
Total energy: -506.449170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.449170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.536907 (E_RNA)
where:
Base-Base interactions energy: -360.637
where: short stacking energy: -135.656
Base-Backbone interact. energy: -0.323
local terms energy: -160.577571
where:
bonds (distance) C4'-P energy: -29.966
bonds (distance) P-C4' energy: -33.832
flat angles C4'-P-C4' energy: -29.349
flat angles P-C4'-P energy: -25.840
tors. eta vs tors. theta energy: -41.591
Dist. restrs. and SS energy: 15.088 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 458
Temperature: 1.000000
Total energy: -486.119806 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.119806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.661210 (E_RNA)
where:
Base-Base interactions energy: -343.067
where: short stacking energy: -126.981
Base-Backbone interact. energy: -1.894
local terms energy: -154.699717
where:
bonds (distance) C4'-P energy: -32.164
bonds (distance) P-C4' energy: -36.046
flat angles C4'-P-C4' energy: -34.991
flat angles P-C4'-P energy: -20.617
tors. eta vs tors. theta energy: -30.882
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: 4
=====================================
Write number: 458
Temperature: 1.050000
Total energy: -432.575187 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -432.575187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.496825 (E_RNA)
where:
Base-Base interactions energy: -297.041
where: short stacking energy: -108.826
Base-Backbone interact. energy: -0.978
local terms energy: -150.477572
where:
bonds (distance) C4'-P energy: -31.020
bonds (distance) P-C4' energy: -32.171
flat angles C4'-P-C4' energy: -28.473
flat angles P-C4'-P energy: -23.623
tors. eta vs tors. theta energy: -35.191
Dist. restrs. and SS energy: 15.922 (S_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: 458
Temperature: 1.100000
Total energy: -411.600436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -411.600436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.328353 (E_RNA)
where:
Base-Base interactions energy: -261.373
where: short stacking energy: -113.566
Base-Backbone interact. energy: -0.878
local terms energy: -163.077951
where:
bonds (distance) C4'-P energy: -35.589
bonds (distance) P-C4' energy: -31.330
flat angles C4'-P-C4' energy: -37.503
flat angles P-C4'-P energy: -22.193
tors. eta vs tors. theta energy: -36.463
Dist. restrs. and SS energy: 13.728 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 458
Temperature: 1.150000
Total energy: -331.911742 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.911742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.887047 (E_RNA)
where:
Base-Base interactions energy: -227.538
where: short stacking energy: -105.964
Base-Backbone interact. energy: -0.972
local terms energy: -119.377322
where:
bonds (distance) C4'-P energy: -22.240
bonds (distance) P-C4' energy: -23.520
flat angles C4'-P-C4' energy: -30.814
flat angles P-C4'-P energy: -16.153
tors. eta vs tors. theta energy: -26.651
Dist. restrs. and SS energy: 15.975 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 458
Temperature: 1.200000
Total energy: -307.124641 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.124641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.664180 (E_RNA)
where:
Base-Base interactions energy: -195.606
where: short stacking energy: -84.719
Base-Backbone interact. energy: 3.489
local terms energy: -132.547524
where:
bonds (distance) C4'-P energy: -33.909
bonds (distance) P-C4' energy: -38.156
flat angles C4'-P-C4' energy: -22.571
flat angles P-C4'-P energy: -18.090
tors. eta vs tors. theta energy: -19.821
Dist. restrs. and SS energy: 17.540 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 458
Temperature: 1.250000
Total energy: -151.966385 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.966385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.635909 (E_RNA)
where:
Base-Base interactions energy: -78.915
where: short stacking energy: -35.515
Base-Backbone interact. energy: -0.829
local terms energy: -86.891785
where:
bonds (distance) C4'-P energy: -22.050
bonds (distance) P-C4' energy: -33.733
flat angles C4'-P-C4' energy: -26.529
flat angles P-C4'-P energy: -8.761
tors. eta vs tors. theta energy: 4.181
Dist. restrs. and SS energy: 14.670 (S_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: 458
Temperature: 1.300000
Total energy: -150.465398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -150.465398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -165.519100 (E_RNA)
where:
Base-Base interactions energy: -66.617
where: short stacking energy: -55.336
Base-Backbone interact. energy: 0.304
local terms energy: -99.206273
where:
bonds (distance) C4'-P energy: -25.906
bonds (distance) P-C4' energy: -22.668
flat angles C4'-P-C4' energy: -28.000
flat angles P-C4'-P energy: -13.767
tors. eta vs tors. theta energy: -8.864
Dist. restrs. and SS energy: 15.054 (S_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: 458
Temperature: 1.350000
Total energy: -145.103654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -145.103654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.976193 (E_RNA)
where:
Base-Base interactions energy: -67.674
where: short stacking energy: -40.954
Base-Backbone interact. energy: -1.492
local terms energy: -86.809834
where:
bonds (distance) C4'-P energy: -29.475
bonds (distance) P-C4' energy: -25.835
flat angles C4'-P-C4' energy: -24.767
flat angles P-C4'-P energy: -8.034
tors. eta vs tors. theta energy: 1.301
Dist. restrs. and SS energy: 10.873 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 459
Temperature: 0.900000
Total energy: -537.727514 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.727514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.409547 (E_RNA)
where:
Base-Base interactions energy: -384.336
where: short stacking energy: -149.826
Base-Backbone interact. energy: -1.066
local terms energy: -166.007074
where:
bonds (distance) C4'-P energy: -32.371
bonds (distance) P-C4' energy: -30.062
flat angles C4'-P-C4' energy: -35.495
flat angles P-C4'-P energy: -22.972
tors. eta vs tors. theta energy: -45.107
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: 459
Temperature: 0.950000
Total energy: -498.000931 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.000931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.186174 (E_RNA)
where:
Base-Base interactions energy: -356.272
where: short stacking energy: -132.692
Base-Backbone interact. energy: -1.729
local terms energy: -153.185180
where:
bonds (distance) C4'-P energy: -35.939
bonds (distance) P-C4' energy: -26.601
flat angles C4'-P-C4' energy: -34.245
flat angles P-C4'-P energy: -17.383
tors. eta vs tors. theta energy: -39.016
Dist. restrs. and SS energy: 13.185 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 459
Temperature: 1.000000
Total energy: -496.510530 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.510530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.591974 (E_RNA)
where:
Base-Base interactions energy: -355.971
where: short stacking energy: -142.321
Base-Backbone interact. energy: 1.284
local terms energy: -156.905197
where:
bonds (distance) C4'-P energy: -31.814
bonds (distance) P-C4' energy: -35.669
flat angles C4'-P-C4' energy: -32.294
flat angles P-C4'-P energy: -19.743
tors. eta vs tors. theta energy: -37.385
Dist. restrs. and SS energy: 15.081 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 459
Temperature: 1.050000
Total energy: -453.858788 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.858788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.954671 (E_RNA)
where:
Base-Base interactions energy: -322.534
where: short stacking energy: -125.839
Base-Backbone interact. energy: 0.015
local terms energy: -144.435581
where:
bonds (distance) C4'-P energy: -27.641
bonds (distance) P-C4' energy: -34.848
flat angles C4'-P-C4' energy: -29.446
flat angles P-C4'-P energy: -12.874
tors. eta vs tors. theta energy: -39.626
Dist. restrs. and SS energy: 13.096 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 459
Temperature: 1.100000
Total energy: -400.339384 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -400.339384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -413.547758 (E_RNA)
where:
Base-Base interactions energy: -274.878
where: short stacking energy: -125.567
Base-Backbone interact. energy: 2.435
local terms energy: -141.104901
where:
bonds (distance) C4'-P energy: -24.754
bonds (distance) P-C4' energy: -33.914
flat angles C4'-P-C4' energy: -32.570
flat angles P-C4'-P energy: -16.559
tors. eta vs tors. theta energy: -33.308
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: 6, replica: 7
=====================================
Write number: 459
Temperature: 1.150000
Total energy: -378.846390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.846390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.279613 (E_RNA)
where:
Base-Base interactions energy: -266.808
where: short stacking energy: -99.326
Base-Backbone interact. energy: -0.861
local terms energy: -120.610451
where:
bonds (distance) C4'-P energy: -27.068
bonds (distance) P-C4' energy: -29.627
flat angles C4'-P-C4' energy: -24.849
flat angles P-C4'-P energy: -16.232
tors. eta vs tors. theta energy: -22.834
Dist. restrs. and SS energy: 9.433 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 459
Temperature: 1.200000
Total energy: -293.575083 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.575083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -311.814056 (E_RNA)
where:
Base-Base interactions energy: -194.471
where: short stacking energy: -91.842
Base-Backbone interact. energy: 0.041
local terms energy: -117.874002
where:
bonds (distance) C4'-P energy: -24.356
bonds (distance) P-C4' energy: -29.195
flat angles C4'-P-C4' energy: -28.400
flat angles P-C4'-P energy: -15.782
tors. eta vs tors. theta energy: -20.142
Dist. restrs. and SS energy: 18.239 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 459
Temperature: 1.250000
Total energy: -179.571677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.571677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.740867 (E_RNA)
where:
Base-Base interactions energy: -75.736
where: short stacking energy: -54.660
Base-Backbone interact. energy: -0.452
local terms energy: -113.552682
where:
bonds (distance) C4'-P energy: -34.111
bonds (distance) P-C4' energy: -30.303
flat angles C4'-P-C4' energy: -20.505
flat angles P-C4'-P energy: -22.339
tors. eta vs tors. theta energy: -6.294
Dist. restrs. and SS energy: 10.169 (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: 8
=====================================
Write number: 459
Temperature: 1.300000
Total energy: -165.029683 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -165.029683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.460082 (E_RNA)
where:
Base-Base interactions energy: -91.506
where: short stacking energy: -41.494
Base-Backbone interact. energy: -0.804
local terms energy: -85.393804
where:
bonds (distance) C4'-P energy: -24.403
bonds (distance) P-C4' energy: -29.709
flat angles C4'-P-C4' energy: -24.587
flat angles P-C4'-P energy: -13.421
tors. eta vs tors. theta energy: 6.726
Dist. restrs. and SS energy: 12.430 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 459
Temperature: 1.350000
Total energy: -141.586308 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.586308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.823931 (E_RNA)
where:
Base-Base interactions energy: -80.172
where: short stacking energy: -31.562
Base-Backbone interact. energy: -1.979
local terms energy: -74.673321
where:
bonds (distance) C4'-P energy: -32.190
bonds (distance) P-C4' energy: -18.038
flat angles C4'-P-C4' energy: -11.795
flat angles P-C4'-P energy: -12.708
tors. eta vs tors. theta energy: 0.058
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 460
Temperature: 0.900000
Total energy: -515.656325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.656325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.649627 (E_RNA)
where:
Base-Base interactions energy: -373.787
where: short stacking energy: -126.012
Base-Backbone interact. energy: -1.769
local terms energy: -151.092735
where:
bonds (distance) C4'-P energy: -33.829
bonds (distance) P-C4' energy: -31.806
flat angles C4'-P-C4' energy: -26.276
flat angles P-C4'-P energy: -21.447
tors. eta vs tors. theta energy: -37.735
Dist. restrs. and SS energy: 10.993 (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: 9
=====================================
Write number: 460
Temperature: 0.950000
Total energy: -507.487158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.487158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.904270 (E_RNA)
where:
Base-Base interactions energy: -359.695
where: short stacking energy: -144.547
Base-Backbone interact. energy: -0.370
local terms energy: -160.839325
where:
bonds (distance) C4'-P energy: -30.972
bonds (distance) P-C4' energy: -36.094
flat angles C4'-P-C4' energy: -31.332
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -43.039
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: 3, replica: 10
=====================================
Write number: 460
Temperature: 1.000000
Total energy: -485.515015 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.515015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -499.950739 (E_RNA)
where:
Base-Base interactions energy: -341.889
where: short stacking energy: -124.137
Base-Backbone interact. energy: -1.700
local terms energy: -156.362115
where:
bonds (distance) C4'-P energy: -26.336
bonds (distance) P-C4' energy: -32.576
flat angles C4'-P-C4' energy: -36.199
flat angles P-C4'-P energy: -26.766
tors. eta vs tors. theta energy: -34.484
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: 4, replica: 4
=====================================
Write number: 460
Temperature: 1.050000
Total energy: -486.544435 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.544435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.479881 (E_RNA)
where:
Base-Base interactions energy: -336.780
where: short stacking energy: -129.335
Base-Backbone interact. energy: -1.145
local terms energy: -162.554688
where:
bonds (distance) C4'-P energy: -20.962
bonds (distance) P-C4' energy: -30.524
flat angles C4'-P-C4' energy: -38.021
flat angles P-C4'-P energy: -28.004
tors. eta vs tors. theta energy: -45.044
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: 5, replica: 7
=====================================
Write number: 460
Temperature: 1.100000
Total energy: -385.571772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.571772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.937930 (E_RNA)
where:
Base-Base interactions energy: -251.908
where: short stacking energy: -106.640
Base-Backbone interact. energy: -1.006
local terms energy: -143.024018
where:
bonds (distance) C4'-P energy: -27.931
bonds (distance) P-C4' energy: -29.824
flat angles C4'-P-C4' energy: -28.905
flat angles P-C4'-P energy: -25.957
tors. eta vs tors. theta energy: -30.406
Dist. restrs. and SS energy: 10.366 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 460
Temperature: 1.150000
Total energy: -347.931371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -347.931371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.255525 (E_RNA)
where:
Base-Base interactions energy: -237.217
where: short stacking energy: -112.933
Base-Backbone interact. energy: 1.165
local terms energy: -122.203730
where:
bonds (distance) C4'-P energy: -27.818
bonds (distance) P-C4' energy: -30.807
flat angles C4'-P-C4' energy: -22.370
flat angles P-C4'-P energy: -13.833
tors. eta vs tors. theta energy: -27.376
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: 7, replica: 2
=====================================
Write number: 460
Temperature: 1.200000
Total energy: -279.867282 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.867282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -293.483519 (E_RNA)
where:
Base-Base interactions energy: -165.300
where: short stacking energy: -79.095
Base-Backbone interact. energy: 2.683
local terms energy: -130.865848
where:
bonds (distance) C4'-P energy: -26.809
bonds (distance) P-C4' energy: -32.148
flat angles C4'-P-C4' energy: -31.147
flat angles P-C4'-P energy: -19.826
tors. eta vs tors. theta energy: -20.937
Dist. restrs. and SS energy: 13.616 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 460
Temperature: 1.250000
Total energy: -170.542943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -170.542943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.231537 (E_RNA)
where:
Base-Base interactions energy: -78.362
where: short stacking energy: -48.576
Base-Backbone interact. energy: 1.087
local terms energy: -108.955954
where:
bonds (distance) C4'-P energy: -28.007
bonds (distance) P-C4' energy: -34.244
flat angles C4'-P-C4' energy: -20.277
flat angles P-C4'-P energy: -19.307
tors. eta vs tors. theta energy: -7.122
Dist. restrs. and SS energy: 15.689 (S_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: 460
Temperature: 1.300000
Total energy: -178.417980 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.417980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.343755 (E_RNA)
where:
Base-Base interactions energy: -103.447
where: short stacking energy: -48.250
Base-Backbone interact. energy: -0.875
local terms energy: -88.020896
where:
bonds (distance) C4'-P energy: -27.462
bonds (distance) P-C4' energy: -26.850
flat angles C4'-P-C4' energy: -18.866
flat angles P-C4'-P energy: -13.970
tors. eta vs tors. theta energy: -0.872
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: 10, replica: 6
=====================================
Write number: 460
Temperature: 1.350000
Total energy: -141.168242 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.168242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.516757 (E_RNA)
where:
Base-Base interactions energy: -78.198
where: short stacking energy: -41.615
Base-Backbone interact. energy: -1.569
local terms energy: -78.750154
where:
bonds (distance) C4'-P energy: -18.754
bonds (distance) P-C4' energy: -29.611
flat angles C4'-P-C4' energy: -23.753
flat angles P-C4'-P energy: -14.694
tors. eta vs tors. theta energy: 8.062
Dist. restrs. and SS energy: 17.349 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 461
Temperature: 0.900000
Total energy: -522.582534 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.582534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.923625 (E_RNA)
where:
Base-Base interactions energy: -378.551
where: short stacking energy: -141.353
Base-Backbone interact. energy: -1.491
local terms energy: -156.882234
where:
bonds (distance) C4'-P energy: -35.535
bonds (distance) P-C4' energy: -25.997
flat angles C4'-P-C4' energy: -37.655
flat angles P-C4'-P energy: -17.379
tors. eta vs tors. theta energy: -40.316
Dist. restrs. and SS energy: 14.341 (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: 10
=====================================
Write number: 461
Temperature: 0.950000
Total energy: -493.368712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.368712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.377963 (E_RNA)
where:
Base-Base interactions energy: -347.290
where: short stacking energy: -144.452
Base-Backbone interact. energy: -1.269
local terms energy: -157.819161
where:
bonds (distance) C4'-P energy: -28.530
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -35.579
flat angles P-C4'-P energy: -21.399
tors. eta vs tors. theta energy: -38.554
Dist. restrs. and SS energy: 13.009 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 461
Temperature: 1.000000
Total energy: -504.910342 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.910342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.304539 (E_RNA)
where:
Base-Base interactions energy: -351.554
where: short stacking energy: -150.983
Base-Backbone interact. energy: -1.303
local terms energy: -165.447186
where:
bonds (distance) C4'-P energy: -27.391
bonds (distance) P-C4' energy: -29.875
flat angles C4'-P-C4' energy: -38.289
flat angles P-C4'-P energy: -21.050
tors. eta vs tors. theta energy: -48.842
Dist. restrs. and SS energy: 13.394 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 461
Temperature: 1.050000
Total energy: -451.117544 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.117544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.351077 (E_RNA)
where:
Base-Base interactions energy: -298.932
where: short stacking energy: -121.340
Base-Backbone interact. energy: -1.642
local terms energy: -163.387084
where:
bonds (distance) C4'-P energy: -29.846
bonds (distance) P-C4' energy: -37.926
flat angles C4'-P-C4' energy: -34.810
flat angles P-C4'-P energy: -20.807
tors. eta vs tors. theta energy: -39.998
Dist. restrs. and SS energy: 12.234 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 461
Temperature: 1.100000
Total energy: -356.380568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -356.380568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -370.979175 (E_RNA)
where:
Base-Base interactions energy: -230.649
where: short stacking energy: -98.935
Base-Backbone interact. energy: -0.505
local terms energy: -140.077971
where:
bonds (distance) C4'-P energy: -28.790
bonds (distance) P-C4' energy: -35.180
flat angles C4'-P-C4' energy: -36.415
flat angles P-C4'-P energy: -23.090
tors. eta vs tors. theta energy: -16.603
Dist. restrs. and SS energy: 14.599 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 461
Temperature: 1.150000
Total energy: -376.266998 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -376.266998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.087260 (E_RNA)
where:
Base-Base interactions energy: -255.089
where: short stacking energy: -107.732
Base-Backbone interact. energy: -1.185
local terms energy: -131.813725
where:
bonds (distance) C4'-P energy: -34.001
bonds (distance) P-C4' energy: -31.087
flat angles C4'-P-C4' energy: -30.460
flat angles P-C4'-P energy: -9.441
tors. eta vs tors. theta energy: -26.824
Dist. restrs. and SS energy: 11.820 (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: 2
=====================================
Write number: 461
Temperature: 1.200000
Total energy: -330.116034 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.116034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.537643 (E_RNA)
where:
Base-Base interactions energy: -219.835
where: short stacking energy: -91.017
Base-Backbone interact. energy: 0.855
local terms energy: -124.886799
where:
bonds (distance) C4'-P energy: -23.990
bonds (distance) P-C4' energy: -25.024
flat angles C4'-P-C4' energy: -32.929
flat angles P-C4'-P energy: -18.315
tors. eta vs tors. theta energy: -24.628
Dist. restrs. and SS energy: 13.422 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 461
Temperature: 1.250000
Total energy: -155.137241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -155.137241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.166564 (E_RNA)
where:
Base-Base interactions energy: -74.649
where: short stacking energy: -63.463
Base-Backbone interact. energy: 0.441
local terms energy: -97.958000
where:
bonds (distance) C4'-P energy: -22.327
bonds (distance) P-C4' energy: -28.074
flat angles C4'-P-C4' energy: -26.945
flat angles P-C4'-P energy: -15.380
tors. eta vs tors. theta energy: -5.232
Dist. restrs. and SS energy: 17.029 (S_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: 461
Temperature: 1.300000
Total energy: -163.885697 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.885697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.675329 (E_RNA)
where:
Base-Base interactions energy: -81.888
where: short stacking energy: -55.600
Base-Backbone interact. energy: -0.294
local terms energy: -103.394039
where:
bonds (distance) C4'-P energy: -29.540
bonds (distance) P-C4' energy: -26.528
flat angles C4'-P-C4' energy: -20.859
flat angles P-C4'-P energy: -17.883
tors. eta vs tors. theta energy: -8.584
Dist. restrs. and SS energy: 18.790 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 2.900 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 461
Temperature: 1.350000
Total energy: -135.890447 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.890447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.425078 (E_RNA)
where:
Base-Base interactions energy: -58.640
where: short stacking energy: -38.442
Base-Backbone interact. energy: 1.772
local terms energy: -93.557125
where:
bonds (distance) C4'-P energy: -20.451
bonds (distance) P-C4' energy: -25.535
flat angles C4'-P-C4' energy: -30.395
flat angles P-C4'-P energy: -14.813
tors. eta vs tors. theta energy: -2.364
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 462
Temperature: 0.900000
Total energy: -522.612583 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.612583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.536800 (E_RNA)
where:
Base-Base interactions energy: -383.894
where: short stacking energy: -143.340
Base-Backbone interact. energy: -1.478
local terms energy: -153.165254
where:
bonds (distance) C4'-P energy: -22.895
bonds (distance) P-C4' energy: -34.631
flat angles C4'-P-C4' energy: -37.300
flat angles P-C4'-P energy: -19.884
tors. eta vs tors. theta energy: -38.455
Dist. restrs. and SS energy: 15.924 (S_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: 462
Temperature: 0.950000
Total energy: -483.882978 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.882978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.194351 (E_RNA)
where:
Base-Base interactions energy: -345.361
where: short stacking energy: -126.720
Base-Backbone interact. energy: 1.502
local terms energy: -154.334758
where:
bonds (distance) C4'-P energy: -27.669
bonds (distance) P-C4' energy: -32.571
flat angles C4'-P-C4' energy: -39.803
flat angles P-C4'-P energy: -22.219
tors. eta vs tors. theta energy: -32.073
Dist. restrs. and SS energy: 14.311 (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: 9
=====================================
Write number: 462
Temperature: 1.000000
Total energy: -484.261408 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.261408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.227953 (E_RNA)
where:
Base-Base interactions energy: -338.160
where: short stacking energy: -143.837
Base-Backbone interact. energy: -0.767
local terms energy: -159.300890
where:
bonds (distance) C4'-P energy: -30.743
bonds (distance) P-C4' energy: -26.485
flat angles C4'-P-C4' energy: -35.932
flat angles P-C4'-P energy: -22.699
tors. eta vs tors. theta energy: -43.443
Dist. restrs. and SS energy: 13.967 (S_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: 462
Temperature: 1.050000
Total energy: -430.036995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -430.036995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -443.534849 (E_RNA)
where:
Base-Base interactions energy: -288.105
where: short stacking energy: -111.388
Base-Backbone interact. energy: -1.305
local terms energy: -154.262421
where:
bonds (distance) C4'-P energy: -33.353
bonds (distance) P-C4' energy: -30.254
flat angles C4'-P-C4' energy: -31.061
flat angles P-C4'-P energy: -28.048
tors. eta vs tors. theta energy: -31.547
Dist. restrs. and SS energy: 13.498 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 462
Temperature: 1.100000
Total energy: -389.709640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -389.709640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -399.746841 (E_RNA)
where:
Base-Base interactions energy: -263.442
where: short stacking energy: -117.408
Base-Backbone interact. energy: -0.661
local terms energy: -135.644357
where:
bonds (distance) C4'-P energy: -34.885
bonds (distance) P-C4' energy: -30.605
flat angles C4'-P-C4' energy: -21.226
flat angles P-C4'-P energy: -21.584
tors. eta vs tors. theta energy: -27.345
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: 6, replica: 7
=====================================
Write number: 462
Temperature: 1.150000
Total energy: -368.758738 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -368.758738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -382.072456 (E_RNA)
where:
Base-Base interactions energy: -256.968
where: short stacking energy: -102.477
Base-Backbone interact. energy: -2.027
local terms energy: -123.078162
where:
bonds (distance) C4'-P energy: -24.039
bonds (distance) P-C4' energy: -29.977
flat angles C4'-P-C4' energy: -32.107
flat angles P-C4'-P energy: -20.599
tors. eta vs tors. theta energy: -16.356
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: 7, replica: 2
=====================================
Write number: 462
Temperature: 1.200000
Total energy: -293.679421 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.679421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -310.349421 (E_RNA)
where:
Base-Base interactions energy: -196.463
where: short stacking energy: -79.569
Base-Backbone interact. energy: 0.100
local terms energy: -113.986844
where:
bonds (distance) C4'-P energy: -22.216
bonds (distance) P-C4' energy: -31.782
flat angles C4'-P-C4' energy: -27.903
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -13.639
Dist. restrs. and SS energy: 16.670 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 462
Temperature: 1.250000
Total energy: -181.847313 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -181.847313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -192.020813 (E_RNA)
where:
Base-Base interactions energy: -89.652
where: short stacking energy: -51.699
Base-Backbone interact. energy: -0.806
local terms energy: -101.561830
where:
bonds (distance) C4'-P energy: -35.862
bonds (distance) P-C4' energy: -24.390
flat angles C4'-P-C4' energy: -27.272
flat angles P-C4'-P energy: -11.518
tors. eta vs tors. theta energy: -2.521
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: 9, replica: 8
=====================================
Write number: 462
Temperature: 1.300000
Total energy: -141.584412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.584412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.318933 (E_RNA)
where:
Base-Base interactions energy: -52.863
where: short stacking energy: -35.787
Base-Backbone interact. energy: -1.783
local terms energy: -100.672518
where:
bonds (distance) C4'-P energy: -30.848
bonds (distance) P-C4' energy: -34.070
flat angles C4'-P-C4' energy: -30.761
flat angles P-C4'-P energy: -6.242
tors. eta vs tors. theta energy: 1.249
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: 10, replica: 6
=====================================
Write number: 462
Temperature: 1.350000
Total energy: -123.961175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -123.961175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -140.390565 (E_RNA)
where:
Base-Base interactions energy: -47.578
where: short stacking energy: -42.452
Base-Backbone interact. energy: -0.403
local terms energy: -92.409445
where:
bonds (distance) C4'-P energy: -28.407
bonds (distance) P-C4' energy: -34.462
flat angles C4'-P-C4' energy: -22.442
flat angles P-C4'-P energy: -7.811
tors. eta vs tors. theta energy: 0.713
Dist. restrs. and SS energy: 16.429 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 463
Temperature: 0.900000
Total energy: -539.640786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -539.640786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -551.796209 (E_RNA)
where:
Base-Base interactions energy: -378.469
where: short stacking energy: -131.954
Base-Backbone interact. energy: -2.117
local terms energy: -171.209767
where:
bonds (distance) C4'-P energy: -31.757
bonds (distance) P-C4' energy: -39.765
flat angles C4'-P-C4' energy: -33.443
flat angles P-C4'-P energy: -26.766
tors. eta vs tors. theta energy: -39.479
Dist. restrs. and SS energy: 12.155 (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: 9
=====================================
Write number: 463
Temperature: 0.950000
Total energy: -488.017006 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.017006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.281128 (E_RNA)
where:
Base-Base interactions energy: -336.273
where: short stacking energy: -143.016
Base-Backbone interact. energy: -0.906
local terms energy: -166.930772
where:
bonds (distance) C4'-P energy: -32.037
bonds (distance) P-C4' energy: -37.866
flat angles C4'-P-C4' energy: -29.985
flat angles P-C4'-P energy: -26.106
tors. eta vs tors. theta energy: -40.936
Dist. restrs. and SS energy: 15.264 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.829 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 463
Temperature: 1.000000
Total energy: -467.125403 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.125403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -482.137896 (E_RNA)
where:
Base-Base interactions energy: -335.096
where: short stacking energy: -131.577
Base-Backbone interact. energy: 3.023
local terms energy: -150.065499
where:
bonds (distance) C4'-P energy: -33.140
bonds (distance) P-C4' energy: -34.408
flat angles C4'-P-C4' energy: -25.055
flat angles P-C4'-P energy: -23.897
tors. eta vs tors. theta energy: -33.566
Dist. restrs. and SS energy: 15.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 463
Temperature: 1.050000
Total energy: -446.944887 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -446.944887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -461.369220 (E_RNA)
where:
Base-Base interactions energy: -306.536
where: short stacking energy: -120.150
Base-Backbone interact. energy: -0.209
local terms energy: -154.623850
where:
bonds (distance) C4'-P energy: -32.674
bonds (distance) P-C4' energy: -31.229
flat angles C4'-P-C4' energy: -31.737
flat angles P-C4'-P energy: -23.234
tors. eta vs tors. theta energy: -35.750
Dist. restrs. and SS energy: 14.424 (S_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: 463
Temperature: 1.100000
Total energy: -386.758451 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.758451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -395.430953 (E_RNA)
where:
Base-Base interactions energy: -254.124
where: short stacking energy: -119.249
Base-Backbone interact. energy: 0.442
local terms energy: -141.749452
where:
bonds (distance) C4'-P energy: -33.094
bonds (distance) P-C4' energy: -26.431
flat angles C4'-P-C4' energy: -35.478
flat angles P-C4'-P energy: -19.542
tors. eta vs tors. theta energy: -27.204
Dist. restrs. and SS energy: 8.673 (S_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: 463
Temperature: 1.150000
Total energy: -386.062965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.062965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -398.377282 (E_RNA)
where:
Base-Base interactions energy: -267.154
where: short stacking energy: -93.176
Base-Backbone interact. energy: -3.557
local terms energy: -127.666425
where:
bonds (distance) C4'-P energy: -24.797
bonds (distance) P-C4' energy: -24.601
flat angles C4'-P-C4' energy: -35.946
flat angles P-C4'-P energy: -17.625
tors. eta vs tors. theta energy: -24.697
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: 7, replica: 2
=====================================
Write number: 463
Temperature: 1.200000
Total energy: -301.070327 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -301.070327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -314.416920 (E_RNA)
where:
Base-Base interactions energy: -193.902
where: short stacking energy: -83.805
Base-Backbone interact. energy: -0.389
local terms energy: -121.406190
where:
bonds (distance) C4'-P energy: -29.510
bonds (distance) P-C4' energy: -32.788
flat angles C4'-P-C4' energy: -28.780
flat angles P-C4'-P energy: -15.675
tors. eta vs tors. theta energy: -14.653
Dist. restrs. and SS energy: 13.347 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 463
Temperature: 1.250000
Total energy: -167.152917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.152917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.047860 (E_RNA)
where:
Base-Base interactions energy: -90.647
where: short stacking energy: -34.740
Base-Backbone interact. energy: -0.192
local terms energy: -91.209446
where:
bonds (distance) C4'-P energy: -23.451
bonds (distance) P-C4' energy: -28.795
flat angles C4'-P-C4' energy: -25.198
flat angles P-C4'-P energy: -14.514
tors. eta vs tors. theta energy: 0.749
Dist. restrs. and SS energy: 14.895 (S_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: 463
Temperature: 1.300000
Total energy: -143.808482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.808482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.217378 (E_RNA)
where:
Base-Base interactions energy: -62.542
where: short stacking energy: -22.165
Base-Backbone interact. energy: -1.400
local terms energy: -92.274971
where:
bonds (distance) C4'-P energy: -18.234
bonds (distance) P-C4' energy: -33.396
flat angles C4'-P-C4' energy: -31.135
flat angles P-C4'-P energy: -14.403
tors. eta vs tors. theta energy: 4.893
Dist. restrs. and SS energy: 12.409 (S_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: 463
Temperature: 1.350000
Total energy: -139.111293 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.111293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.773917 (E_RNA)
where:
Base-Base interactions energy: -55.040
where: short stacking energy: -34.519
Base-Backbone interact. energy: -0.333
local terms energy: -102.400922
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -32.424
flat angles C4'-P-C4' energy: -22.736
flat angles P-C4'-P energy: -17.536
tors. eta vs tors. theta energy: -1.676
Dist. restrs. and SS energy: 18.663 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 464
Temperature: 0.900000
Total energy: -523.909153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.909153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.795243 (E_RNA)
where:
Base-Base interactions energy: -372.179
where: short stacking energy: -158.570
Base-Backbone interact. energy: -0.328
local terms energy: -165.288220
where:
bonds (distance) C4'-P energy: -29.705
bonds (distance) P-C4' energy: -30.663
flat angles C4'-P-C4' energy: -33.878
flat angles P-C4'-P energy: -24.936
tors. eta vs tors. theta energy: -46.107
Dist. restrs. and SS energy: 13.886 (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: 1
=====================================
Write number: 464
Temperature: 0.950000
Total energy: -541.044189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -541.044189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.498642 (E_RNA)
where:
Base-Base interactions energy: -382.547
where: short stacking energy: -143.290
Base-Backbone interact. energy: -1.589
local terms energy: -168.362252
where:
bonds (distance) C4'-P energy: -29.378
bonds (distance) P-C4' energy: -37.063
flat angles C4'-P-C4' energy: -37.228
flat angles P-C4'-P energy: -24.650
tors. eta vs tors. theta energy: -40.044
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: 4
=====================================
Write number: 464
Temperature: 1.000000
Total energy: -495.449527 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.449527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.245641 (E_RNA)
where:
Base-Base interactions energy: -344.606
where: short stacking energy: -157.881
Base-Backbone interact. energy: -0.143
local terms energy: -167.497202
where:
bonds (distance) C4'-P energy: -34.212
bonds (distance) P-C4' energy: -23.675
flat angles C4'-P-C4' energy: -34.767
flat angles P-C4'-P energy: -25.257
tors. eta vs tors. theta energy: -49.587
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: 4, replica: 10
=====================================
Write number: 464
Temperature: 1.050000
Total energy: -463.780747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -463.780747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -476.978913 (E_RNA)
where:
Base-Base interactions energy: -334.524
where: short stacking energy: -132.706
Base-Backbone interact. energy: -0.261
local terms energy: -142.194510
where:
bonds (distance) C4'-P energy: -27.773
bonds (distance) P-C4' energy: -28.058
flat angles C4'-P-C4' energy: -35.278
flat angles P-C4'-P energy: -19.165
tors. eta vs tors. theta energy: -31.921
Dist. restrs. and SS energy: 13.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 464
Temperature: 1.100000
Total energy: -392.232139 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -392.232139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.005763 (E_RNA)
where:
Base-Base interactions energy: -255.384
where: short stacking energy: -106.086
Base-Backbone interact. energy: -1.521
local terms energy: -149.101123
where:
bonds (distance) C4'-P energy: -37.659
bonds (distance) P-C4' energy: -31.046
flat angles C4'-P-C4' energy: -26.500
flat angles P-C4'-P energy: -23.812
tors. eta vs tors. theta energy: -30.083
Dist. restrs. and SS energy: 13.774 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 464
Temperature: 1.150000
Total energy: -330.781020 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -330.781020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.646040 (E_RNA)
where:
Base-Base interactions energy: -226.791
where: short stacking energy: -95.285
Base-Backbone interact. energy: -1.279
local terms energy: -114.576228
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -28.982
flat angles C4'-P-C4' energy: -30.722
flat angles P-C4'-P energy: -19.991
tors. eta vs tors. theta energy: -15.144
Dist. restrs. and SS energy: 11.865 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 464
Temperature: 1.200000
Total energy: -276.783240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -276.783240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -289.379157 (E_RNA)
where:
Base-Base interactions energy: -179.482
where: short stacking energy: -76.053
Base-Backbone interact. energy: -0.630
local terms energy: -110.259193
where:
bonds (distance) C4'-P energy: -28.166
bonds (distance) P-C4' energy: -27.425
flat angles C4'-P-C4' energy: -23.709
flat angles P-C4'-P energy: -14.900
tors. eta vs tors. theta energy: -16.060
Dist. restrs. and SS energy: 12.596 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.992 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 464
Temperature: 1.250000
Total energy: -161.964092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.964092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.351616 (E_RNA)
where:
Base-Base interactions energy: -72.643
where: short stacking energy: -57.551
Base-Backbone interact. energy: 3.094
local terms energy: -111.802391
where:
bonds (distance) C4'-P energy: -21.815
bonds (distance) P-C4' energy: -28.069
flat angles C4'-P-C4' energy: -26.786
flat angles P-C4'-P energy: -24.494
tors. eta vs tors. theta energy: -10.639
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: 9, replica: 6
=====================================
Write number: 464
Temperature: 1.300000
Total energy: -175.184665 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -175.184665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.080754 (E_RNA)
where:
Base-Base interactions energy: -84.752
where: short stacking energy: -40.528
Base-Backbone interact. energy: -0.916
local terms energy: -101.412735
where:
bonds (distance) C4'-P energy: -29.381
bonds (distance) P-C4' energy: -27.535
flat angles C4'-P-C4' energy: -24.638
flat angles P-C4'-P energy: -18.108
tors. eta vs tors. theta energy: -1.751
Dist. restrs. and SS energy: 11.896 (S_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: 464
Temperature: 1.350000
Total energy: -141.814042 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.814042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.302526 (E_RNA)
where:
Base-Base interactions energy: -83.756
where: short stacking energy: -52.594
Base-Backbone interact. energy: 1.194
local terms energy: -74.740794
where:
bonds (distance) C4'-P energy: -23.848
bonds (distance) P-C4' energy: -25.389
flat angles C4'-P-C4' energy: -28.972
flat angles P-C4'-P energy: 1.309
tors. eta vs tors. theta energy: 2.159
Dist. restrs. and SS energy: 15.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 9
=====================================
Write number: 465
Temperature: 0.900000
Total energy: -517.081962 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -517.081962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.879430 (E_RNA)
where:
Base-Base interactions energy: -360.926
where: short stacking energy: -153.811
Base-Backbone interact. energy: -0.590
local terms energy: -173.499722
where:
bonds (distance) C4'-P energy: -28.811
bonds (distance) P-C4' energy: -37.063
flat angles C4'-P-C4' energy: -36.090
flat angles P-C4'-P energy: -23.774
tors. eta vs tors. theta energy: -47.762
Dist. restrs. and SS energy: 17.797 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 465
Temperature: 0.950000
Total energy: -524.359705 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.359705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.535404 (E_RNA)
where:
Base-Base interactions energy: -373.588
where: short stacking energy: -140.106
Base-Backbone interact. energy: -1.374
local terms energy: -164.147119
where:
bonds (distance) C4'-P energy: -26.233
bonds (distance) P-C4' energy: -40.158
flat angles C4'-P-C4' energy: -32.218
flat angles P-C4'-P energy: -25.365
tors. eta vs tors. theta energy: -40.173
Dist. restrs. and SS energy: 13.176 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.574 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 465
Temperature: 1.000000
Total energy: -468.008024 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.008024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -483.923297 (E_RNA)
where:
Base-Base interactions energy: -315.616
where: short stacking energy: -131.836
Base-Backbone interact. energy: -0.718
local terms energy: -167.588988
where:
bonds (distance) C4'-P energy: -36.271
bonds (distance) P-C4' energy: -29.544
flat angles C4'-P-C4' energy: -33.949
flat angles P-C4'-P energy: -25.337
tors. eta vs tors. theta energy: -42.488
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: 10
=====================================
Write number: 465
Temperature: 1.050000
Total energy: -449.578854 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.578854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -462.139322 (E_RNA)
where:
Base-Base interactions energy: -315.830
where: short stacking energy: -132.031
Base-Backbone interact. energy: 1.977
local terms energy: -148.286304
where:
bonds (distance) C4'-P energy: -27.212
bonds (distance) P-C4' energy: -34.550
flat angles C4'-P-C4' energy: -35.438
flat angles P-C4'-P energy: -19.413
tors. eta vs tors. theta energy: -31.673
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: 5, replica: 3
=====================================
Write number: 465
Temperature: 1.100000
Total energy: -425.615012 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.615012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.857650 (E_RNA)
where:
Base-Base interactions energy: -283.421
where: short stacking energy: -117.289
Base-Backbone interact. energy: -1.059
local terms energy: -150.377839
where:
bonds (distance) C4'-P energy: -26.644
bonds (distance) P-C4' energy: -35.302
flat angles C4'-P-C4' energy: -25.336
flat angles P-C4'-P energy: -25.182
tors. eta vs tors. theta energy: -37.913
Dist. restrs. and SS energy: 9.243 (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: 7
=====================================
Write number: 465
Temperature: 1.150000
Total energy: -382.099732 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.099732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -400.512422 (E_RNA)
where:
Base-Base interactions energy: -257.038
where: short stacking energy: -111.886
Base-Backbone interact. energy: -0.306
local terms energy: -143.168235
where:
bonds (distance) C4'-P energy: -27.528
bonds (distance) P-C4' energy: -33.183
flat angles C4'-P-C4' energy: -31.419
flat angles P-C4'-P energy: -25.192
tors. eta vs tors. theta energy: -25.846
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: 7, replica: 2
=====================================
Write number: 465
Temperature: 1.200000
Total energy: -280.753870 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -280.753870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -296.418940 (E_RNA)
where:
Base-Base interactions energy: -167.190
where: short stacking energy: -62.690
Base-Backbone interact. energy: 1.735
local terms energy: -131.523302
where:
bonds (distance) C4'-P energy: -30.302
bonds (distance) P-C4' energy: -33.230
flat angles C4'-P-C4' energy: -32.984
flat angles P-C4'-P energy: -19.518
tors. eta vs tors. theta energy: -15.489
Dist. restrs. and SS energy: 15.665 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.560 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 465
Temperature: 1.250000
Total energy: -248.734571 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.734571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -254.634024 (E_RNA)
where:
Base-Base interactions energy: -145.558
where: short stacking energy: -57.555
Base-Backbone interact. energy: -1.827
local terms energy: -107.248591
where:
bonds (distance) C4'-P energy: -27.095
bonds (distance) P-C4' energy: -30.699
flat angles C4'-P-C4' energy: -25.390
flat angles P-C4'-P energy: -20.396
tors. eta vs tors. theta energy: -3.668
Dist. restrs. and SS energy: 5.899 (S_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: 465
Temperature: 1.300000
Total energy: -166.567352 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -166.567352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.154204 (E_RNA)
where:
Base-Base interactions energy: -79.265
where: short stacking energy: -39.574
Base-Backbone interact. energy: -1.184
local terms energy: -97.705521
where:
bonds (distance) C4'-P energy: -26.320
bonds (distance) P-C4' energy: -37.855
flat angles C4'-P-C4' energy: -18.074
flat angles P-C4'-P energy: -18.834
tors. eta vs tors. theta energy: 3.377
Dist. restrs. and SS energy: 11.587 (S_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: 465
Temperature: 1.350000
Total energy: -183.632761 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.632761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -194.580644 (E_RNA)
where:
Base-Base interactions energy: -88.389
where: short stacking energy: -41.880
Base-Backbone interact. energy: 0.443
local terms energy: -106.634257
where:
bonds (distance) C4'-P energy: -29.158
bonds (distance) P-C4' energy: -27.475
flat angles C4'-P-C4' energy: -25.002
flat angles P-C4'-P energy: -21.164
tors. eta vs tors. theta energy: -3.835
Dist. restrs. and SS energy: 10.948 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 466
Temperature: 0.900000
Total energy: -535.919375 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -535.919375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.121962 (E_RNA)
where:
Base-Base interactions energy: -387.152
where: short stacking energy: -133.607
Base-Backbone interact. energy: -1.548
local terms energy: -160.422118
where:
bonds (distance) C4'-P energy: -27.590
bonds (distance) P-C4' energy: -34.874
flat angles C4'-P-C4' energy: -34.305
flat angles P-C4'-P energy: -18.998
tors. eta vs tors. theta energy: -44.655
Dist. restrs. and SS energy: 13.203 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 466
Temperature: 0.950000
Total energy: -504.142067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.142067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.093015 (E_RNA)
where:
Base-Base interactions energy: -354.163
where: short stacking energy: -146.724
Base-Backbone interact. energy: 0.614
local terms energy: -165.543510
where:
bonds (distance) C4'-P energy: -30.296
bonds (distance) P-C4' energy: -32.822
flat angles C4'-P-C4' energy: -37.598
flat angles P-C4'-P energy: -23.470
tors. eta vs tors. theta energy: -41.357
Dist. restrs. and SS energy: 14.951 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 466
Temperature: 1.000000
Total energy: -478.500927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.500927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.625718 (E_RNA)
where:
Base-Base interactions energy: -320.113
where: short stacking energy: -145.380
Base-Backbone interact. energy: -1.030
local terms energy: -172.482959
where:
bonds (distance) C4'-P energy: -34.729
bonds (distance) P-C4' energy: -35.685
flat angles C4'-P-C4' energy: -29.400
flat angles P-C4'-P energy: -25.204
tors. eta vs tors. theta energy: -47.465
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: 4, replica: 10
=====================================
Write number: 466
Temperature: 1.050000
Total energy: -423.580760 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -423.580760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -439.834976 (E_RNA)
where:
Base-Base interactions energy: -285.567
where: short stacking energy: -110.464
Base-Backbone interact. energy: -0.938
local terms energy: -153.329833
where:
bonds (distance) C4'-P energy: -32.129
bonds (distance) P-C4' energy: -29.341
flat angles C4'-P-C4' energy: -37.614
flat angles P-C4'-P energy: -26.459
tors. eta vs tors. theta energy: -27.787
Dist. restrs. and SS energy: 16.254 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 466
Temperature: 1.100000
Total energy: -391.015640 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.015640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -406.362001 (E_RNA)
where:
Base-Base interactions energy: -260.461
where: short stacking energy: -124.242
Base-Backbone interact. energy: 4.577
local terms energy: -150.495879
where:
bonds (distance) C4'-P energy: -28.700
bonds (distance) P-C4' energy: -29.828
flat angles C4'-P-C4' energy: -32.494
flat angles P-C4'-P energy: -23.824
tors. eta vs tors. theta energy: -35.650
Dist. restrs. and SS energy: 15.346 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 466
Temperature: 1.150000
Total energy: -418.721754 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.721754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -425.863141 (E_RNA)
where:
Base-Base interactions energy: -284.918
where: short stacking energy: -113.331
Base-Backbone interact. energy: -0.949
local terms energy: -139.996170
where:
bonds (distance) C4'-P energy: -27.114
bonds (distance) P-C4' energy: -29.356
flat angles C4'-P-C4' energy: -28.980
flat angles P-C4'-P energy: -19.080
tors. eta vs tors. theta energy: -35.466
Dist. restrs. and SS energy: 7.141 (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: 2
=====================================
Write number: 466
Temperature: 1.200000
Total energy: -308.720710 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.720710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -332.707740 (E_RNA)
where:
Base-Base interactions energy: -204.367
where: short stacking energy: -90.107
Base-Backbone interact. energy: -2.207
local terms energy: -127.210190
where:
bonds (distance) C4'-P energy: -26.307
bonds (distance) P-C4' energy: -26.111
flat angles C4'-P-C4' energy: -23.237
flat angles P-C4'-P energy: -26.530
tors. eta vs tors. theta energy: -25.025
Dist. restrs. and SS energy: 23.987 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 466
Temperature: 1.250000
Total energy: -320.789100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.789100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -329.135675 (E_RNA)
where:
Base-Base interactions energy: -194.358
where: short stacking energy: -93.810
Base-Backbone interact. energy: -0.308
local terms energy: -134.469712
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -27.260
flat angles C4'-P-C4' energy: -33.564
flat angles P-C4'-P energy: -18.430
tors. eta vs tors. theta energy: -27.510
Dist. restrs. and SS energy: 8.347 (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: 5
=====================================
Write number: 466
Temperature: 1.300000
Total energy: -151.105492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.105492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.312684 (E_RNA)
where:
Base-Base interactions energy: -65.443
where: short stacking energy: -44.978
Base-Backbone interact. energy: 0.640
local terms energy: -96.509734
where:
bonds (distance) C4'-P energy: -26.955
bonds (distance) P-C4' energy: -31.374
flat angles C4'-P-C4' energy: -26.586
flat angles P-C4'-P energy: -10.684
tors. eta vs tors. theta energy: -0.911
Dist. restrs. and SS energy: 10.207 (S_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: 466
Temperature: 1.350000
Total energy: -158.548624 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -158.548624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.016263 (E_RNA)
where:
Base-Base interactions energy: -79.315
where: short stacking energy: -39.893
Base-Backbone interact. energy: 1.956
local terms energy: -97.657677
where:
bonds (distance) C4'-P energy: -29.402
bonds (distance) P-C4' energy: -25.239
flat angles C4'-P-C4' energy: -33.034
flat angles P-C4'-P energy: -13.403
tors. eta vs tors. theta energy: 3.420
Dist. restrs. and SS energy: 16.468 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 467
Temperature: 0.900000
Total energy: -538.647283 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.647283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -549.604676 (E_RNA)
where:
Base-Base interactions energy: -379.873
where: short stacking energy: -143.195
Base-Backbone interact. energy: -1.665
local terms energy: -168.066903
where:
bonds (distance) C4'-P energy: -32.944
bonds (distance) P-C4' energy: -32.287
flat angles C4'-P-C4' energy: -38.098
flat angles P-C4'-P energy: -23.910
tors. eta vs tors. theta energy: -40.828
Dist. restrs. and SS energy: 10.957 (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: 4
=====================================
Write number: 467
Temperature: 0.950000
Total energy: -489.368312 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.368312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.964955 (E_RNA)
where:
Base-Base interactions energy: -347.427
where: short stacking energy: -150.729
Base-Backbone interact. energy: 2.867
local terms energy: -159.498181
where:
bonds (distance) C4'-P energy: -27.339
bonds (distance) P-C4' energy: -28.527
flat angles C4'-P-C4' energy: -36.967
flat angles P-C4'-P energy: -23.809
tors. eta vs tors. theta energy: -42.857
Dist. restrs. and SS energy: 14.597 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 467
Temperature: 1.000000
Total energy: -467.475510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.475510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.393420 (E_RNA)
where:
Base-Base interactions energy: -323.126
where: short stacking energy: -137.639
Base-Backbone interact. energy: -0.427
local terms energy: -155.840916
where:
bonds (distance) C4'-P energy: -26.633
bonds (distance) P-C4' energy: -35.644
flat angles C4'-P-C4' energy: -34.180
flat angles P-C4'-P energy: -21.774
tors. eta vs tors. theta energy: -37.610
Dist. restrs. and SS energy: 11.918 (S_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: -429.977130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -429.977130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -442.317576 (E_RNA)
where:
Base-Base interactions energy: -293.872
where: short stacking energy: -124.105
Base-Backbone interact. energy: -1.884
local terms energy: -146.561884
where:
bonds (distance) C4'-P energy: -30.129
bonds (distance) P-C4' energy: -27.480
flat angles C4'-P-C4' energy: -37.101
flat angles P-C4'-P energy: -26.201
tors. eta vs tors. theta energy: -25.650
Dist. restrs. and SS energy: 12.340 (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: 467
Temperature: 1.100000
Total energy: -340.694109 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -340.694109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -357.244911 (E_RNA)
where:
Base-Base interactions energy: -231.474
where: short stacking energy: -102.422
Base-Backbone interact. energy: 0.100
local terms energy: -125.870941
where:
bonds (distance) C4'-P energy: -31.788
bonds (distance) P-C4' energy: -26.342
flat angles C4'-P-C4' energy: -23.088
flat angles P-C4'-P energy: -20.117
tors. eta vs tors. theta energy: -24.536
Dist. restrs. and SS energy: 16.551 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 467
Temperature: 1.150000
Total energy: -420.210789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.210789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -426.281573 (E_RNA)
where:
Base-Base interactions energy: -287.263
where: short stacking energy: -123.725
Base-Backbone interact. energy: -2.424
local terms energy: -136.594631
where:
bonds (distance) C4'-P energy: -26.616
bonds (distance) P-C4' energy: -27.477
flat angles C4'-P-C4' energy: -28.451
flat angles P-C4'-P energy: -13.083
tors. eta vs tors. theta energy: -40.967
Dist. restrs. and SS energy: 6.071 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 467
Temperature: 1.200000
Total energy: -363.483153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.483153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.534098 (E_RNA)
where:
Base-Base interactions energy: -249.055
where: short stacking energy: -103.843
Base-Backbone interact. energy: -1.055
local terms energy: -131.975885
where:
bonds (distance) C4'-P energy: -20.810
bonds (distance) P-C4' energy: -28.772
flat angles C4'-P-C4' energy: -30.003
flat angles P-C4'-P energy: -18.203
tors. eta vs tors. theta energy: -34.188
Dist. restrs. and SS energy: 17.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 467
Temperature: 1.250000
Total energy: -325.435516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -325.435516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -335.598588 (E_RNA)
where:
Base-Base interactions energy: -194.245
where: short stacking energy: -99.434
Base-Backbone interact. energy: -0.112
local terms energy: -141.240964
where:
bonds (distance) C4'-P energy: -27.177
bonds (distance) P-C4' energy: -31.772
flat angles C4'-P-C4' energy: -33.157
flat angles P-C4'-P energy: -22.249
tors. eta vs tors. theta energy: -26.886
Dist. restrs. and SS energy: 10.163 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 467
Temperature: 1.300000
Total energy: -139.686044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.686044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.000984 (E_RNA)
where:
Base-Base interactions energy: -55.416
where: short stacking energy: -38.421
Base-Backbone interact. energy: 0.339
local terms energy: -107.924467
where:
bonds (distance) C4'-P energy: -30.371
bonds (distance) P-C4' energy: -29.359
flat angles C4'-P-C4' energy: -24.437
flat angles P-C4'-P energy: -18.141
tors. eta vs tors. theta energy: -5.617
Dist. restrs. and SS energy: 23.315 (S_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: 467
Temperature: 1.350000
Total energy: -134.351662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.351662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.328351 (E_RNA)
where:
Base-Base interactions energy: -48.361
where: short stacking energy: -33.786
Base-Backbone interact. energy: -0.462
local terms energy: -94.505380
where:
bonds (distance) C4'-P energy: -26.034
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -23.702
flat angles P-C4'-P energy: -12.754
tors. eta vs tors. theta energy: -0.554
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 468
Temperature: 0.900000
Total energy: -538.290781 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -538.290781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.779214 (E_RNA)
where:
Base-Base interactions energy: -384.771
where: short stacking energy: -135.325
Base-Backbone interact. energy: -1.168
local terms energy: -162.840069
where:
bonds (distance) C4'-P energy: -28.029
bonds (distance) P-C4' energy: -35.338
flat angles C4'-P-C4' energy: -31.348
flat angles P-C4'-P energy: -25.777
tors. eta vs tors. theta energy: -42.348
Dist. restrs. and SS energy: 10.488 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 468
Temperature: 0.950000
Total energy: -482.290475 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.290475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.839249 (E_RNA)
where:
Base-Base interactions energy: -348.156
where: short stacking energy: -137.510
Base-Backbone interact. energy: -1.604
local terms energy: -145.277656
where:
bonds (distance) C4'-P energy: -24.358
bonds (distance) P-C4' energy: -29.054
flat angles C4'-P-C4' energy: -30.571
flat angles P-C4'-P energy: -21.592
tors. eta vs tors. theta energy: -39.703
Dist. restrs. and SS energy: 12.549 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 468
Temperature: 1.000000
Total energy: -449.481645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -449.481645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.202720 (E_RNA)
where:
Base-Base interactions energy: -320.755
where: short stacking energy: -116.661
Base-Backbone interact. energy: 1.277
local terms energy: -149.725326
where:
bonds (distance) C4'-P energy: -28.135
bonds (distance) P-C4' energy: -35.103
flat angles C4'-P-C4' energy: -37.353
flat angles P-C4'-P energy: -19.899
tors. eta vs tors. theta energy: -29.236
Dist. restrs. and SS energy: 19.721 (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: 9
=====================================
Write number: 468
Temperature: 1.050000
Total energy: -454.840529 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.840529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.563018 (E_RNA)
where:
Base-Base interactions energy: -315.998
where: short stacking energy: -142.430
Base-Backbone interact. energy: -0.578
local terms energy: -151.986828
where:
bonds (distance) C4'-P energy: -30.915
bonds (distance) P-C4' energy: -28.039
flat angles C4'-P-C4' energy: -27.956
flat angles P-C4'-P energy: -25.508
tors. eta vs tors. theta energy: -39.569
Dist. restrs. and SS energy: 13.722 (S_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: 468
Temperature: 1.100000
Total energy: -417.515713 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.515713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -424.367647 (E_RNA)
where:
Base-Base interactions energy: -281.871
where: short stacking energy: -113.203
Base-Backbone interact. energy: -0.099
local terms energy: -142.397492
where:
bonds (distance) C4'-P energy: -29.888
bonds (distance) P-C4' energy: -32.914
flat angles C4'-P-C4' energy: -32.606
flat angles P-C4'-P energy: -17.998
tors. eta vs tors. theta energy: -28.991
Dist. restrs. and SS energy: 6.852 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 468
Temperature: 1.150000
Total energy: -331.141504 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -331.141504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.540220 (E_RNA)
where:
Base-Base interactions energy: -201.053
where: short stacking energy: -88.931
Base-Backbone interact. energy: -1.834
local terms energy: -138.653282
where:
bonds (distance) C4'-P energy: -31.137
bonds (distance) P-C4' energy: -36.723
flat angles C4'-P-C4' energy: -36.065
flat angles P-C4'-P energy: -14.197
tors. eta vs tors. theta energy: -20.532
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: 7, replica: 2
=====================================
Write number: 468
Temperature: 1.200000
Total energy: -370.881893 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.881893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.924254 (E_RNA)
where:
Base-Base interactions energy: -259.522
where: short stacking energy: -117.091
Base-Backbone interact. energy: -0.503
local terms energy: -130.898694
where:
bonds (distance) C4'-P energy: -22.949
bonds (distance) P-C4' energy: -19.940
flat angles C4'-P-C4' energy: -26.354
flat angles P-C4'-P energy: -22.057
tors. eta vs tors. theta energy: -39.599
Dist. restrs. and SS energy: 20.042 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 468
Temperature: 1.250000
Total energy: -248.235053 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.235053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -257.137558 (E_RNA)
where:
Base-Base interactions energy: -148.153
where: short stacking energy: -70.713
Base-Backbone interact. energy: -0.404
local terms energy: -108.580599
where:
bonds (distance) C4'-P energy: -28.407
bonds (distance) P-C4' energy: -21.253
flat angles C4'-P-C4' energy: -28.082
flat angles P-C4'-P energy: -22.350
tors. eta vs tors. theta energy: -8.489
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: 9, replica: 5
=====================================
Write number: 468
Temperature: 1.300000
Total energy: -132.688151 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -132.688151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -150.633970 (E_RNA)
where:
Base-Base interactions energy: -68.029
where: short stacking energy: -31.284
Base-Backbone interact. energy: -0.102
local terms energy: -86.003467
where:
bonds (distance) C4'-P energy: -27.195
bonds (distance) P-C4' energy: -30.050
flat angles C4'-P-C4' energy: -25.407
flat angles P-C4'-P energy: -7.421
tors. eta vs tors. theta energy: 4.070
Dist. restrs. and SS energy: 17.946 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 3.501 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 468
Temperature: 1.350000
Total energy: -154.706733 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.706733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.421493 (E_RNA)
where:
Base-Base interactions energy: -79.111
where: short stacking energy: -40.666
Base-Backbone interact. energy: 0.039
local terms energy: -92.349061
where:
bonds (distance) C4'-P energy: -32.190
bonds (distance) P-C4' energy: -23.572
flat angles C4'-P-C4' energy: -25.178
flat angles P-C4'-P energy: -14.709
tors. eta vs tors. theta energy: 3.299
Dist. restrs. and SS energy: 16.715 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 469
Temperature: 0.900000
Total energy: -519.467694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -519.467694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -533.025672 (E_RNA)
where:
Base-Base interactions energy: -371.636
where: short stacking energy: -145.261
Base-Backbone interact. energy: -0.508
local terms energy: -160.881813
where:
bonds (distance) C4'-P energy: -32.460
bonds (distance) P-C4' energy: -37.371
flat angles C4'-P-C4' energy: -30.056
flat angles P-C4'-P energy: -22.066
tors. eta vs tors. theta energy: -38.929
Dist. restrs. and SS energy: 13.558 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 469
Temperature: 0.950000
Total energy: -481.946996 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.946996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.511726 (E_RNA)
where:
Base-Base interactions energy: -356.381
where: short stacking energy: -147.715
Base-Backbone interact. energy: -1.361
local terms energy: -138.769593
where:
bonds (distance) C4'-P energy: -22.176
bonds (distance) P-C4' energy: -35.037
flat angles C4'-P-C4' energy: -29.019
flat angles P-C4'-P energy: -14.634
tors. eta vs tors. theta energy: -37.904
Dist. restrs. and SS energy: 14.565 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 469
Temperature: 1.000000
Total energy: -480.439281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.439281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.572270 (E_RNA)
where:
Base-Base interactions energy: -347.071
where: short stacking energy: -136.549
Base-Backbone interact. energy: -0.160
local terms energy: -150.341567
where:
bonds (distance) C4'-P energy: -34.293
bonds (distance) P-C4' energy: -32.689
flat angles C4'-P-C4' energy: -31.906
flat angles P-C4'-P energy: -20.912
tors. eta vs tors. theta energy: -30.542
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: 4, replica: 9
=====================================
Write number: 469
Temperature: 1.050000
Total energy: -479.004424 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.004424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.249969 (E_RNA)
where:
Base-Base interactions energy: -350.793
where: short stacking energy: -135.391
Base-Backbone interact. energy: -0.868
local terms energy: -142.589510
where:
bonds (distance) C4'-P energy: -26.803
bonds (distance) P-C4' energy: -28.154
flat angles C4'-P-C4' energy: -26.011
flat angles P-C4'-P energy: -19.551
tors. eta vs tors. theta energy: -42.070
Dist. restrs. and SS energy: 15.246 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 469
Temperature: 1.100000
Total energy: -410.394712 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -410.394712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.445230 (E_RNA)
where:
Base-Base interactions energy: -276.105
where: short stacking energy: -115.909
Base-Backbone interact. energy: 0.376
local terms energy: -141.716548
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -33.710
flat angles C4'-P-C4' energy: -28.248
flat angles P-C4'-P energy: -19.486
tors. eta vs tors. theta energy: -32.649
Dist. restrs. and SS energy: 7.051 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 469
Temperature: 1.150000
Total energy: -390.460637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -390.460637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.271738 (E_RNA)
where:
Base-Base interactions energy: -257.551
where: short stacking energy: -107.878
Base-Backbone interact. energy: -0.662
local terms energy: -145.058306
where:
bonds (distance) C4'-P energy: -24.688
bonds (distance) P-C4' energy: -37.201
flat angles C4'-P-C4' energy: -24.855
flat angles P-C4'-P energy: -28.125
tors. eta vs tors. theta energy: -30.189
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: 7, replica: 7
=====================================
Write number: 469
Temperature: 1.200000
Total energy: -338.477932 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -338.477932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -350.626290 (E_RNA)
where:
Base-Base interactions energy: -210.843
where: short stacking energy: -88.273
Base-Backbone interact. energy: 0.116
local terms energy: -139.899508
where:
bonds (distance) C4'-P energy: -33.304
bonds (distance) P-C4' energy: -32.957
flat angles C4'-P-C4' energy: -29.925
flat angles P-C4'-P energy: -19.711
tors. eta vs tors. theta energy: -24.002
Dist. restrs. and SS energy: 12.148 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 469
Temperature: 1.250000
Total energy: -180.900772 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.900772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.947801 (E_RNA)
where:
Base-Base interactions energy: -116.515
where: short stacking energy: -52.063
Base-Backbone interact. energy: -1.296
local terms energy: -80.136835
where:
bonds (distance) C4'-P energy: -23.843
bonds (distance) P-C4' energy: -21.272
flat angles C4'-P-C4' energy: -24.721
flat angles P-C4'-P energy: -13.287
tors. eta vs tors. theta energy: 2.986
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: 9, replica: 5
=====================================
Write number: 469
Temperature: 1.300000
Total energy: -153.657445 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.657445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.326710 (E_RNA)
where:
Base-Base interactions energy: -59.016
where: short stacking energy: -22.752
Base-Backbone interact. energy: -0.748
local terms energy: -103.528790
where:
bonds (distance) C4'-P energy: -26.029
bonds (distance) P-C4' energy: -35.913
flat angles C4'-P-C4' energy: -23.475
flat angles P-C4'-P energy: -18.944
tors. eta vs tors. theta energy: 0.833
Dist. restrs. and SS energy: 7.669 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.966 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 469
Temperature: 1.350000
Total energy: -153.996027 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.996027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.059327 (E_RNA)
where:
Base-Base interactions energy: -65.407
where: short stacking energy: -50.416
Base-Backbone interact. energy: 0.586
local terms energy: -106.237900
where:
bonds (distance) C4'-P energy: -28.501
bonds (distance) P-C4' energy: -30.573
flat angles C4'-P-C4' energy: -26.402
flat angles P-C4'-P energy: -21.822
tors. eta vs tors. theta energy: 1.059
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 470
Temperature: 0.900000
Total energy: -524.524052 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.524052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.912771 (E_RNA)
where:
Base-Base interactions energy: -369.129
where: short stacking energy: -144.765
Base-Backbone interact. energy: -1.514
local terms energy: -168.269745
where:
bonds (distance) C4'-P energy: -29.815
bonds (distance) P-C4' energy: -37.898
flat angles C4'-P-C4' energy: -32.266
flat angles P-C4'-P energy: -25.731
tors. eta vs tors. theta energy: -42.560
Dist. restrs. and SS energy: 14.389 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 470
Temperature: 0.950000
Total energy: -497.116153 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -497.116153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.531276 (E_RNA)
where:
Base-Base interactions energy: -335.333
where: short stacking energy: -147.598
Base-Backbone interact. energy: -0.666
local terms energy: -176.504803
where:
bonds (distance) C4'-P energy: -34.934
bonds (distance) P-C4' energy: -35.204
flat angles C4'-P-C4' energy: -35.180
flat angles P-C4'-P energy: -27.414
tors. eta vs tors. theta energy: -43.773
Dist. restrs. and SS energy: 14.415 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.973 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 470
Temperature: 1.000000
Total energy: -482.373779 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.373779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.091981 (E_RNA)
where:
Base-Base interactions energy: -346.942
where: short stacking energy: -127.060
Base-Backbone interact. energy: 0.203
local terms energy: -153.353368
where:
bonds (distance) C4'-P energy: -34.679
bonds (distance) P-C4' energy: -28.696
flat angles C4'-P-C4' energy: -35.442
flat angles P-C4'-P energy: -17.902
tors. eta vs tors. theta energy: -36.634
Dist. restrs. and SS energy: 17.718 (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: 9
=====================================
Write number: 470
Temperature: 1.050000
Total energy: -488.494816 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.494816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.443966 (E_RNA)
where:
Base-Base interactions energy: -347.174
where: short stacking energy: -157.513
Base-Backbone interact. energy: -1.007
local terms energy: -157.262576
where:
bonds (distance) C4'-P energy: -30.416
bonds (distance) P-C4' energy: -32.454
flat angles C4'-P-C4' energy: -29.321
flat angles P-C4'-P energy: -21.323
tors. eta vs tors. theta energy: -43.748
Dist. restrs. and SS energy: 16.949 (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: 3
=====================================
Write number: 470
Temperature: 1.100000
Total energy: -370.295019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -370.295019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -377.573270 (E_RNA)
where:
Base-Base interactions energy: -239.155
where: short stacking energy: -94.210
Base-Backbone interact. energy: -0.972
local terms energy: -137.446062
where:
bonds (distance) C4'-P energy: -30.482
bonds (distance) P-C4' energy: -33.335
flat angles C4'-P-C4' energy: -34.309
flat angles P-C4'-P energy: -16.665
tors. eta vs tors. theta energy: -22.655
Dist. restrs. and SS energy: 7.278 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 470
Temperature: 1.150000
Total energy: -374.659331 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -374.659331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -393.607296 (E_RNA)
where:
Base-Base interactions energy: -246.667
where: short stacking energy: -105.353
Base-Backbone interact. energy: -0.842
local terms energy: -146.098170
where:
bonds (distance) C4'-P energy: -32.086
bonds (distance) P-C4' energy: -33.714
flat angles C4'-P-C4' energy: -33.647
flat angles P-C4'-P energy: -17.238
tors. eta vs tors. theta energy: -29.413
Dist. restrs. and SS energy: 18.948 (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: 7
=====================================
Write number: 470
Temperature: 1.200000
Total energy: -349.434548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -349.434548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.360803 (E_RNA)
where:
Base-Base interactions energy: -232.077
where: short stacking energy: -101.539
Base-Backbone interact. energy: -0.507
local terms energy: -125.776463
where:
bonds (distance) C4'-P energy: -28.993
bonds (distance) P-C4' energy: -26.710
flat angles C4'-P-C4' energy: -30.161
flat angles P-C4'-P energy: -15.811
tors. eta vs tors. theta energy: -24.101
Dist. restrs. and SS energy: 8.926 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 470
Temperature: 1.250000
Total energy: -247.874028 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -247.874028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.629483 (E_RNA)
where:
Base-Base interactions energy: -160.814
where: short stacking energy: -60.012
Base-Backbone interact. energy: 3.778
local terms energy: -106.593518
where:
bonds (distance) C4'-P energy: -33.546
bonds (distance) P-C4' energy: -33.442
flat angles C4'-P-C4' energy: -21.512
flat angles P-C4'-P energy: -18.715
tors. eta vs tors. theta energy: 0.622
Dist. restrs. and SS energy: 15.755 (S_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: 470
Temperature: 1.300000
Total energy: -178.509398 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.509398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.802147 (E_RNA)
where:
Base-Base interactions energy: -92.431
where: short stacking energy: -55.378
Base-Backbone interact. energy: -1.382
local terms energy: -107.988727
where:
bonds (distance) C4'-P energy: -33.416
bonds (distance) P-C4' energy: -29.825
flat angles C4'-P-C4' energy: -22.882
flat angles P-C4'-P energy: -17.585
tors. eta vs tors. theta energy: -4.282
Dist. restrs. and SS energy: 23.293 (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: 5
=====================================
Write number: 470
Temperature: 1.350000
Total energy: -141.160380 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.160380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -158.168877 (E_RNA)
where:
Base-Base interactions energy: -60.807
where: short stacking energy: -45.292
Base-Backbone interact. energy: -2.450
local terms energy: -94.912613
where:
bonds (distance) C4'-P energy: -25.593
bonds (distance) P-C4' energy: -23.144
flat angles C4'-P-C4' energy: -34.876
flat angles P-C4'-P energy: -9.610
tors. eta vs tors. theta energy: -1.691
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 471
Temperature: 0.900000
Total energy: -529.775660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.775660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.342450 (E_RNA)
where:
Base-Base interactions energy: -354.588
where: short stacking energy: -148.233
Base-Backbone interact. energy: -2.863
local terms energy: -184.891785
where:
bonds (distance) C4'-P energy: -38.039
bonds (distance) P-C4' energy: -34.965
flat angles C4'-P-C4' energy: -34.538
flat angles P-C4'-P energy: -29.251
tors. eta vs tors. theta energy: -48.098
Dist. restrs. and SS energy: 12.567 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 471
Temperature: 0.950000
Total energy: -501.898804 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.898804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -512.867858 (E_RNA)
where:
Base-Base interactions energy: -334.486
where: short stacking energy: -140.414
Base-Backbone interact. energy: -0.400
local terms energy: -177.981619
where:
bonds (distance) C4'-P energy: -30.725
bonds (distance) P-C4' energy: -30.612
flat angles C4'-P-C4' energy: -34.908
flat angles P-C4'-P energy: -27.641
tors. eta vs tors. theta energy: -54.095
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: 3, replica: 10
=====================================
Write number: 471
Temperature: 1.000000
Total energy: -489.789602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.789602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.431051 (E_RNA)
where:
Base-Base interactions energy: -342.346
where: short stacking energy: -131.683
Base-Backbone interact. energy: -0.088
local terms energy: -165.996925
where:
bonds (distance) C4'-P energy: -28.465
bonds (distance) P-C4' energy: -39.692
flat angles C4'-P-C4' energy: -36.416
flat angles P-C4'-P energy: -22.804
tors. eta vs tors. theta energy: -38.619
Dist. restrs. and SS energy: 18.641 (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: 471
Temperature: 1.050000
Total energy: -477.621238 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -477.621238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.903140 (E_RNA)
where:
Base-Base interactions energy: -328.322
where: short stacking energy: -132.270
Base-Backbone interact. energy: -0.337
local terms energy: -161.425207
where:
bonds (distance) C4'-P energy: -34.634
bonds (distance) P-C4' energy: -32.896
flat angles C4'-P-C4' energy: -32.755
flat angles P-C4'-P energy: -21.090
tors. eta vs tors. theta energy: -40.049
Dist. restrs. and SS energy: 12.282 (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: 3
=====================================
Write number: 471
Temperature: 1.100000
Total energy: -396.770814 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -396.770814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -405.913195 (E_RNA)
where:
Base-Base interactions energy: -273.404
where: short stacking energy: -113.785
Base-Backbone interact. energy: -1.504
local terms energy: -131.005727
where:
bonds (distance) C4'-P energy: -24.016
bonds (distance) P-C4' energy: -31.786
flat angles C4'-P-C4' energy: -30.512
flat angles P-C4'-P energy: -15.575
tors. eta vs tors. theta energy: -29.116
Dist. restrs. and SS energy: 9.142 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 471
Temperature: 1.150000
Total energy: -365.141194 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -365.141194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -381.095673 (E_RNA)
where:
Base-Base interactions energy: -250.745
where: short stacking energy: -102.678
Base-Backbone interact. energy: 1.921
local terms energy: -132.271893
where:
bonds (distance) C4'-P energy: -27.171
bonds (distance) P-C4' energy: -28.216
flat angles C4'-P-C4' energy: -26.843
flat angles P-C4'-P energy: -21.464
tors. eta vs tors. theta energy: -28.578
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: 7, replica: 7
=====================================
Write number: 471
Temperature: 1.200000
Total energy: -308.148632 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.148632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.921308 (E_RNA)
where:
Base-Base interactions energy: -203.543
where: short stacking energy: -83.637
Base-Backbone interact. energy: 0.335
local terms energy: -120.713519
where:
bonds (distance) C4'-P energy: -28.174
bonds (distance) P-C4' energy: -29.392
flat angles C4'-P-C4' energy: -25.142
flat angles P-C4'-P energy: -12.911
tors. eta vs tors. theta energy: -25.094
Dist. restrs. and SS energy: 15.773 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 471
Temperature: 1.250000
Total energy: -173.371539 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -173.371539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.176738 (E_RNA)
where:
Base-Base interactions energy: -85.602
where: short stacking energy: -51.068
Base-Backbone interact. energy: -3.998
local terms energy: -95.577489
where:
bonds (distance) C4'-P energy: -28.093
bonds (distance) P-C4' energy: -30.226
flat angles C4'-P-C4' energy: -18.589
flat angles P-C4'-P energy: -13.975
tors. eta vs tors. theta energy: -4.695
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: 9, replica: 8
=====================================
Write number: 471
Temperature: 1.300000
Total energy: -161.003672 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -161.003672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.269294 (E_RNA)
where:
Base-Base interactions energy: -67.289
where: short stacking energy: -21.355
Base-Backbone interact. energy: -2.143
local terms energy: -102.837930
where:
bonds (distance) C4'-P energy: -31.683
bonds (distance) P-C4' energy: -32.980
flat angles C4'-P-C4' energy: -25.584
flat angles P-C4'-P energy: -19.853
tors. eta vs tors. theta energy: 7.262
Dist. restrs. and SS energy: 11.266 (S_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: 471
Temperature: 1.350000
Total energy: -143.165926 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.165926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -157.623289 (E_RNA)
where:
Base-Base interactions energy: -63.495
where: short stacking energy: -43.496
Base-Backbone interact. energy: 2.807
local terms energy: -96.935753
where:
bonds (distance) C4'-P energy: -20.639
bonds (distance) P-C4' energy: -19.706
flat angles C4'-P-C4' energy: -36.050
flat angles P-C4'-P energy: -19.507
tors. eta vs tors. theta energy: -1.033
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 472
Temperature: 0.900000
Total energy: -531.028740 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.028740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.474959 (E_RNA)
where:
Base-Base interactions energy: -372.465
where: short stacking energy: -141.708
Base-Backbone interact. energy: -1.886
local terms energy: -168.123790
where:
bonds (distance) C4'-P energy: -31.613
bonds (distance) P-C4' energy: -34.422
flat angles C4'-P-C4' energy: -36.648
flat angles P-C4'-P energy: -23.111
tors. eta vs tors. theta energy: -42.330
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: 2, replica: 4
=====================================
Write number: 472
Temperature: 0.950000
Total energy: -516.029955 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.029955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -528.303655 (E_RNA)
where:
Base-Base interactions energy: -350.957
where: short stacking energy: -150.616
Base-Backbone interact. energy: -2.175
local terms energy: -175.969372
where:
bonds (distance) C4'-P energy: -32.467
bonds (distance) P-C4' energy: -33.324
flat angles C4'-P-C4' energy: -35.009
flat angles P-C4'-P energy: -20.977
tors. eta vs tors. theta energy: -54.192
Dist. restrs. and SS energy: 12.274 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 472
Temperature: 1.000000
Total energy: -487.807427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -487.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.369198 (E_RNA)
where:
Base-Base interactions energy: -352.577
where: short stacking energy: -133.579
Base-Backbone interact. energy: -0.453
local terms energy: -150.339953
where:
bonds (distance) C4'-P energy: -21.450
bonds (distance) P-C4' energy: -36.556
flat angles C4'-P-C4' energy: -32.054
flat angles P-C4'-P energy: -21.288
tors. eta vs tors. theta energy: -38.992
Dist. restrs. and SS energy: 15.562 (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: 9
=====================================
Write number: 472
Temperature: 1.050000
Total energy: -491.913838 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.913838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.208391 (E_RNA)
where:
Base-Base interactions energy: -348.402
where: short stacking energy: -136.469
Base-Backbone interact. energy: -0.412
local terms energy: -153.487953
where:
bonds (distance) C4'-P energy: -24.581
bonds (distance) P-C4' energy: -33.063
flat angles C4'-P-C4' energy: -33.877
flat angles P-C4'-P energy: -20.228
tors. eta vs tors. theta energy: -41.739
Dist. restrs. and SS energy: 10.295 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.094 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 472
Temperature: 1.100000
Total energy: -420.246578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.246578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.654137 (E_RNA)
where:
Base-Base interactions energy: -290.852
where: short stacking energy: -113.847
Base-Backbone interact. energy: 0.063
local terms energy: -143.865142
where:
bonds (distance) C4'-P energy: -35.063
bonds (distance) P-C4' energy: -26.904
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -18.447
tors. eta vs tors. theta energy: -31.461
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: 3
=====================================
Write number: 472
Temperature: 1.150000
Total energy: -398.782577 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.782577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.984203 (E_RNA)
where:
Base-Base interactions energy: -261.941
where: short stacking energy: -102.312
Base-Backbone interact. energy: 0.330
local terms energy: -146.373231
where:
bonds (distance) C4'-P energy: -33.853
bonds (distance) P-C4' energy: -37.035
flat angles C4'-P-C4' energy: -27.188
flat angles P-C4'-P energy: -19.305
tors. eta vs tors. theta energy: -28.992
Dist. restrs. and SS energy: 9.202 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 472
Temperature: 1.200000
Total energy: -317.038296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -317.038296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.675674 (E_RNA)
where:
Base-Base interactions energy: -211.256
where: short stacking energy: -108.125
Base-Backbone interact. energy: -3.201
local terms energy: -112.219032
where:
bonds (distance) C4'-P energy: -21.255
bonds (distance) P-C4' energy: -22.541
flat angles C4'-P-C4' energy: -25.168
flat angles P-C4'-P energy: -16.152
tors. eta vs tors. theta energy: -27.103
Dist. restrs. and SS energy: 9.637 (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: 6
=====================================
Write number: 472
Temperature: 1.250000
Total energy: -177.371706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -177.371706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.726640 (E_RNA)
where:
Base-Base interactions energy: -72.864
where: short stacking energy: -48.981
Base-Backbone interact. energy: 0.318
local terms energy: -111.179939
where:
bonds (distance) C4'-P energy: -29.094
bonds (distance) P-C4' energy: -35.057
flat angles C4'-P-C4' energy: -30.447
flat angles P-C4'-P energy: -10.631
tors. eta vs tors. theta energy: -5.951
Dist. restrs. and SS energy: 6.355 (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: 8
=====================================
Write number: 472
Temperature: 1.300000
Total energy: -167.388093 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.388093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.723244 (E_RNA)
where:
Base-Base interactions energy: -63.446
where: short stacking energy: -43.408
Base-Backbone interact. energy: 1.766
local terms energy: -120.044595
where:
bonds (distance) C4'-P energy: -27.776
bonds (distance) P-C4' energy: -36.446
flat angles C4'-P-C4' energy: -28.007
flat angles P-C4'-P energy: -17.797
tors. eta vs tors. theta energy: -10.019
Dist. restrs. and SS energy: 14.335 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 472
Temperature: 1.350000
Total energy: -163.515169 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.515169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.600896 (E_RNA)
where:
Base-Base interactions energy: -79.030
where: short stacking energy: -53.663
Base-Backbone interact. energy: -1.147
local terms energy: -91.424189
where:
bonds (distance) C4'-P energy: -23.065
bonds (distance) P-C4' energy: -33.450
flat angles C4'-P-C4' energy: -22.360
flat angles P-C4'-P energy: -10.481
tors. eta vs tors. theta energy: -2.069
Dist. restrs. and SS energy: 8.086 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 473
Temperature: 0.900000
Total energy: -546.635976 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -546.635976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.569210 (E_RNA)
where:
Base-Base interactions energy: -401.245
where: short stacking energy: -152.428
Base-Backbone interact. energy: -1.497
local terms energy: -155.826601
where:
bonds (distance) C4'-P energy: -31.711
bonds (distance) P-C4' energy: -30.017
flat angles C4'-P-C4' energy: -29.089
flat angles P-C4'-P energy: -21.461
tors. eta vs tors. theta energy: -43.548
Dist. restrs. and SS energy: 11.933 (S_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: 473
Temperature: 0.950000
Total energy: -495.953112 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -495.953112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.966524 (E_RNA)
where:
Base-Base interactions energy: -345.874
where: short stacking energy: -137.942
Base-Backbone interact. energy: 0.530
local terms energy: -168.622435
where:
bonds (distance) C4'-P energy: -33.420
bonds (distance) P-C4' energy: -32.440
flat angles C4'-P-C4' energy: -38.328
flat angles P-C4'-P energy: -25.872
tors. eta vs tors. theta energy: -38.563
Dist. restrs. and SS energy: 18.013 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 473
Temperature: 1.000000
Total energy: -488.267436 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -488.267436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.792993 (E_RNA)
where:
Base-Base interactions energy: -327.167
where: short stacking energy: -140.667
Base-Backbone interact. energy: -1.520
local terms energy: -172.645754
where:
bonds (distance) C4'-P energy: -29.573
bonds (distance) P-C4' energy: -36.387
flat angles C4'-P-C4' energy: -37.681
flat angles P-C4'-P energy: -26.089
tors. eta vs tors. theta energy: -42.916
Dist. restrs. and SS energy: 12.526 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 473
Temperature: 1.050000
Total energy: -461.999907 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.999907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.662363 (E_RNA)
where:
Base-Base interactions energy: -325.395
where: short stacking energy: -120.583
Base-Backbone interact. energy: 1.273
local terms energy: -149.540412
where:
bonds (distance) C4'-P energy: -33.336
bonds (distance) P-C4' energy: -28.517
flat angles C4'-P-C4' energy: -28.050
flat angles P-C4'-P energy: -25.723
tors. eta vs tors. theta energy: -33.915
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: 5, replica: 2
=====================================
Write number: 473
Temperature: 1.100000
Total energy: -395.575541 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -395.575541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -412.186773 (E_RNA)
where:
Base-Base interactions energy: -273.647
where: short stacking energy: -107.438
Base-Backbone interact. energy: 4.089
local terms energy: -142.629262
where:
bonds (distance) C4'-P energy: -30.518
bonds (distance) P-C4' energy: -30.089
flat angles C4'-P-C4' energy: -28.340
flat angles P-C4'-P energy: -23.463
tors. eta vs tors. theta energy: -30.219
Dist. restrs. and SS energy: 16.611 (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: 3
=====================================
Write number: 473
Temperature: 1.150000
Total energy: -377.371545 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -377.371545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -386.390631 (E_RNA)
where:
Base-Base interactions energy: -263.465
where: short stacking energy: -106.643
Base-Backbone interact. energy: 0.894
local terms energy: -123.819589
where:
bonds (distance) C4'-P energy: -28.554
bonds (distance) P-C4' energy: -22.286
flat angles C4'-P-C4' energy: -29.613
flat angles P-C4'-P energy: -9.684
tors. eta vs tors. theta energy: -33.682
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: 7, replica: 7
=====================================
Write number: 473
Temperature: 1.200000
Total energy: -315.384794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.384794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -326.234988 (E_RNA)
where:
Base-Base interactions energy: -203.281
where: short stacking energy: -90.249
Base-Backbone interact. energy: -1.365
local terms energy: -121.588805
where:
bonds (distance) C4'-P energy: -26.946
bonds (distance) P-C4' energy: -27.360
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -17.933
tors. eta vs tors. theta energy: -18.494
Dist. restrs. and SS energy: 10.850 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 473
Temperature: 1.250000
Total energy: -233.860413 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -233.860413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -241.089864 (E_RNA)
where:
Base-Base interactions energy: -133.398
where: short stacking energy: -63.190
Base-Backbone interact. energy: -0.832
local terms energy: -107.074817
where:
bonds (distance) C4'-P energy: -21.029
bonds (distance) P-C4' energy: -28.509
flat angles C4'-P-C4' energy: -31.329
flat angles P-C4'-P energy: -14.581
tors. eta vs tors. theta energy: -11.626
Dist. restrs. and SS energy: 7.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 473
Temperature: 1.300000
Total energy: -149.211325 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.211325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -163.832710 (E_RNA)
where:
Base-Base interactions energy: -74.279
where: short stacking energy: -44.517
Base-Backbone interact. energy: 2.246
local terms energy: -91.799740
where:
bonds (distance) C4'-P energy: -28.589
bonds (distance) P-C4' energy: -28.888
flat angles C4'-P-C4' energy: -23.294
flat angles P-C4'-P energy: -13.198
tors. eta vs tors. theta energy: 2.169
Dist. restrs. and SS energy: 14.621 (S_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: 473
Temperature: 1.350000
Total energy: -125.866720 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -125.866720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -136.995627 (E_RNA)
where:
Base-Base interactions energy: -48.468
where: short stacking energy: -36.234
Base-Backbone interact. energy: 0.641
local terms energy: -89.168600
where:
bonds (distance) C4'-P energy: -31.504
bonds (distance) P-C4' energy: -30.321
flat angles C4'-P-C4' energy: -14.147
flat angles P-C4'-P energy: -18.518
tors. eta vs tors. theta energy: 5.321
Dist. restrs. and SS energy: 11.129 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 474
Temperature: 0.900000
Total energy: -537.663178 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -537.663178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -548.631692 (E_RNA)
where:
Base-Base interactions energy: -378.866
where: short stacking energy: -144.097
Base-Backbone interact. energy: -0.884
local terms energy: -168.881265
where:
bonds (distance) C4'-P energy: -36.624
bonds (distance) P-C4' energy: -34.509
flat angles C4'-P-C4' energy: -35.901
flat angles P-C4'-P energy: -22.011
tors. eta vs tors. theta energy: -39.837
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: 10
=====================================
Write number: 474
Temperature: 0.950000
Total energy: -483.359922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.359922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.415846 (E_RNA)
where:
Base-Base interactions energy: -335.299
where: short stacking energy: -127.141
Base-Backbone interact. energy: -0.293
local terms energy: -160.823984
where:
bonds (distance) C4'-P energy: -30.066
bonds (distance) P-C4' energy: -35.462
flat angles C4'-P-C4' energy: -36.447
flat angles P-C4'-P energy: -27.330
tors. eta vs tors. theta energy: -31.519
Dist. restrs. and SS energy: 13.056 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 474
Temperature: 1.000000
Total energy: -507.471253 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.471253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.076572 (E_RNA)
where:
Base-Base interactions energy: -360.190
where: short stacking energy: -154.019
Base-Backbone interact. energy: 0.615
local terms energy: -158.501662
where:
bonds (distance) C4'-P energy: -27.090
bonds (distance) P-C4' energy: -35.734
flat angles C4'-P-C4' energy: -28.565
flat angles P-C4'-P energy: -23.746
tors. eta vs tors. theta energy: -43.366
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: 4, replica: 4
=====================================
Write number: 474
Temperature: 1.050000
Total energy: -475.586175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.586175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.805762 (E_RNA)
where:
Base-Base interactions energy: -319.740
where: short stacking energy: -138.262
Base-Backbone interact. energy: -1.616
local terms energy: -168.449381
where:
bonds (distance) C4'-P energy: -35.735
bonds (distance) P-C4' energy: -28.682
flat angles C4'-P-C4' energy: -36.603
flat angles P-C4'-P energy: -25.744
tors. eta vs tors. theta energy: -41.684
Dist. restrs. and SS energy: 14.220 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 474
Temperature: 1.100000
Total energy: -418.171189 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -418.171189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -432.185087 (E_RNA)
where:
Base-Base interactions energy: -289.962
where: short stacking energy: -116.358
Base-Backbone interact. energy: -0.356
local terms energy: -141.867042
where:
bonds (distance) C4'-P energy: -29.145
bonds (distance) P-C4' energy: -33.757
flat angles C4'-P-C4' energy: -32.713
flat angles P-C4'-P energy: -21.367
tors. eta vs tors. theta energy: -24.884
Dist. restrs. and SS energy: 14.014 (S_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: 474
Temperature: 1.150000
Total energy: -385.079493 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.079493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.202141 (E_RNA)
where:
Base-Base interactions energy: -249.122
where: short stacking energy: -106.747
Base-Backbone interact. energy: -0.906
local terms energy: -141.174087
where:
bonds (distance) C4'-P energy: -33.962
bonds (distance) P-C4' energy: -29.395
flat angles C4'-P-C4' energy: -26.965
flat angles P-C4'-P energy: -17.501
tors. eta vs tors. theta energy: -33.352
Dist. restrs. and SS energy: 6.123 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 474
Temperature: 1.200000
Total energy: -291.453508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -291.453508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -302.624650 (E_RNA)
where:
Base-Base interactions energy: -192.009
where: short stacking energy: -72.829
Base-Backbone interact. energy: -1.068
local terms energy: -109.547483
where:
bonds (distance) C4'-P energy: -30.629
bonds (distance) P-C4' energy: -31.796
flat angles C4'-P-C4' energy: -25.084
flat angles P-C4'-P energy: -12.295
tors. eta vs tors. theta energy: -9.744
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: 8, replica: 8
=====================================
Write number: 474
Temperature: 1.250000
Total energy: -214.140711 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.140711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -236.541785 (E_RNA)
where:
Base-Base interactions energy: -132.029
where: short stacking energy: -72.302
Base-Backbone interact. energy: 0.108
local terms energy: -104.620616
where:
bonds (distance) C4'-P energy: -24.992
bonds (distance) P-C4' energy: -26.217
flat angles C4'-P-C4' energy: -29.625
flat angles P-C4'-P energy: -2.036
tors. eta vs tors. theta energy: -21.751
Dist. restrs. and SS energy: 22.401 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 474
Temperature: 1.300000
Total energy: -164.122207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.122207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -181.495102 (E_RNA)
where:
Base-Base interactions energy: -70.813
where: short stacking energy: -46.173
Base-Backbone interact. energy: -1.960
local terms energy: -108.722268
where:
bonds (distance) C4'-P energy: -33.696
bonds (distance) P-C4' energy: -33.368
flat angles C4'-P-C4' energy: -19.274
flat angles P-C4'-P energy: -19.506
tors. eta vs tors. theta energy: -2.878
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: 10, replica: 6
=====================================
Write number: 474
Temperature: 1.350000
Total energy: -133.438453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -133.438453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -147.139992 (E_RNA)
where:
Base-Base interactions energy: -49.945
where: short stacking energy: -42.108
Base-Backbone interact. energy: -0.843
local terms energy: -96.352244
where:
bonds (distance) C4'-P energy: -24.735
bonds (distance) P-C4' energy: -35.539
flat angles C4'-P-C4' energy: -21.604
flat angles P-C4'-P energy: -17.655
tors. eta vs tors. theta energy: 3.180
Dist. restrs. and SS energy: 13.702 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 475
Temperature: 0.900000
Total energy: -534.859278 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.859278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.542133 (E_RNA)
where:
Base-Base interactions energy: -388.760
where: short stacking energy: -142.283
Base-Backbone interact. energy: -1.212
local terms energy: -155.570261
where:
bonds (distance) C4'-P energy: -29.237
bonds (distance) P-C4' energy: -30.467
flat angles C4'-P-C4' energy: -35.754
flat angles P-C4'-P energy: -22.997
tors. eta vs tors. theta energy: -37.114
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: 2, replica: 10
=====================================
Write number: 475
Temperature: 0.950000
Total energy: -484.300677 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -484.300677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.499283 (E_RNA)
where:
Base-Base interactions energy: -345.609
where: short stacking energy: -123.801
Base-Backbone interact. energy: 1.817
local terms energy: -154.706875
where:
bonds (distance) C4'-P energy: -28.675
bonds (distance) P-C4' energy: -36.106
flat angles C4'-P-C4' energy: -36.326
flat angles P-C4'-P energy: -20.722
tors. eta vs tors. theta energy: -32.878
Dist. restrs. and SS energy: 14.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 475
Temperature: 1.000000
Total energy: -501.498667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.498667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.823177 (E_RNA)
where:
Base-Base interactions energy: -350.427
where: short stacking energy: -141.031
Base-Backbone interact. energy: -1.450
local terms energy: -157.715918
where:
bonds (distance) C4'-P energy: -29.327
bonds (distance) P-C4' energy: -25.819
flat angles C4'-P-C4' energy: -33.243
flat angles P-C4'-P energy: -25.077
tors. eta vs tors. theta energy: -44.250
Dist. restrs. and SS energy: 7.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.770 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 475
Temperature: 1.050000
Total energy: -455.228104 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -455.228104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.322335 (E_RNA)
where:
Base-Base interactions energy: -320.560
where: short stacking energy: -136.585
Base-Backbone interact. energy: -1.752
local terms energy: -149.010830
where:
bonds (distance) C4'-P energy: -36.536
bonds (distance) P-C4' energy: -18.797
flat angles C4'-P-C4' energy: -35.740
flat angles P-C4'-P energy: -18.116
tors. eta vs tors. theta energy: -39.822
Dist. restrs. and SS energy: 16.094 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 475
Temperature: 1.100000
Total energy: -406.154498 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.154498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.518324 (E_RNA)
where:
Base-Base interactions energy: -296.992
where: short stacking energy: -114.336
Base-Backbone interact. energy: -1.392
local terms energy: -125.134589
where:
bonds (distance) C4'-P energy: -26.367
bonds (distance) P-C4' energy: -27.200
flat angles C4'-P-C4' energy: -32.973
flat angles P-C4'-P energy: -14.416
tors. eta vs tors. theta energy: -24.178
Dist. restrs. and SS energy: 17.364 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 475
Temperature: 1.150000
Total energy: -388.670721 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -388.670721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -396.058234 (E_RNA)
where:
Base-Base interactions energy: -254.731
where: short stacking energy: -106.210
Base-Backbone interact. energy: -0.177
local terms energy: -141.150183
where:
bonds (distance) C4'-P energy: -33.330
bonds (distance) P-C4' energy: -30.353
flat angles C4'-P-C4' energy: -33.066
flat angles P-C4'-P energy: -14.713
tors. eta vs tors. theta energy: -29.687
Dist. restrs. and SS energy: 7.388 (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: 7
=====================================
Write number: 475
Temperature: 1.200000
Total energy: -326.357216 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -326.357216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -337.279645 (E_RNA)
where:
Base-Base interactions energy: -215.399
where: short stacking energy: -92.401
Base-Backbone interact. energy: 0.326
local terms energy: -122.206142
where:
bonds (distance) C4'-P energy: -24.986
bonds (distance) P-C4' energy: -29.432
flat angles C4'-P-C4' energy: -25.227
flat angles P-C4'-P energy: -20.731
tors. eta vs tors. theta energy: -21.830
Dist. restrs. and SS energy: 10.922 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 475
Temperature: 1.250000
Total energy: -178.197396 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.197396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -193.451296 (E_RNA)
where:
Base-Base interactions energy: -87.935
where: short stacking energy: -46.204
Base-Backbone interact. energy: 1.596
local terms energy: -107.112944
where:
bonds (distance) C4'-P energy: -26.911
bonds (distance) P-C4' energy: -27.675
flat angles C4'-P-C4' energy: -31.028
flat angles P-C4'-P energy: -14.444
tors. eta vs tors. theta energy: -7.054
Dist. restrs. and SS energy: 15.254 (S_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: 475
Temperature: 1.300000
Total energy: -197.292508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.292508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -212.229496 (E_RNA)
where:
Base-Base interactions energy: -111.146
where: short stacking energy: -69.442
Base-Backbone interact. energy: -0.766
local terms energy: -100.316770
where:
bonds (distance) C4'-P energy: -27.665
bonds (distance) P-C4' energy: -26.829
flat angles C4'-P-C4' energy: -26.338
flat angles P-C4'-P energy: -7.765
tors. eta vs tors. theta energy: -11.720
Dist. restrs. and SS energy: 14.937 (S_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: 475
Temperature: 1.350000
Total energy: -135.532386 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -135.532386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.387597 (E_RNA)
where:
Base-Base interactions energy: -61.231
where: short stacking energy: -32.702
Base-Backbone interact. energy: 0.215
local terms energy: -92.370981
where:
bonds (distance) C4'-P energy: -30.389
bonds (distance) P-C4' energy: -33.909
flat angles C4'-P-C4' energy: -18.952
flat angles P-C4'-P energy: -10.489
tors. eta vs tors. theta energy: 1.369
Dist. restrs. and SS energy: 17.855 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 476
Temperature: 0.900000
Total energy: -515.904400 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.904400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -529.797053 (E_RNA)
where:
Base-Base interactions energy: -366.132
where: short stacking energy: -140.601
Base-Backbone interact. energy: 0.607
local terms energy: -164.272331
where:
bonds (distance) C4'-P energy: -32.141
bonds (distance) P-C4' energy: -36.446
flat angles C4'-P-C4' energy: -32.367
flat angles P-C4'-P energy: -23.826
tors. eta vs tors. theta energy: -39.493
Dist. restrs. and SS energy: 13.893 (S_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: 476
Temperature: 0.950000
Total energy: -496.278578 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.278578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.664362 (E_RNA)
where:
Base-Base interactions energy: -337.393
where: short stacking energy: -137.162
Base-Backbone interact. energy: -1.531
local terms energy: -169.740365
where:
bonds (distance) C4'-P energy: -35.683
bonds (distance) P-C4' energy: -33.322
flat angles C4'-P-C4' energy: -33.273
flat angles P-C4'-P energy: -24.607
tors. eta vs tors. theta energy: -42.856
Dist. restrs. and SS energy: 12.386 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 476
Temperature: 1.000000
Total energy: -511.492860 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -511.492860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.706048 (E_RNA)
where:
Base-Base interactions energy: -363.047
where: short stacking energy: -134.309
Base-Backbone interact. energy: -1.499
local terms energy: -155.160438
where:
bonds (distance) C4'-P energy: -29.119
bonds (distance) P-C4' energy: -34.806
flat angles C4'-P-C4' energy: -24.360
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -43.819
Dist. restrs. and SS energy: 8.213 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 476
Temperature: 1.050000
Total energy: -453.531737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -453.531737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.468790 (E_RNA)
where:
Base-Base interactions energy: -316.128
where: short stacking energy: -128.033
Base-Backbone interact. energy: -2.342
local terms energy: -150.998428
where:
bonds (distance) C4'-P energy: -26.819
bonds (distance) P-C4' energy: -30.418
flat angles C4'-P-C4' energy: -33.450
flat angles P-C4'-P energy: -17.864
tors. eta vs tors. theta energy: -42.446
Dist. restrs. and SS energy: 15.937 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 2
=====================================
Write number: 476
Temperature: 1.100000
Total energy: -406.576373 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.576373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -417.761296 (E_RNA)
where:
Base-Base interactions energy: -274.904
where: short stacking energy: -107.792
Base-Backbone interact. energy: 1.371
local terms energy: -144.228255
where:
bonds (distance) C4'-P energy: -35.314
bonds (distance) P-C4' energy: -36.424
flat angles C4'-P-C4' energy: -27.268
flat angles P-C4'-P energy: -20.520
tors. eta vs tors. theta energy: -24.702
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: 6, replica: 3
=====================================
Write number: 476
Temperature: 1.150000
Total energy: -378.261568 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.261568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.410990 (E_RNA)
where:
Base-Base interactions energy: -257.867
where: short stacking energy: -104.603
Base-Backbone interact. energy: -0.460
local terms energy: -127.436372
where:
bonds (distance) C4'-P energy: -27.911
bonds (distance) P-C4' energy: -26.634
flat angles C4'-P-C4' energy: -30.299
flat angles P-C4'-P energy: -18.603
tors. eta vs tors. theta energy: -23.990
Dist. restrs. and SS energy: 7.149 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 476
Temperature: 1.200000
Total energy: -315.823461 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -315.823461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -323.758642 (E_RNA)
where:
Base-Base interactions energy: -205.270
where: short stacking energy: -82.180
Base-Backbone interact. energy: -1.032
local terms energy: -117.456382
where:
bonds (distance) C4'-P energy: -28.740
bonds (distance) P-C4' energy: -25.992
flat angles C4'-P-C4' energy: -25.959
flat angles P-C4'-P energy: -17.228
tors. eta vs tors. theta energy: -19.538
Dist. restrs. and SS energy: 7.935 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 476
Temperature: 1.250000
Total energy: -201.531463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -201.531463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -221.805192 (E_RNA)
where:
Base-Base interactions energy: -114.474
where: short stacking energy: -58.144
Base-Backbone interact. energy: -0.300
local terms energy: -107.031044
where:
bonds (distance) C4'-P energy: -20.184
bonds (distance) P-C4' energy: -25.973
flat angles C4'-P-C4' energy: -33.847
flat angles P-C4'-P energy: -14.640
tors. eta vs tors. theta energy: -12.389
Dist. restrs. and SS energy: 20.274 (S_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: -162.974305 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.974305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -177.056926 (E_RNA)
where:
Base-Base interactions energy: -74.955
where: short stacking energy: -45.873
Base-Backbone interact. energy: -1.067
local terms energy: -101.034152
where:
bonds (distance) C4'-P energy: -31.902
bonds (distance) P-C4' energy: -29.205
flat angles C4'-P-C4' energy: -20.491
flat angles P-C4'-P energy: -12.038
tors. eta vs tors. theta energy: -7.398
Dist. restrs. and SS energy: 14.083 (S_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: 476
Temperature: 1.350000
Total energy: -126.951542 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -126.951542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -143.319394 (E_RNA)
where:
Base-Base interactions energy: -54.283
where: short stacking energy: -37.752
Base-Backbone interact. energy: -0.081
local terms energy: -88.956314
where:
bonds (distance) C4'-P energy: -21.948
bonds (distance) P-C4' energy: -33.594
flat angles C4'-P-C4' energy: -21.964
flat angles P-C4'-P energy: -15.518
tors. eta vs tors. theta energy: 4.068
Dist. restrs. and SS energy: 16.368 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 10
=====================================
Write number: 477
Temperature: 0.900000
Total energy: -507.630943 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -507.630943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.612716 (E_RNA)
where:
Base-Base interactions energy: -360.365
where: short stacking energy: -146.998
Base-Backbone interact. energy: -0.936
local terms energy: -156.311811
where:
bonds (distance) C4'-P energy: -30.516
bonds (distance) P-C4' energy: -32.220
flat angles C4'-P-C4' energy: -33.308
flat angles P-C4'-P energy: -25.081
tors. eta vs tors. theta energy: -35.187
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: 2, replica: 1
=====================================
Write number: 477
Temperature: 0.950000
Total energy: -522.238927 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.238927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.037856 (E_RNA)
where:
Base-Base interactions energy: -359.920
where: short stacking energy: -151.983
Base-Backbone interact. energy: -1.827
local terms energy: -173.290299
where:
bonds (distance) C4'-P energy: -38.558
bonds (distance) P-C4' energy: -35.775
flat angles C4'-P-C4' energy: -31.851
flat angles P-C4'-P energy: -21.772
tors. eta vs tors. theta energy: -45.334
Dist. restrs. and SS energy: 12.799 (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: 9
=====================================
Write number: 477
Temperature: 1.000000
Total energy: -502.675048 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.675048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.186829 (E_RNA)
where:
Base-Base interactions energy: -354.645
where: short stacking energy: -139.801
Base-Backbone interact. energy: -0.519
local terms energy: -158.022515
where:
bonds (distance) C4'-P energy: -30.644
bonds (distance) P-C4' energy: -27.516
flat angles C4'-P-C4' energy: -33.934
flat angles P-C4'-P energy: -24.875
tors. eta vs tors. theta energy: -41.055
Dist. restrs. and SS energy: 10.512 (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: 4
=====================================
Write number: 477
Temperature: 1.050000
Total energy: -451.512660 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.512660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -463.163232 (E_RNA)
where:
Base-Base interactions energy: -303.038
where: short stacking energy: -131.134
Base-Backbone interact. energy: -0.332
local terms energy: -159.792428
where:
bonds (distance) C4'-P energy: -31.861
bonds (distance) P-C4' energy: -33.157
flat angles C4'-P-C4' energy: -35.190
flat angles P-C4'-P energy: -19.330
tors. eta vs tors. theta energy: -40.254
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: 5, replica: 2
=====================================
Write number: 477
Temperature: 1.100000
Total energy: -417.515363 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -417.515363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.987792 (E_RNA)
where:
Base-Base interactions energy: -285.987
where: short stacking energy: -105.147
Base-Backbone interact. energy: -0.691
local terms energy: -145.309551
where:
bonds (distance) C4'-P energy: -29.635
bonds (distance) P-C4' energy: -34.465
flat angles C4'-P-C4' energy: -27.115
flat angles P-C4'-P energy: -19.707
tors. eta vs tors. theta energy: -34.388
Dist. restrs. and SS energy: 14.472 (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: 3
=====================================
Write number: 477
Temperature: 1.150000
Total energy: -399.017123 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -399.017123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.467422 (E_RNA)
where:
Base-Base interactions energy: -267.746
where: short stacking energy: -110.783
Base-Backbone interact. energy: 0.458
local terms energy: -142.178841
where:
bonds (distance) C4'-P energy: -28.611
bonds (distance) P-C4' energy: -34.162
flat angles C4'-P-C4' energy: -27.488
flat angles P-C4'-P energy: -25.128
tors. eta vs tors. theta energy: -26.791
Dist. restrs. and SS energy: 10.450 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 477
Temperature: 1.200000
Total energy: -319.040132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -319.040132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.560370 (E_RNA)
where:
Base-Base interactions energy: -213.058
where: short stacking energy: -84.392
Base-Backbone interact. energy: -0.721
local terms energy: -117.781891
where:
bonds (distance) C4'-P energy: -15.885
bonds (distance) P-C4' energy: -32.053
flat angles C4'-P-C4' energy: -30.457
flat angles P-C4'-P energy: -23.825
tors. eta vs tors. theta energy: -15.562
Dist. restrs. and SS energy: 12.520 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 477
Temperature: 1.250000
Total energy: -205.008350 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -205.008350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -224.844818 (E_RNA)
where:
Base-Base interactions energy: -108.577
where: short stacking energy: -51.603
Base-Backbone interact. energy: -0.725
local terms energy: -115.543165
where:
bonds (distance) C4'-P energy: -29.756
bonds (distance) P-C4' energy: -26.720
flat angles C4'-P-C4' energy: -23.728
flat angles P-C4'-P energy: -19.224
tors. eta vs tors. theta energy: -16.114
Dist. restrs. and SS energy: 19.836 (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: 6
=====================================
Write number: 477
Temperature: 1.300000
Total energy: -187.828008 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -187.828008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.434258 (E_RNA)
where:
Base-Base interactions energy: -96.367
where: short stacking energy: -44.309
Base-Backbone interact. energy: 1.150
local terms energy: -106.216923
where:
bonds (distance) C4'-P energy: -26.933
bonds (distance) P-C4' energy: -35.160
flat angles C4'-P-C4' energy: -26.417
flat angles P-C4'-P energy: -14.280
tors. eta vs tors. theta energy: -3.427
Dist. restrs. and SS energy: 13.606 (S_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: 477
Temperature: 1.350000
Total energy: -184.335597 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.335597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.854224 (E_RNA)
where:
Base-Base interactions energy: -101.685
where: short stacking energy: -50.809
Base-Backbone interact. energy: -0.463
local terms energy: -98.705473
where:
bonds (distance) C4'-P energy: -25.061
bonds (distance) P-C4' energy: -27.501
flat angles C4'-P-C4' energy: -23.847
flat angles P-C4'-P energy: -15.432
tors. eta vs tors. theta energy: -6.865
Dist. restrs. and SS energy: 16.519 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 478
Temperature: 0.900000
Total energy: -551.401046 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -551.401046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -564.130447 (E_RNA)
where:
Base-Base interactions energy: -394.637
where: short stacking energy: -166.397
Base-Backbone interact. energy: -2.557
local terms energy: -166.936766
where:
bonds (distance) C4'-P energy: -30.032
bonds (distance) P-C4' energy: -32.066
flat angles C4'-P-C4' energy: -38.867
flat angles P-C4'-P energy: -19.556
tors. eta vs tors. theta energy: -46.416
Dist. restrs. and SS energy: 12.729 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 478
Temperature: 0.950000
Total energy: -496.316056 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -496.316056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -506.387934 (E_RNA)
where:
Base-Base interactions energy: -345.934
where: short stacking energy: -132.675
Base-Backbone interact. energy: 0.319
local terms energy: -160.772089
where:
bonds (distance) C4'-P energy: -29.822
bonds (distance) P-C4' energy: -40.213
flat angles C4'-P-C4' energy: -32.445
flat angles P-C4'-P energy: -23.395
tors. eta vs tors. theta energy: -34.896
Dist. restrs. and SS energy: 10.072 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 478
Temperature: 1.000000
Total energy: -457.427533 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -457.427533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.161594 (E_RNA)
where:
Base-Base interactions energy: -319.870
where: short stacking energy: -129.777
Base-Backbone interact. energy: -0.643
local terms energy: -149.648160
where:
bonds (distance) C4'-P energy: -26.386
bonds (distance) P-C4' energy: -29.168
flat angles C4'-P-C4' energy: -34.695
flat angles P-C4'-P energy: -21.799
tors. eta vs tors. theta energy: -37.600
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: 9
=====================================
Write number: 478
Temperature: 1.050000
Total energy: -481.371745 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.371745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -489.363219 (E_RNA)
where:
Base-Base interactions energy: -339.681
where: short stacking energy: -131.830
Base-Backbone interact. energy: 0.426
local terms energy: -150.108140
where:
bonds (distance) C4'-P energy: -34.456
bonds (distance) P-C4' energy: -22.775
flat angles C4'-P-C4' energy: -29.645
flat angles P-C4'-P energy: -23.807
tors. eta vs tors. theta energy: -39.425
Dist. restrs. and SS energy: 7.991 (S_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: 478
Temperature: 1.100000
Total energy: -414.831463 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -414.831463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -420.679991 (E_RNA)
where:
Base-Base interactions energy: -274.325
where: short stacking energy: -106.443
Base-Backbone interact. energy: -1.836
local terms energy: -144.519080
where:
bonds (distance) C4'-P energy: -24.135
bonds (distance) P-C4' energy: -29.796
flat angles C4'-P-C4' energy: -36.345
flat angles P-C4'-P energy: -22.796
tors. eta vs tors. theta energy: -31.447
Dist. restrs. and SS energy: 5.849 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 478
Temperature: 1.150000
Total energy: -406.352741 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -406.352741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -422.572021 (E_RNA)
where:
Base-Base interactions energy: -287.086
where: short stacking energy: -125.746
Base-Backbone interact. energy: -1.213
local terms energy: -134.273851
where:
bonds (distance) C4'-P energy: -25.508
bonds (distance) P-C4' energy: -23.936
flat angles C4'-P-C4' energy: -31.114
flat angles P-C4'-P energy: -21.519
tors. eta vs tors. theta energy: -32.197
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: 478
Temperature: 1.200000
Total energy: -318.563222 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -318.563222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.242250 (E_RNA)
where:
Base-Base interactions energy: -200.472
where: short stacking energy: -87.980
Base-Backbone interact. energy: 0.483
local terms energy: -124.253231
where:
bonds (distance) C4'-P energy: -23.693
bonds (distance) P-C4' energy: -30.951
flat angles C4'-P-C4' energy: -26.140
flat angles P-C4'-P energy: -16.126
tors. eta vs tors. theta energy: -27.344
Dist. restrs. and SS energy: 5.679 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 478
Temperature: 1.250000
Total energy: -156.146802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.146802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -167.129266 (E_RNA)
where:
Base-Base interactions energy: -70.441
where: short stacking energy: -53.166
Base-Backbone interact. energy: 1.038
local terms energy: -98.913240
where:
bonds (distance) C4'-P energy: -27.403
bonds (distance) P-C4' energy: -29.065
flat angles C4'-P-C4' energy: -27.124
flat angles P-C4'-P energy: -15.331
tors. eta vs tors. theta energy: 0.010
Dist. restrs. and SS energy: 10.982 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.186 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 5
=====================================
Write number: 478
Temperature: 1.300000
Total energy: -191.670808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -191.670808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -201.060597 (E_RNA)
where:
Base-Base interactions energy: -101.611
where: short stacking energy: -48.940
Base-Backbone interact. energy: -1.043
local terms energy: -98.406486
where:
bonds (distance) C4'-P energy: -28.596
bonds (distance) P-C4' energy: -32.975
flat angles C4'-P-C4' energy: -24.615
flat angles P-C4'-P energy: -15.429
tors. eta vs tors. theta energy: 3.209
Dist. restrs. and SS energy: 9.390 (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: 6
=====================================
Write number: 478
Temperature: 1.350000
Total energy: -140.748130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.748130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.075877 (E_RNA)
where:
Base-Base interactions energy: -59.946
where: short stacking energy: -38.249
Base-Backbone interact. energy: -0.388
local terms energy: -90.742030
where:
bonds (distance) C4'-P energy: -22.949
bonds (distance) P-C4' energy: -35.028
flat angles C4'-P-C4' energy: -25.079
flat angles P-C4'-P energy: -7.016
tors. eta vs tors. theta energy: -0.670
Dist. restrs. and SS energy: 10.328 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 479
Temperature: 0.900000
Total energy: -528.529477 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -528.529477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.926711 (E_RNA)
where:
Base-Base interactions energy: -376.560
where: short stacking energy: -152.573
Base-Backbone interact. energy: -0.403
local terms energy: -165.963677
where:
bonds (distance) C4'-P energy: -28.214
bonds (distance) P-C4' energy: -34.148
flat angles C4'-P-C4' energy: -38.093
flat angles P-C4'-P energy: -22.500
tors. eta vs tors. theta energy: -43.009
Dist. restrs. and SS energy: 14.397 (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: 10
=====================================
Write number: 479
Temperature: 0.950000
Total energy: -505.361397 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.361397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -516.530433 (E_RNA)
where:
Base-Base interactions energy: -351.891
where: short stacking energy: -133.925
Base-Backbone interact. energy: 0.004
local terms energy: -164.642591
where:
bonds (distance) C4'-P energy: -30.806
bonds (distance) P-C4' energy: -33.710
flat angles C4'-P-C4' energy: -36.183
flat angles P-C4'-P energy: -23.745
tors. eta vs tors. theta energy: -40.199
Dist. restrs. and SS energy: 11.169 (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: 4
=====================================
Write number: 479
Temperature: 1.000000
Total energy: -456.476205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.476205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.974189 (E_RNA)
where:
Base-Base interactions energy: -318.703
where: short stacking energy: -133.396
Base-Backbone interact. energy: 3.230
local terms energy: -158.501063
where:
bonds (distance) C4'-P energy: -26.052
bonds (distance) P-C4' energy: -38.757
flat angles C4'-P-C4' energy: -34.723
flat angles P-C4'-P energy: -18.584
tors. eta vs tors. theta energy: -40.385
Dist. restrs. and SS energy: 17.498 (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: 9
=====================================
Write number: 479
Temperature: 1.050000
Total energy: -480.406466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -480.406466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.356005 (E_RNA)
where:
Base-Base interactions energy: -328.510
where: short stacking energy: -128.227
Base-Backbone interact. energy: -1.587
local terms energy: -161.259196
where:
bonds (distance) C4'-P energy: -37.598
bonds (distance) P-C4' energy: -24.029
flat angles C4'-P-C4' energy: -29.521
flat angles P-C4'-P energy: -29.192
tors. eta vs tors. theta energy: -40.919
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: 5, replica: 3
=====================================
Write number: 479
Temperature: 1.100000
Total energy: -420.898888 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -420.898888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -431.669538 (E_RNA)
where:
Base-Base interactions energy: -288.444
where: short stacking energy: -109.227
Base-Backbone interact. energy: -1.420
local terms energy: -141.806092
where:
bonds (distance) C4'-P energy: -27.761
bonds (distance) P-C4' energy: -32.681
flat angles C4'-P-C4' energy: -31.762
flat angles P-C4'-P energy: -13.441
tors. eta vs tors. theta energy: -36.162
Dist. restrs. and SS energy: 10.771 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 479
Temperature: 1.150000
Total energy: -382.671602 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -382.671602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -403.349997 (E_RNA)
where:
Base-Base interactions energy: -253.653
where: short stacking energy: -110.352
Base-Backbone interact. energy: -0.469
local terms energy: -149.228075
where:
bonds (distance) C4'-P energy: -28.548
bonds (distance) P-C4' energy: -34.196
flat angles C4'-P-C4' energy: -33.488
flat angles P-C4'-P energy: -26.652
tors. eta vs tors. theta energy: -26.343
Dist. restrs. and SS energy: 20.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 479
Temperature: 1.200000
Total energy: -336.813487 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -336.813487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -346.018556 (E_RNA)
where:
Base-Base interactions energy: -231.798
where: short stacking energy: -95.177
Base-Backbone interact. energy: -1.225
local terms energy: -112.995025
where:
bonds (distance) C4'-P energy: -24.149
bonds (distance) P-C4' energy: -27.981
flat angles C4'-P-C4' energy: -27.946
flat angles P-C4'-P energy: -10.330
tors. eta vs tors. theta energy: -22.589
Dist. restrs. and SS energy: 9.205 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 479
Temperature: 1.250000
Total energy: -183.123041 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -183.123041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -198.223117 (E_RNA)
where:
Base-Base interactions energy: -95.320
where: short stacking energy: -68.948
Base-Backbone interact. energy: 0.809
local terms energy: -103.711776
where:
bonds (distance) C4'-P energy: -27.135
bonds (distance) P-C4' energy: -28.735
flat angles C4'-P-C4' energy: -25.564
flat angles P-C4'-P energy: -16.799
tors. eta vs tors. theta energy: -5.480
Dist. restrs. and SS energy: 15.100 (S_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: 479
Temperature: 1.300000
Total energy: -171.707022 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.707022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.212402 (E_RNA)
where:
Base-Base interactions energy: -67.495
where: short stacking energy: -49.421
Base-Backbone interact. energy: -1.442
local terms energy: -111.276184
where:
bonds (distance) C4'-P energy: -27.623
bonds (distance) P-C4' energy: -31.320
flat angles C4'-P-C4' energy: -28.028
flat angles P-C4'-P energy: -14.892
tors. eta vs tors. theta energy: -9.413
Dist. restrs. and SS energy: 8.505 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 6
=====================================
Write number: 479
Temperature: 1.350000
Total energy: -142.515425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.515425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.332915 (E_RNA)
where:
Base-Base interactions energy: -63.093
where: short stacking energy: -43.238
Base-Backbone interact. energy: 0.450
local terms energy: -90.690239
where:
bonds (distance) C4'-P energy: -17.810
bonds (distance) P-C4' energy: -25.381
flat angles C4'-P-C4' energy: -26.116
flat angles P-C4'-P energy: -22.207
tors. eta vs tors. theta energy: 0.824
Dist. restrs. and SS energy: 10.817 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 480
Temperature: 0.900000
Total energy: -529.866639 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.866639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -544.395013 (E_RNA)
where:
Base-Base interactions energy: -371.039
where: short stacking energy: -150.897
Base-Backbone interact. energy: -1.575
local terms energy: -171.781313
where:
bonds (distance) C4'-P energy: -29.318
bonds (distance) P-C4' energy: -35.529
flat angles C4'-P-C4' energy: -37.857
flat angles P-C4'-P energy: -24.697
tors. eta vs tors. theta energy: -44.381
Dist. restrs. and SS energy: 14.528 (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: 10
=====================================
Write number: 480
Temperature: 0.950000
Total energy: -489.451966 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -489.451966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -501.192147 (E_RNA)
where:
Base-Base interactions energy: -332.533
where: short stacking energy: -131.134
Base-Backbone interact. energy: -0.830
local terms energy: -167.829327
where:
bonds (distance) C4'-P energy: -34.198
bonds (distance) P-C4' energy: -35.361
flat angles C4'-P-C4' energy: -36.272
flat angles P-C4'-P energy: -22.919
tors. eta vs tors. theta energy: -39.079
Dist. restrs. and SS energy: 11.740 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 480
Temperature: 1.000000
Total energy: -516.977272 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -516.977272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.854986 (E_RNA)
where:
Base-Base interactions energy: -361.084
where: short stacking energy: -124.967
Base-Backbone interact. energy: -0.489
local terms energy: -163.282468
where:
bonds (distance) C4'-P energy: -31.049
bonds (distance) P-C4' energy: -35.528
flat angles C4'-P-C4' energy: -34.504
flat angles P-C4'-P energy: -20.421
tors. eta vs tors. theta energy: -41.780
Dist. restrs. and SS energy: 7.878 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 480
Temperature: 1.050000
Total energy: -456.174656 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -456.174656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -473.201775 (E_RNA)
where:
Base-Base interactions energy: -311.269
where: short stacking energy: -140.111
Base-Backbone interact. energy: -1.763
local terms energy: -160.170338
where:
bonds (distance) C4'-P energy: -29.281
bonds (distance) P-C4' energy: -26.900
flat angles C4'-P-C4' energy: -35.537
flat angles P-C4'-P energy: -26.064
tors. eta vs tors. theta energy: -42.388
Dist. restrs. and SS energy: 17.027 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 480
Temperature: 1.100000
Total energy: -431.070387 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -431.070387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -437.490409 (E_RNA)
where:
Base-Base interactions energy: -280.338
where: short stacking energy: -127.355
Base-Backbone interact. energy: -0.275
local terms energy: -156.877276
where:
bonds (distance) C4'-P energy: -29.948
bonds (distance) P-C4' energy: -31.970
flat angles C4'-P-C4' energy: -31.574
flat angles P-C4'-P energy: -28.450
tors. eta vs tors. theta energy: -34.936
Dist. restrs. and SS energy: 6.420 (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: 2
=====================================
Write number: 480
Temperature: 1.150000
Total energy: -369.362826 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.362826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -388.487299 (E_RNA)
where:
Base-Base interactions energy: -263.575
where: short stacking energy: -114.973
Base-Backbone interact. energy: -0.585
local terms energy: -124.327012
where:
bonds (distance) C4'-P energy: -22.412
bonds (distance) P-C4' energy: -26.180
flat angles C4'-P-C4' energy: -33.174
flat angles P-C4'-P energy: -15.215
tors. eta vs tors. theta energy: -27.346
Dist. restrs. and SS energy: 19.124 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 480
Temperature: 1.200000
Total energy: -290.776869 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -290.776869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -299.679066 (E_RNA)
where:
Base-Base interactions energy: -196.285
where: short stacking energy: -86.311
Base-Backbone interact. energy: 0.871
local terms energy: -104.265732
where:
bonds (distance) C4'-P energy: -25.293
bonds (distance) P-C4' energy: -23.984
flat angles C4'-P-C4' energy: -25.156
flat angles P-C4'-P energy: -21.916
tors. eta vs tors. theta energy: -7.915
Dist. restrs. and SS energy: 8.902 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 480
Temperature: 1.250000
Total energy: -192.418007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -192.418007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -207.964046 (E_RNA)
where:
Base-Base interactions energy: -98.640
where: short stacking energy: -57.727
Base-Backbone interact. energy: 1.733
local terms energy: -111.056884
where:
bonds (distance) C4'-P energy: -29.012
bonds (distance) P-C4' energy: -26.218
flat angles C4'-P-C4' energy: -27.248
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -8.759
Dist. restrs. and SS energy: 15.546 (S_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: 480
Temperature: 1.300000
Total energy: -163.252736 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -163.252736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.663293 (E_RNA)
where:
Base-Base interactions energy: -67.775
where: short stacking energy: -50.118
Base-Backbone interact. energy: -0.076
local terms energy: -105.811871
where:
bonds (distance) C4'-P energy: -24.294
bonds (distance) P-C4' energy: -28.894
flat angles C4'-P-C4' energy: -29.040
flat angles P-C4'-P energy: -16.336
tors. eta vs tors. theta energy: -7.248
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: 10, replica: 6
=====================================
Write number: 480
Temperature: 1.350000
Total energy: -151.760365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.760365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.690531 (E_RNA)
where:
Base-Base interactions energy: -86.979
where: short stacking energy: -40.082
Base-Backbone interact. energy: 0.063
local terms energy: -74.774199
where:
bonds (distance) C4'-P energy: -21.333
bonds (distance) P-C4' energy: -25.674
flat angles C4'-P-C4' energy: -22.228
flat angles P-C4'-P energy: -16.337
tors. eta vs tors. theta energy: 10.797
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 481
Temperature: 0.900000
Total energy: -540.274915 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.274915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -553.841414 (E_RNA)
where:
Base-Base interactions energy: -392.980
where: short stacking energy: -156.587
Base-Backbone interact. energy: -2.806
local terms energy: -158.691588
where:
bonds (distance) C4'-P energy: -33.855
bonds (distance) P-C4' energy: -33.139
flat angles C4'-P-C4' energy: -33.244
flat angles P-C4'-P energy: -19.728
tors. eta vs tors. theta energy: -38.725
Dist. restrs. and SS energy: 13.566 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.636 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 481
Temperature: 0.950000
Total energy: -527.526007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.526007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -534.658606 (E_RNA)
where:
Base-Base interactions energy: -360.386
where: short stacking energy: -154.717
Base-Backbone interact. energy: -0.892
local terms energy: -173.380875
where:
bonds (distance) C4'-P energy: -36.428
bonds (distance) P-C4' energy: -35.808
flat angles C4'-P-C4' energy: -33.746
flat angles P-C4'-P energy: -21.330
tors. eta vs tors. theta energy: -46.069
Dist. restrs. and SS energy: 7.133 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 481
Temperature: 1.000000
Total energy: -498.646420 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.646420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.944749 (E_RNA)
where:
Base-Base interactions energy: -353.791
where: short stacking energy: -138.685
Base-Backbone interact. energy: -1.636
local terms energy: -153.517729
where:
bonds (distance) C4'-P energy: -26.662
bonds (distance) P-C4' energy: -31.803
flat angles C4'-P-C4' energy: -35.970
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -39.604
Dist. restrs. and SS energy: 10.298 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 481
Temperature: 1.050000
Total energy: -460.530007 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.530007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -470.195668 (E_RNA)
where:
Base-Base interactions energy: -313.350
where: short stacking energy: -125.287
Base-Backbone interact. energy: 0.676
local terms energy: -157.521593
where:
bonds (distance) C4'-P energy: -33.900
bonds (distance) P-C4' energy: -28.790
flat angles C4'-P-C4' energy: -34.781
flat angles P-C4'-P energy: -22.162
tors. eta vs tors. theta energy: -37.888
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: 5, replica: 3
=====================================
Write number: 481
Temperature: 1.100000
Total energy: -408.031103 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -408.031103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -416.687897 (E_RNA)
where:
Base-Base interactions energy: -271.230
where: short stacking energy: -107.634
Base-Backbone interact. energy: -0.237
local terms energy: -145.220574
where:
bonds (distance) C4'-P energy: -31.938
bonds (distance) P-C4' energy: -26.500
flat angles C4'-P-C4' energy: -37.963
flat angles P-C4'-P energy: -19.478
tors. eta vs tors. theta energy: -29.342
Dist. restrs. and SS energy: 8.657 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 481
Temperature: 1.150000
Total energy: -350.736786 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -350.736786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -372.936563 (E_RNA)
where:
Base-Base interactions energy: -245.136
where: short stacking energy: -100.984
Base-Backbone interact. energy: -0.038
local terms energy: -127.762627
where:
bonds (distance) C4'-P energy: -30.857
bonds (distance) P-C4' energy: -33.330
flat angles C4'-P-C4' energy: -24.181
flat angles P-C4'-P energy: -16.650
tors. eta vs tors. theta energy: -22.745
Dist. restrs. and SS energy: 22.200 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 481
Temperature: 1.200000
Total energy: -328.534319 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.534319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -336.909036 (E_RNA)
where:
Base-Base interactions energy: -215.421
where: short stacking energy: -65.232
Base-Backbone interact. energy: 3.816
local terms energy: -125.304137
where:
bonds (distance) C4'-P energy: -31.333
bonds (distance) P-C4' energy: -34.909
flat angles C4'-P-C4' energy: -30.054
flat angles P-C4'-P energy: -13.892
tors. eta vs tors. theta energy: -15.116
Dist. restrs. and SS energy: 8.375 (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: 8
=====================================
Write number: 481
Temperature: 1.250000
Total energy: -168.734130 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.734130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -183.685126 (E_RNA)
where:
Base-Base interactions energy: -74.880
where: short stacking energy: -63.706
Base-Backbone interact. energy: 3.032
local terms energy: -111.837225
where:
bonds (distance) C4'-P energy: -33.617
bonds (distance) P-C4' energy: -35.399
flat angles C4'-P-C4' energy: -20.975
flat angles P-C4'-P energy: -17.739
tors. eta vs tors. theta energy: -4.108
Dist. restrs. and SS energy: 14.951 (S_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: 481
Temperature: 1.300000
Total energy: -189.422780 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -189.422780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.368326 (E_RNA)
where:
Base-Base interactions energy: -107.300
where: short stacking energy: -43.889
Base-Backbone interact. energy: -1.175
local terms energy: -94.893212
where:
bonds (distance) C4'-P energy: -24.820
bonds (distance) P-C4' energy: -29.554
flat angles C4'-P-C4' energy: -29.181
flat angles P-C4'-P energy: -14.146
tors. eta vs tors. theta energy: 2.809
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: 10, replica: 6
=====================================
Write number: 481
Temperature: 1.350000
Total energy: -149.702510 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -149.702510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.393515 (E_RNA)
where:
Base-Base interactions energy: -85.300
where: short stacking energy: -41.962
Base-Backbone interact. energy: 0.142
local terms energy: -75.236152
where:
bonds (distance) C4'-P energy: -21.130
bonds (distance) P-C4' energy: -12.579
flat angles C4'-P-C4' energy: -29.462
flat angles P-C4'-P energy: -13.177
tors. eta vs tors. theta energy: 1.112
Dist. restrs. and SS energy: 10.691 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 482
Temperature: 0.900000
Total energy: -536.286349 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.286349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -547.704743 (E_RNA)
where:
Base-Base interactions energy: -372.893
where: short stacking energy: -151.229
Base-Backbone interact. energy: -0.862
local terms energy: -173.990808
where:
bonds (distance) C4'-P energy: -30.609
bonds (distance) P-C4' energy: -36.744
flat angles C4'-P-C4' energy: -32.151
flat angles P-C4'-P energy: -27.792
tors. eta vs tors. theta energy: -46.695
Dist. restrs. and SS energy: 11.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 482
Temperature: 0.950000
Total energy: -501.533703 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -501.533703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -508.931889 (E_RNA)
where:
Base-Base interactions energy: -356.588
where: short stacking energy: -140.910
Base-Backbone interact. energy: -0.857
local terms energy: -151.487113
where:
bonds (distance) C4'-P energy: -24.731
bonds (distance) P-C4' energy: -30.960
flat angles C4'-P-C4' energy: -28.125
flat angles P-C4'-P energy: -24.342
tors. eta vs tors. theta energy: -43.329
Dist. restrs. and SS energy: 7.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 482
Temperature: 1.000000
Total energy: -490.870694 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.870694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -502.068589 (E_RNA)
where:
Base-Base interactions energy: -351.124
where: short stacking energy: -131.297
Base-Backbone interact. energy: -1.636
local terms energy: -149.308219
where:
bonds (distance) C4'-P energy: -31.359
bonds (distance) P-C4' energy: -31.516
flat angles C4'-P-C4' energy: -28.660
flat angles P-C4'-P energy: -18.322
tors. eta vs tors. theta energy: -39.451
Dist. restrs. and SS energy: 11.198 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 4
=====================================
Write number: 482
Temperature: 1.050000
Total energy: -476.902904 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.902904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -490.081645 (E_RNA)
where:
Base-Base interactions energy: -331.688
where: short stacking energy: -140.319
Base-Backbone interact. energy: 0.879
local terms energy: -159.272536
where:
bonds (distance) C4'-P energy: -27.926
bonds (distance) P-C4' energy: -28.981
flat angles C4'-P-C4' energy: -30.444
flat angles P-C4'-P energy: -25.867
tors. eta vs tors. theta energy: -46.054
Dist. restrs. and SS energy: 13.179 (S_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: -324.759259 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -324.759259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -343.682267 (E_RNA)
where:
Base-Base interactions energy: -222.332
where: short stacking energy: -94.903
Base-Backbone interact. energy: 4.430
local terms energy: -125.780226
where:
bonds (distance) C4'-P energy: -28.833
bonds (distance) P-C4' energy: -26.773
flat angles C4'-P-C4' energy: -32.729
flat angles P-C4'-P energy: -16.971
tors. eta vs tors. theta energy: -20.475
Dist. restrs. and SS energy: 18.923 (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: 3
=====================================
Write number: 482
Temperature: 1.150000
Total energy: -397.025037 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.025037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -409.083912 (E_RNA)
where:
Base-Base interactions energy: -262.216
where: short stacking energy: -103.266
Base-Backbone interact. energy: -0.250
local terms energy: -148.352268
where:
bonds (distance) C4'-P energy: -33.317
bonds (distance) P-C4' energy: -27.916
flat angles C4'-P-C4' energy: -34.481
flat angles P-C4'-P energy: -22.299
tors. eta vs tors. theta energy: -30.339
Dist. restrs. and SS energy: 12.059 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.734 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 482
Temperature: 1.200000
Total energy: -328.084287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -328.084287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -349.819578 (E_RNA)
where:
Base-Base interactions energy: -228.202
where: short stacking energy: -100.445
Base-Backbone interact. energy: -0.512
local terms energy: -121.106206
where:
bonds (distance) C4'-P energy: -25.194
bonds (distance) P-C4' energy: -25.609
flat angles C4'-P-C4' energy: -29.512
flat angles P-C4'-P energy: -16.215
tors. eta vs tors. theta energy: -24.576
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: 8
=====================================
Write number: 482
Temperature: 1.250000
Total energy: -180.519662 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -180.519662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.047850 (E_RNA)
where:
Base-Base interactions energy: -88.937
where: short stacking energy: -47.571
Base-Backbone interact. energy: -0.652
local terms energy: -101.459730
where:
bonds (distance) C4'-P energy: -28.299
bonds (distance) P-C4' energy: -24.995
flat angles C4'-P-C4' energy: -25.696
flat angles P-C4'-P energy: -14.406
tors. eta vs tors. theta energy: -8.063
Dist. restrs. and SS energy: 10.528 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 9, replica: 6
=====================================
Write number: 482
Temperature: 1.300000
Total energy: -148.382708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.382708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -168.940368 (E_RNA)
where:
Base-Base interactions energy: -73.235
where: short stacking energy: -49.229
Base-Backbone interact. energy: -0.560
local terms energy: -95.144584
where:
bonds (distance) C4'-P energy: -32.454
bonds (distance) P-C4' energy: -32.955
flat angles C4'-P-C4' energy: -18.273
flat angles P-C4'-P energy: -12.460
tors. eta vs tors. theta energy: 0.997
Dist. restrs. and SS energy: 20.558 (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: 5
=====================================
Write number: 482
Temperature: 1.350000
Total energy: -167.482796 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.482796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.772784 (E_RNA)
where:
Base-Base interactions energy: -93.254
where: short stacking energy: -50.497
Base-Backbone interact. energy: 2.733
local terms energy: -88.251352
where:
bonds (distance) C4'-P energy: -19.737
bonds (distance) P-C4' energy: -30.450
flat angles C4'-P-C4' energy: -26.120
flat angles P-C4'-P energy: -6.186
tors. eta vs tors. theta energy: -5.758
Dist. restrs. and SS energy: 11.290 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 483
Temperature: 0.900000
Total energy: -534.063281 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -534.063281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -546.683624 (E_RNA)
where:
Base-Base interactions energy: -380.218
where: short stacking energy: -142.958
Base-Backbone interact. energy: -1.253
local terms energy: -165.336876
where:
bonds (distance) C4'-P energy: -35.822
bonds (distance) P-C4' energy: -27.540
flat angles C4'-P-C4' energy: -39.250
flat angles P-C4'-P energy: -21.182
tors. eta vs tors. theta energy: -41.543
Dist. restrs. and SS energy: 12.620 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 9
=====================================
Write number: 483
Temperature: 0.950000
Total energy: -503.483538 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.483538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -511.170652 (E_RNA)
where:
Base-Base interactions energy: -351.903
where: short stacking energy: -145.332
Base-Backbone interact. energy: -0.951
local terms energy: -158.316385
where:
bonds (distance) C4'-P energy: -29.311
bonds (distance) P-C4' energy: -32.658
flat angles C4'-P-C4' energy: -34.935
flat angles P-C4'-P energy: -17.957
tors. eta vs tors. theta energy: -43.455
Dist. restrs. and SS energy: 7.687 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 483
Temperature: 1.000000
Total energy: -492.954390 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.954390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -505.708095 (E_RNA)
where:
Base-Base interactions energy: -344.330
where: short stacking energy: -142.528
Base-Backbone interact. energy: -1.333
local terms energy: -160.044742
where:
bonds (distance) C4'-P energy: -29.694
bonds (distance) P-C4' energy: -36.297
flat angles C4'-P-C4' energy: -28.735
flat angles P-C4'-P energy: -26.096
tors. eta vs tors. theta energy: -39.223
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: 4, replica: 4
=====================================
Write number: 483
Temperature: 1.050000
Total energy: -467.520235 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -467.520235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.382180 (E_RNA)
where:
Base-Base interactions energy: -317.585
where: short stacking energy: -147.586
Base-Backbone interact. energy: -0.427
local terms energy: -163.369792
where:
bonds (distance) C4'-P energy: -28.694
bonds (distance) P-C4' energy: -31.796
flat angles C4'-P-C4' energy: -32.571
flat angles P-C4'-P energy: -25.843
tors. eta vs tors. theta energy: -44.466
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: 5, replica: 2
=====================================
Write number: 483
Temperature: 1.100000
Total energy: -353.094241 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -353.094241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -369.837463 (E_RNA)
where:
Base-Base interactions energy: -234.597
where: short stacking energy: -91.446
Base-Backbone interact. energy: -1.860
local terms energy: -133.380793
where:
bonds (distance) C4'-P energy: -33.888
bonds (distance) P-C4' energy: -31.250
flat angles C4'-P-C4' energy: -29.860
flat angles P-C4'-P energy: -17.726
tors. eta vs tors. theta energy: -20.657
Dist. restrs. and SS energy: 16.743 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 483
Temperature: 1.150000
Total energy: -380.238231 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.238231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -394.761707 (E_RNA)
where:
Base-Base interactions energy: -257.749
where: short stacking energy: -108.639
Base-Backbone interact. energy: -1.911
local terms energy: -135.101685
where:
bonds (distance) C4'-P energy: -28.127
bonds (distance) P-C4' energy: -29.268
flat angles C4'-P-C4' energy: -33.220
flat angles P-C4'-P energy: -15.177
tors. eta vs tors. theta energy: -29.311
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: 7, replica: 7
=====================================
Write number: 483
Temperature: 1.200000
Total energy: -363.811425 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.811425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -378.754483 (E_RNA)
where:
Base-Base interactions energy: -235.328
where: short stacking energy: -105.670
Base-Backbone interact. energy: -0.430
local terms energy: -142.996847
where:
bonds (distance) C4'-P energy: -28.676
bonds (distance) P-C4' energy: -32.809
flat angles C4'-P-C4' energy: -28.265
flat angles P-C4'-P energy: -24.389
tors. eta vs tors. theta energy: -28.858
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: 8, replica: 6
=====================================
Write number: 483
Temperature: 1.250000
Total energy: -167.282831 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.282831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -185.008859 (E_RNA)
where:
Base-Base interactions energy: -77.966
where: short stacking energy: -44.080
Base-Backbone interact. energy: 0.255
local terms energy: -107.297503
where:
bonds (distance) C4'-P energy: -30.262
bonds (distance) P-C4' energy: -32.530
flat angles C4'-P-C4' energy: -25.613
flat angles P-C4'-P energy: -16.173
tors. eta vs tors. theta energy: -2.719
Dist. restrs. and SS energy: 17.726 (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: 483
Temperature: 1.300000
Total energy: -147.899482 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -147.899482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.004347 (E_RNA)
where:
Base-Base interactions energy: -70.657
where: short stacking energy: -37.565
Base-Backbone interact. energy: -1.212
local terms energy: -89.135427
where:
bonds (distance) C4'-P energy: -27.233
bonds (distance) P-C4' energy: -29.983
flat angles C4'-P-C4' energy: -28.702
flat angles P-C4'-P energy: -10.710
tors. eta vs tors. theta energy: 7.492
Dist. restrs. and SS energy: 13.105 (S_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: 483
Temperature: 1.350000
Total energy: -159.494296 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.494296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -175.079223 (E_RNA)
where:
Base-Base interactions energy: -73.783
where: short stacking energy: -44.373
Base-Backbone interact. energy: -0.329
local terms energy: -100.966817
where:
bonds (distance) C4'-P energy: -33.137
bonds (distance) P-C4' energy: -28.019
flat angles C4'-P-C4' energy: -29.572
flat angles P-C4'-P energy: -12.132
tors. eta vs tors. theta energy: 1.893
Dist. restrs. and SS energy: 15.585 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 484
Temperature: 0.900000
Total energy: -531.110951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -531.110951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -542.283388 (E_RNA)
where:
Base-Base interactions energy: -381.330
where: short stacking energy: -153.869
Base-Backbone interact. energy: -3.599
local terms energy: -157.354936
where:
bonds (distance) C4'-P energy: -27.273
bonds (distance) P-C4' energy: -32.208
flat angles C4'-P-C4' energy: -33.642
flat angles P-C4'-P energy: -20.079
tors. eta vs tors. theta energy: -44.153
Dist. restrs. and SS energy: 11.172 (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: 9
=====================================
Write number: 484
Temperature: 0.950000
Total energy: -499.866067 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -499.866067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.558506 (E_RNA)
where:
Base-Base interactions energy: -332.168
where: short stacking energy: -135.367
Base-Backbone interact. energy: 0.596
local terms energy: -179.355325
where:
bonds (distance) C4'-P energy: -31.976
bonds (distance) P-C4' energy: -36.962
flat angles C4'-P-C4' energy: -40.048
flat angles P-C4'-P energy: -24.975
tors. eta vs tors. theta energy: -45.395
Dist. restrs. and SS energy: 10.692 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 4
=====================================
Write number: 484
Temperature: 1.000000
Total energy: -506.577899 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -506.577899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.273998 (E_RNA)
where:
Base-Base interactions energy: -358.076
where: short stacking energy: -141.052
Base-Backbone interact. energy: -1.968
local terms energy: -160.230260
where:
bonds (distance) C4'-P energy: -26.940
bonds (distance) P-C4' energy: -27.056
flat angles C4'-P-C4' energy: -34.647
flat angles P-C4'-P energy: -24.698
tors. eta vs tors. theta energy: -46.889
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: 10
=====================================
Write number: 484
Temperature: 1.050000
Total energy: -482.717833 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -482.717833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -496.294484 (E_RNA)
where:
Base-Base interactions energy: -347.212
where: short stacking energy: -130.548
Base-Backbone interact. energy: -1.777
local terms energy: -147.305385
where:
bonds (distance) C4'-P energy: -26.588
bonds (distance) P-C4' energy: -29.074
flat angles C4'-P-C4' energy: -33.892
flat angles P-C4'-P energy: -22.259
tors. eta vs tors. theta energy: -35.492
Dist. restrs. and SS energy: 13.577 (S_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: 484
Temperature: 1.100000
Total energy: -378.238519 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.238519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.349687 (E_RNA)
where:
Base-Base interactions energy: -252.245
where: short stacking energy: -110.201
Base-Backbone interact. energy: -0.146
local terms energy: -139.306155
where:
bonds (distance) C4'-P energy: -28.852
bonds (distance) P-C4' energy: -33.689
flat angles C4'-P-C4' energy: -24.751
flat angles P-C4'-P energy: -22.561
tors. eta vs tors. theta energy: -29.452
Dist. restrs. and SS energy: 13.111 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.348 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 2
=====================================
Write number: 484
Temperature: 1.150000
Total energy: -354.009137 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -354.009137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -374.315921 (E_RNA)
where:
Base-Base interactions energy: -227.196
where: short stacking energy: -111.589
Base-Backbone interact. energy: -0.974
local terms energy: -146.976028
where:
bonds (distance) C4'-P energy: -37.539
bonds (distance) P-C4' energy: -32.236
flat angles C4'-P-C4' energy: -30.537
flat angles P-C4'-P energy: -18.765
tors. eta vs tors. theta energy: -27.899
Dist. restrs. and SS energy: 20.307 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 7
=====================================
Write number: 484
Temperature: 1.200000
Total energy: -364.675154 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -364.675154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -380.533649 (E_RNA)
where:
Base-Base interactions energy: -245.399
where: short stacking energy: -95.857
Base-Backbone interact. energy: -1.328
local terms energy: -133.806281
where:
bonds (distance) C4'-P energy: -28.384
bonds (distance) P-C4' energy: -34.014
flat angles C4'-P-C4' energy: -28.034
flat angles P-C4'-P energy: -20.970
tors. eta vs tors. theta energy: -22.403
Dist. restrs. and SS energy: 15.858 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 484
Temperature: 1.250000
Total energy: -188.785044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.785044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -200.996874 (E_RNA)
where:
Base-Base interactions energy: -87.824
where: short stacking energy: -56.598
Base-Backbone interact. energy: -0.663
local terms energy: -112.509561
where:
bonds (distance) C4'-P energy: -30.167
bonds (distance) P-C4' energy: -30.858
flat angles C4'-P-C4' energy: -31.587
flat angles P-C4'-P energy: -17.532
tors. eta vs tors. theta energy: -2.366
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: 484
Temperature: 1.300000
Total energy: -211.582077 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -211.582077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -225.418984 (E_RNA)
where:
Base-Base interactions energy: -117.223
where: short stacking energy: -56.651
Base-Backbone interact. energy: 0.067
local terms energy: -108.262883
where:
bonds (distance) C4'-P energy: -27.893
bonds (distance) P-C4' energy: -36.481
flat angles C4'-P-C4' energy: -27.843
flat angles P-C4'-P energy: -12.425
tors. eta vs tors. theta energy: -3.621
Dist. restrs. and SS energy: 13.837 (S_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: 484
Temperature: 1.350000
Total energy: -171.516587 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -171.516587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -187.379855 (E_RNA)
where:
Base-Base interactions energy: -95.575
where: short stacking energy: -48.546
Base-Backbone interact. energy: 0.989
local terms energy: -92.793917
where:
bonds (distance) C4'-P energy: -25.826
bonds (distance) P-C4' energy: -31.303
flat angles C4'-P-C4' energy: -26.510
flat angles P-C4'-P energy: -13.127
tors. eta vs tors. theta energy: 3.973
Dist. restrs. and SS energy: 15.863 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 485
Temperature: 0.900000
Total energy: -553.596071 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -553.596071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -565.580089 (E_RNA)
where:
Base-Base interactions energy: -402.330
where: short stacking energy: -144.613
Base-Backbone interact. energy: -2.451
local terms energy: -160.799202
where:
bonds (distance) C4'-P energy: -32.655
bonds (distance) P-C4' energy: -28.064
flat angles C4'-P-C4' energy: -35.938
flat angles P-C4'-P energy: -15.611
tors. eta vs tors. theta energy: -48.531
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: 2, replica: 4
=====================================
Write number: 485
Temperature: 0.950000
Total energy: -500.627520 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.627520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.772686 (E_RNA)
where:
Base-Base interactions energy: -346.662
where: short stacking energy: -144.206
Base-Backbone interact. energy: -1.112
local terms energy: -166.998398
where:
bonds (distance) C4'-P energy: -30.798
bonds (distance) P-C4' energy: -38.079
flat angles C4'-P-C4' energy: -30.561
flat angles P-C4'-P energy: -21.779
tors. eta vs tors. theta energy: -45.781
Dist. restrs. and SS energy: 14.145 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 485
Temperature: 1.000000
Total energy: -475.731170 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.731170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.549615 (E_RNA)
where:
Base-Base interactions energy: -331.757
where: short stacking energy: -134.887
Base-Backbone interact. energy: 1.045
local terms energy: -157.837821
where:
bonds (distance) C4'-P energy: -32.699
bonds (distance) P-C4' energy: -37.561
flat angles C4'-P-C4' energy: -26.459
flat angles P-C4'-P energy: -24.461
tors. eta vs tors. theta energy: -36.658
Dist. restrs. and SS energy: 12.818 (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: 485
Temperature: 1.050000
Total energy: -447.377466 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -447.377466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -460.055822 (E_RNA)
where:
Base-Base interactions energy: -306.047
where: short stacking energy: -130.646
Base-Backbone interact. energy: -2.115
local terms energy: -151.893177
where:
bonds (distance) C4'-P energy: -31.768
bonds (distance) P-C4' energy: -28.808
flat angles C4'-P-C4' energy: -33.004
flat angles P-C4'-P energy: -25.454
tors. eta vs tors. theta energy: -32.859
Dist. restrs. and SS energy: 12.678 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 3
=====================================
Write number: 485
Temperature: 1.100000
Total energy: -386.271518 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -386.271518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -401.689398 (E_RNA)
where:
Base-Base interactions energy: -259.598
where: short stacking energy: -123.506
Base-Backbone interact. energy: -2.333
local terms energy: -139.758675
where:
bonds (distance) C4'-P energy: -20.574
bonds (distance) P-C4' energy: -28.336
flat angles C4'-P-C4' energy: -31.731
flat angles P-C4'-P energy: -21.178
tors. eta vs tors. theta energy: -37.940
Dist. restrs. and SS energy: 15.418 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 7
=====================================
Write number: 485
Temperature: 1.150000
Total energy: -357.284802 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -357.284802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -365.099106 (E_RNA)
where:
Base-Base interactions energy: -231.347
where: short stacking energy: -86.021
Base-Backbone interact. energy: -0.635
local terms energy: -133.116603
where:
bonds (distance) C4'-P energy: -30.905
bonds (distance) P-C4' energy: -35.377
flat angles C4'-P-C4' energy: -28.089
flat angles P-C4'-P energy: -15.778
tors. eta vs tors. theta energy: -22.968
Dist. restrs. and SS energy: 7.814 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 485
Temperature: 1.200000
Total energy: -293.205032 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -293.205032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.147560 (E_RNA)
where:
Base-Base interactions energy: -186.998
where: short stacking energy: -73.704
Base-Backbone interact. energy: -0.983
local terms energy: -125.244672
where:
bonds (distance) C4'-P energy: -34.462
bonds (distance) P-C4' energy: -29.884
flat angles C4'-P-C4' energy: -28.311
flat angles P-C4'-P energy: -16.498
tors. eta vs tors. theta energy: -16.089
Dist. restrs. and SS energy: 19.943 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.077 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 485
Temperature: 1.250000
Total energy: -232.311044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -232.311044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -251.179659 (E_RNA)
where:
Base-Base interactions energy: -137.953
where: short stacking energy: -68.846
Base-Backbone interact. energy: 0.658
local terms energy: -113.883969
where:
bonds (distance) C4'-P energy: -30.355
bonds (distance) P-C4' energy: -16.051
flat angles C4'-P-C4' energy: -32.061
flat angles P-C4'-P energy: -21.502
tors. eta vs tors. theta energy: -13.914
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: 9, replica: 6
=====================================
Write number: 485
Temperature: 1.300000
Total energy: -152.147832 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -152.147832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.235110 (E_RNA)
where:
Base-Base interactions energy: -81.329
where: short stacking energy: -45.004
Base-Backbone interact. energy: 1.881
local terms energy: -93.542911
where:
bonds (distance) C4'-P energy: -26.599
bonds (distance) P-C4' energy: -32.623
flat angles C4'-P-C4' energy: -17.867
flat angles P-C4'-P energy: -18.947
tors. eta vs tors. theta energy: 2.494
Dist. restrs. and SS energy: 20.087 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 8
=====================================
Write number: 485
Temperature: 1.350000
Total energy: -148.953256 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.953256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -164.549853 (E_RNA)
where:
Base-Base interactions energy: -70.285
where: short stacking energy: -56.396
Base-Backbone interact. energy: -0.847
local terms energy: -93.417581
where:
bonds (distance) C4'-P energy: -29.093
bonds (distance) P-C4' energy: -29.810
flat angles C4'-P-C4' energy: -27.982
flat angles P-C4'-P energy: -10.576
tors. eta vs tors. theta energy: 4.043
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)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 486
Temperature: 0.900000
Total energy: -540.283100 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -540.283100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -552.695986 (E_RNA)
where:
Base-Base interactions energy: -377.225
where: short stacking energy: -148.090
Base-Backbone interact. energy: 0.272
local terms energy: -175.791893
where:
bonds (distance) C4'-P energy: -35.543
bonds (distance) P-C4' energy: -38.336
flat angles C4'-P-C4' energy: -32.916
flat angles P-C4'-P energy: -20.737
tors. eta vs tors. theta energy: -48.260
Dist. restrs. and SS energy: 12.413 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 486
Temperature: 0.950000
Total energy: -508.387643 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.387643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -521.758145 (E_RNA)
where:
Base-Base interactions energy: -358.201
where: short stacking energy: -150.013
Base-Backbone interact. energy: -0.799
local terms energy: -162.758161
where:
bonds (distance) C4'-P energy: -28.389
bonds (distance) P-C4' energy: -27.845
flat angles C4'-P-C4' energy: -30.733
flat angles P-C4'-P energy: -24.638
tors. eta vs tors. theta energy: -51.154
Dist. restrs. and SS energy: 13.371 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 486
Temperature: 1.000000
Total energy: -479.685877 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.685877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -497.080973 (E_RNA)
where:
Base-Base interactions energy: -339.517
where: short stacking energy: -125.101
Base-Backbone interact. energy: -2.091
local terms energy: -155.473408
where:
bonds (distance) C4'-P energy: -32.009
bonds (distance) P-C4' energy: -35.544
flat angles C4'-P-C4' energy: -35.371
flat angles P-C4'-P energy: -23.571
tors. eta vs tors. theta energy: -28.979
Dist. restrs. and SS energy: 17.395 (S_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: 486
Temperature: 1.050000
Total energy: -473.765220 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -473.765220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.879057 (E_RNA)
where:
Base-Base interactions energy: -326.159
where: short stacking energy: -144.466
Base-Backbone interact. energy: 0.412
local terms energy: -160.131785
where:
bonds (distance) C4'-P energy: -24.667
bonds (distance) P-C4' energy: -35.459
flat angles C4'-P-C4' energy: -31.990
flat angles P-C4'-P energy: -25.284
tors. eta vs tors. theta energy: -42.733
Dist. restrs. and SS energy: 12.114 (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: 7
=====================================
Write number: 486
Temperature: 1.100000
Total energy: -375.772973 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -375.772973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -385.378763 (E_RNA)
where:
Base-Base interactions energy: -252.045
where: short stacking energy: -94.145
Base-Backbone interact. energy: 0.488
local terms energy: -133.821754
where:
bonds (distance) C4'-P energy: -30.189
bonds (distance) P-C4' energy: -27.529
flat angles C4'-P-C4' energy: -26.182
flat angles P-C4'-P energy: -21.340
tors. eta vs tors. theta energy: -28.583
Dist. restrs. and SS energy: 9.606 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 486
Temperature: 1.150000
Total energy: -346.495852 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -346.495852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -360.563269 (E_RNA)
where:
Base-Base interactions energy: -251.821
where: short stacking energy: -102.321
Base-Backbone interact. energy: 1.080
local terms energy: -109.821400
where:
bonds (distance) C4'-P energy: -33.395
bonds (distance) P-C4' energy: -25.709
flat angles C4'-P-C4' energy: -31.509
flat angles P-C4'-P energy: -5.344
tors. eta vs tors. theta energy: -13.864
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: 7, replica: 2
=====================================
Write number: 486
Temperature: 1.200000
Total energy: -307.622929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.622929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -324.851595 (E_RNA)
where:
Base-Base interactions energy: -202.021
where: short stacking energy: -81.334
Base-Backbone interact. energy: 1.166
local terms energy: -123.996136
where:
bonds (distance) C4'-P energy: -28.464
bonds (distance) P-C4' energy: -27.171
flat angles C4'-P-C4' energy: -34.461
flat angles P-C4'-P energy: -25.779
tors. eta vs tors. theta energy: -8.121
Dist. restrs. and SS energy: 17.229 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 486
Temperature: 1.250000
Total energy: -206.299830 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -206.299830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.774048 (E_RNA)
where:
Base-Base interactions energy: -101.007
where: short stacking energy: -52.818
Base-Backbone interact. energy: -1.083
local terms energy: -113.683372
where:
bonds (distance) C4'-P energy: -24.004
bonds (distance) P-C4' energy: -31.430
flat angles C4'-P-C4' energy: -26.428
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -8.072
Dist. restrs. and SS energy: 9.474 (S_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: 486
Temperature: 1.300000
Total energy: -153.214358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.214358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.887653 (E_RNA)
where:
Base-Base interactions energy: -67.374
where: short stacking energy: -27.564
Base-Backbone interact. energy: 0.767
local terms energy: -106.281303
where:
bonds (distance) C4'-P energy: -21.087
bonds (distance) P-C4' energy: -31.713
flat angles C4'-P-C4' energy: -31.350
flat angles P-C4'-P energy: -20.235
tors. eta vs tors. theta energy: -1.896
Dist. restrs. and SS energy: 19.673 (S_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: 486
Temperature: 1.350000
Total energy: -153.878901 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.878901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -159.975702 (E_RNA)
where:
Base-Base interactions energy: -65.423
where: short stacking energy: -54.923
Base-Backbone interact. energy: -0.854
local terms energy: -93.698194
where:
bonds (distance) C4'-P energy: -29.196
bonds (distance) P-C4' energy: -35.007
flat angles C4'-P-C4' energy: -18.749
flat angles P-C4'-P energy: -9.721
tors. eta vs tors. theta energy: -1.025
Dist. restrs. and SS energy: 6.097 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 487
Temperature: 0.900000
Total energy: -529.492537 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.492537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.017735 (E_RNA)
where:
Base-Base interactions energy: -367.932
where: short stacking energy: -129.204
Base-Backbone interact. energy: -1.496
local terms energy: -171.589608
where:
bonds (distance) C4'-P energy: -35.600
bonds (distance) P-C4' energy: -35.061
flat angles C4'-P-C4' energy: -35.285
flat angles P-C4'-P energy: -21.254
tors. eta vs tors. theta energy: -44.390
Dist. restrs. and SS energy: 11.525 (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: 4
=====================================
Write number: 487
Temperature: 0.950000
Total energy: -503.724301 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.724301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.981876 (E_RNA)
where:
Base-Base interactions energy: -359.904
where: short stacking energy: -149.410
Base-Backbone interact. energy: -1.240
local terms energy: -159.838501
where:
bonds (distance) C4'-P energy: -32.393
bonds (distance) P-C4' energy: -27.293
flat angles C4'-P-C4' energy: -33.253
flat angles P-C4'-P energy: -20.494
tors. eta vs tors. theta energy: -46.405
Dist. restrs. and SS energy: 17.258 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 487
Temperature: 1.000000
Total energy: -503.118525 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.118525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -515.716957 (E_RNA)
where:
Base-Base interactions energy: -368.479
where: short stacking energy: -147.874
Base-Backbone interact. energy: 0.557
local terms energy: -147.794527
where:
bonds (distance) C4'-P energy: -27.012
bonds (distance) P-C4' energy: -21.399
flat angles C4'-P-C4' energy: -39.080
flat angles P-C4'-P energy: -20.766
tors. eta vs tors. theta energy: -39.538
Dist. restrs. and SS energy: 12.598 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 9
=====================================
Write number: 487
Temperature: 1.050000
Total energy: -462.362317 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -462.362317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.912226 (E_RNA)
where:
Base-Base interactions energy: -315.946
where: short stacking energy: -128.868
Base-Backbone interact. energy: -1.038
local terms energy: -154.928081
where:
bonds (distance) C4'-P energy: -33.391
bonds (distance) P-C4' energy: -32.567
flat angles C4'-P-C4' energy: -30.627
flat angles P-C4'-P energy: -25.599
tors. eta vs tors. theta energy: -32.745
Dist. restrs. and SS energy: 9.550 (S_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: 487
Temperature: 1.100000
Total energy: -379.550132 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -379.550132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -391.625124 (E_RNA)
where:
Base-Base interactions energy: -252.987
where: short stacking energy: -106.305
Base-Backbone interact. energy: 0.303
local terms energy: -138.941508
where:
bonds (distance) C4'-P energy: -31.448
bonds (distance) P-C4' energy: -26.703
flat angles C4'-P-C4' energy: -27.621
flat angles P-C4'-P energy: -23.020
tors. eta vs tors. theta energy: -30.150
Dist. restrs. and SS energy: 12.075 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 487
Temperature: 1.150000
Total energy: -363.374358 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -363.374358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -376.331353 (E_RNA)
where:
Base-Base interactions energy: -249.371
where: short stacking energy: -107.985
Base-Backbone interact. energy: -1.199
local terms energy: -125.761756
where:
bonds (distance) C4'-P energy: -28.788
bonds (distance) P-C4' energy: -26.337
flat angles C4'-P-C4' energy: -34.068
flat angles P-C4'-P energy: -15.893
tors. eta vs tors. theta energy: -20.676
Dist. restrs. and SS energy: 12.957 (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: 2
=====================================
Write number: 487
Temperature: 1.200000
Total energy: -279.544516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -279.544516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -291.156964 (E_RNA)
where:
Base-Base interactions energy: -180.037
where: short stacking energy: -69.619
Base-Backbone interact. energy: -3.337
local terms energy: -107.850039
where:
bonds (distance) C4'-P energy: -22.505
bonds (distance) P-C4' energy: -28.852
flat angles C4'-P-C4' energy: -30.259
flat angles P-C4'-P energy: -13.338
tors. eta vs tors. theta energy: -12.896
Dist. restrs. and SS energy: 11.612 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 487
Temperature: 1.250000
Total energy: -188.050588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.050588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -209.392023 (E_RNA)
where:
Base-Base interactions energy: -106.213
where: short stacking energy: -47.693
Base-Backbone interact. energy: 0.165
local terms energy: -103.344314
where:
bonds (distance) C4'-P energy: -25.314
bonds (distance) P-C4' energy: -37.038
flat angles C4'-P-C4' energy: -21.418
flat angles P-C4'-P energy: -17.598
tors. eta vs tors. theta energy: -1.976
Dist. restrs. and SS energy: 21.341 (S_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: 487
Temperature: 1.300000
Total energy: -148.125903 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.125903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.155602 (E_RNA)
where:
Base-Base interactions energy: -75.526
where: short stacking energy: -45.209
Base-Backbone interact. energy: -0.822
local terms energy: -89.807600
where:
bonds (distance) C4'-P energy: -34.738
bonds (distance) P-C4' energy: -26.916
flat angles C4'-P-C4' energy: -15.802
flat angles P-C4'-P energy: -12.800
tors. eta vs tors. theta energy: 0.448
Dist. restrs. and SS energy: 18.030 (S_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: 487
Temperature: 1.350000
Total energy: -214.927365 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -214.927365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -233.801756 (E_RNA)
where:
Base-Base interactions energy: -121.326
where: short stacking energy: -50.117
Base-Backbone interact. energy: -0.412
local terms energy: -112.063856
where:
bonds (distance) C4'-P energy: -30.178
bonds (distance) P-C4' energy: -36.373
flat angles C4'-P-C4' energy: -29.077
flat angles P-C4'-P energy: -14.910
tors. eta vs tors. theta energy: -1.526
Dist. restrs. and SS energy: 18.874 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 488
Temperature: 0.900000
Total energy: -524.995302 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -524.995302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.539993 (E_RNA)
where:
Base-Base interactions energy: -369.551
where: short stacking energy: -146.306
Base-Backbone interact. energy: -1.613
local terms energy: -166.376434
where:
bonds (distance) C4'-P energy: -35.836
bonds (distance) P-C4' energy: -31.910
flat angles C4'-P-C4' energy: -35.934
flat angles P-C4'-P energy: -20.928
tors. eta vs tors. theta energy: -41.769
Dist. restrs. and SS energy: 12.545 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 488
Temperature: 0.950000
Total energy: -503.585141 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.585141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -517.623245 (E_RNA)
where:
Base-Base interactions energy: -347.911
where: short stacking energy: -143.575
Base-Backbone interact. energy: -2.200
local terms energy: -167.512103
where:
bonds (distance) C4'-P energy: -32.302
bonds (distance) P-C4' energy: -30.149
flat angles C4'-P-C4' energy: -35.642
flat angles P-C4'-P energy: -25.952
tors. eta vs tors. theta energy: -43.467
Dist. restrs. and SS energy: 14.038 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 488
Temperature: 1.000000
Total energy: -504.691179 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.691179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.048472 (E_RNA)
where:
Base-Base interactions energy: -367.429
where: short stacking energy: -135.085
Base-Backbone interact. energy: -0.401
local terms energy: -150.218766
where:
bonds (distance) C4'-P energy: -30.216
bonds (distance) P-C4' energy: -24.831
flat angles C4'-P-C4' energy: -35.849
flat angles P-C4'-P energy: -25.286
tors. eta vs tors. theta energy: -34.037
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: 4, replica: 9
=====================================
Write number: 488
Temperature: 1.050000
Total energy: -459.666699 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.666699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.892887 (E_RNA)
where:
Base-Base interactions energy: -305.292
where: short stacking energy: -131.950
Base-Backbone interact. energy: 0.041
local terms energy: -161.641822
where:
bonds (distance) C4'-P energy: -29.453
bonds (distance) P-C4' energy: -35.614
flat angles C4'-P-C4' energy: -33.574
flat angles P-C4'-P energy: -25.098
tors. eta vs tors. theta energy: -37.902
Dist. restrs. and SS energy: 7.226 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 488
Temperature: 1.100000
Total energy: -385.673588 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -385.673588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -397.315785 (E_RNA)
where:
Base-Base interactions energy: -268.451
where: short stacking energy: -110.238
Base-Backbone interact. energy: -0.650
local terms energy: -128.215008
where:
bonds (distance) C4'-P energy: -27.796
bonds (distance) P-C4' energy: -35.923
flat angles C4'-P-C4' energy: -26.163
flat angles P-C4'-P energy: -16.216
tors. eta vs tors. theta energy: -22.118
Dist. restrs. and SS energy: 11.642 (S_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: 488
Temperature: 1.150000
Total energy: -292.658240 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -292.658240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -303.982998 (E_RNA)
where:
Base-Base interactions energy: -186.597
where: short stacking energy: -95.373
Base-Backbone interact. energy: 1.177
local terms energy: -119.544965
where:
bonds (distance) C4'-P energy: -32.690
bonds (distance) P-C4' energy: -28.217
flat angles C4'-P-C4' energy: -23.579
flat angles P-C4'-P energy: -22.027
tors. eta vs tors. theta energy: -13.032
Dist. restrs. and SS energy: 11.325 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.982 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 488
Temperature: 1.200000
Total energy: -305.009508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -305.009508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -319.548219 (E_RNA)
where:
Base-Base interactions energy: -188.748
where: short stacking energy: -98.909
Base-Backbone interact. energy: -0.036
local terms energy: -130.763832
where:
bonds (distance) C4'-P energy: -28.697
bonds (distance) P-C4' energy: -37.626
flat angles C4'-P-C4' energy: -24.977
flat angles P-C4'-P energy: -16.790
tors. eta vs tors. theta energy: -22.674
Dist. restrs. and SS energy: 14.539 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 488
Temperature: 1.250000
Total energy: -167.459794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -167.459794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -180.546511 (E_RNA)
where:
Base-Base interactions energy: -84.185
where: short stacking energy: -47.679
Base-Backbone interact. energy: -0.307
local terms energy: -96.054680
where:
bonds (distance) C4'-P energy: -26.852
bonds (distance) P-C4' energy: -34.366
flat angles C4'-P-C4' energy: -26.606
flat angles P-C4'-P energy: -3.850
tors. eta vs tors. theta energy: -4.381
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: 9, replica: 6
=====================================
Write number: 488
Temperature: 1.300000
Total energy: -197.210437 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.210437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.764631 (E_RNA)
where:
Base-Base interactions energy: -117.731
where: short stacking energy: -60.796
Base-Backbone interact. energy: 0.030
local terms energy: -100.063758
where:
bonds (distance) C4'-P energy: -20.938
bonds (distance) P-C4' energy: -33.968
flat angles C4'-P-C4' energy: -19.604
flat angles P-C4'-P energy: -16.043
tors. eta vs tors. theta energy: -9.511
Dist. restrs. and SS energy: 20.554 (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: 5
=====================================
Write number: 488
Temperature: 1.350000
Total energy: -190.837205 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -190.837205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -204.814388 (E_RNA)
where:
Base-Base interactions energy: -102.842
where: short stacking energy: -59.228
Base-Backbone interact. energy: -1.120
local terms energy: -100.852902
where:
bonds (distance) C4'-P energy: -26.384
bonds (distance) P-C4' energy: -31.699
flat angles C4'-P-C4' energy: -20.762
flat angles P-C4'-P energy: -16.066
tors. eta vs tors. theta energy: -5.941
Dist. restrs. and SS energy: 13.977 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 489
Temperature: 0.900000
Total energy: -526.381654 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.381654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -538.172333 (E_RNA)
where:
Base-Base interactions energy: -369.524
where: short stacking energy: -146.663
Base-Backbone interact. energy: -1.047
local terms energy: -167.701279
where:
bonds (distance) C4'-P energy: -28.112
bonds (distance) P-C4' energy: -32.057
flat angles C4'-P-C4' energy: -32.033
flat angles P-C4'-P energy: -28.143
tors. eta vs tors. theta energy: -47.356
Dist. restrs. and SS energy: 11.791 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 489
Temperature: 0.950000
Total energy: -522.385039 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -522.385039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.392311 (E_RNA)
where:
Base-Base interactions energy: -351.074
where: short stacking energy: -149.696
Base-Backbone interact. energy: -1.102
local terms energy: -184.216495
where:
bonds (distance) C4'-P energy: -36.276
bonds (distance) P-C4' energy: -37.342
flat angles C4'-P-C4' energy: -36.733
flat angles P-C4'-P energy: -25.790
tors. eta vs tors. theta energy: -48.076
Dist. restrs. and SS energy: 14.007 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 489
Temperature: 1.000000
Total energy: -493.406850 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -493.406850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.871963 (E_RNA)
where:
Base-Base interactions energy: -363.909
where: short stacking energy: -141.155
Base-Backbone interact. energy: 1.380
local terms energy: -141.343034
where:
bonds (distance) C4'-P energy: -31.404
bonds (distance) P-C4' energy: -30.138
flat angles C4'-P-C4' energy: -31.204
flat angles P-C4'-P energy: -13.387
tors. eta vs tors. theta energy: -35.211
Dist. restrs. and SS energy: 10.465 (S_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: 489
Temperature: 1.050000
Total energy: -460.303145 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -460.303145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -469.951205 (E_RNA)
where:
Base-Base interactions energy: -317.182
where: short stacking energy: -128.027
Base-Backbone interact. energy: -1.414
local terms energy: -151.354495
where:
bonds (distance) C4'-P energy: -29.899
bonds (distance) P-C4' energy: -29.164
flat angles C4'-P-C4' energy: -29.762
flat angles P-C4'-P energy: -27.651
tors. eta vs tors. theta energy: -34.878
Dist. restrs. and SS energy: 9.648 (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: 7
=====================================
Write number: 489
Temperature: 1.100000
Total energy: -391.905645 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -391.905645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -408.113413 (E_RNA)
where:
Base-Base interactions energy: -283.272
where: short stacking energy: -114.161
Base-Backbone interact. energy: -0.414
local terms energy: -124.427671
where:
bonds (distance) C4'-P energy: -27.343
bonds (distance) P-C4' energy: -25.809
flat angles C4'-P-C4' energy: -25.922
flat angles P-C4'-P energy: -20.315
tors. eta vs tors. theta energy: -25.039
Dist. restrs. and SS energy: 16.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 489
Temperature: 1.150000
Total energy: -289.248124 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -289.248124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -297.431180 (E_RNA)
where:
Base-Base interactions energy: -173.040
where: short stacking energy: -93.679
Base-Backbone interact. energy: -0.632
local terms energy: -123.759753
where:
bonds (distance) C4'-P energy: -37.051
bonds (distance) P-C4' energy: -21.756
flat angles C4'-P-C4' energy: -28.924
flat angles P-C4'-P energy: -13.354
tors. eta vs tors. theta energy: -22.675
Dist. restrs. and SS energy: 8.183 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 489
Temperature: 1.200000
Total energy: -304.756808 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.756808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -321.084843 (E_RNA)
where:
Base-Base interactions energy: -199.505
where: short stacking energy: -82.529
Base-Backbone interact. energy: 0.585
local terms energy: -122.164090
where:
bonds (distance) C4'-P energy: -37.808
bonds (distance) P-C4' energy: -22.678
flat angles C4'-P-C4' energy: -28.912
flat angles P-C4'-P energy: -18.678
tors. eta vs tors. theta energy: -14.087
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: 8, replica: 6
=====================================
Write number: 489
Temperature: 1.250000
Total energy: -222.146609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -222.146609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -242.720323 (E_RNA)
where:
Base-Base interactions energy: -130.046
where: short stacking energy: -57.767
Base-Backbone interact. energy: 0.431
local terms energy: -113.104941
where:
bonds (distance) C4'-P energy: -31.317
bonds (distance) P-C4' energy: -26.927
flat angles C4'-P-C4' energy: -24.802
flat angles P-C4'-P energy: -23.057
tors. eta vs tors. theta energy: -7.003
Dist. restrs. and SS energy: 20.574 (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: 8
=====================================
Write number: 489
Temperature: 1.300000
Total energy: -157.044086 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.044086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -171.234701 (E_RNA)
where:
Base-Base interactions energy: -70.563
where: short stacking energy: -36.895
Base-Backbone interact. energy: -2.106
local terms energy: -98.565297
where:
bonds (distance) C4'-P energy: -32.364
bonds (distance) P-C4' energy: -33.751
flat angles C4'-P-C4' energy: -24.677
flat angles P-C4'-P energy: -13.489
tors. eta vs tors. theta energy: 5.715
Dist. restrs. and SS energy: 14.191 (S_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: 489
Temperature: 1.350000
Total energy: -168.771516 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.771516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -182.822512 (E_RNA)
where:
Base-Base interactions energy: -91.034
where: short stacking energy: -56.278
Base-Backbone interact. energy: 0.059
local terms energy: -91.847469
where:
bonds (distance) C4'-P energy: -18.383
bonds (distance) P-C4' energy: -30.286
flat angles C4'-P-C4' energy: -22.569
flat angles P-C4'-P energy: -14.183
tors. eta vs tors. theta energy: -6.426
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)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 490
Temperature: 0.900000
Total energy: -505.325389 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -505.325389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -520.187678 (E_RNA)
where:
Base-Base interactions energy: -354.233
where: short stacking energy: -146.800
Base-Backbone interact. energy: -0.248
local terms energy: -165.706479
where:
bonds (distance) C4'-P energy: -32.856
bonds (distance) P-C4' energy: -34.144
flat angles C4'-P-C4' energy: -36.185
flat angles P-C4'-P energy: -17.807
tors. eta vs tors. theta energy: -44.714
Dist. restrs. and SS energy: 14.862 (S_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: 490
Temperature: 0.950000
Total energy: -526.803635 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -526.803635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -540.993658 (E_RNA)
where:
Base-Base interactions energy: -382.481
where: short stacking energy: -148.072
Base-Backbone interact. energy: -1.561
local terms energy: -157.146306
where:
bonds (distance) C4'-P energy: -30.565
bonds (distance) P-C4' energy: -27.972
flat angles C4'-P-C4' energy: -33.551
flat angles P-C4'-P energy: -23.480
tors. eta vs tors. theta energy: -41.578
Dist. restrs. and SS energy: 14.190 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.194 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 490
Temperature: 1.000000
Total energy: -498.292764 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -498.292764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -507.013426 (E_RNA)
where:
Base-Base interactions energy: -362.700
where: short stacking energy: -131.996
Base-Backbone interact. energy: -1.121
local terms energy: -143.192379
where:
bonds (distance) C4'-P energy: -25.090
bonds (distance) P-C4' energy: -22.846
flat angles C4'-P-C4' energy: -33.474
flat angles P-C4'-P energy: -28.654
tors. eta vs tors. theta energy: -33.129
Dist. restrs. and SS energy: 8.721 (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: 9
=====================================
Write number: 490
Temperature: 1.050000
Total energy: -475.108965 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -475.108965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -485.843348 (E_RNA)
where:
Base-Base interactions energy: -338.467
where: short stacking energy: -143.935
Base-Backbone interact. energy: -1.216
local terms energy: -146.160800
where:
bonds (distance) C4'-P energy: -26.444
bonds (distance) P-C4' energy: -34.093
flat angles C4'-P-C4' energy: -28.189
flat angles P-C4'-P energy: -17.258
tors. eta vs tors. theta energy: -40.177
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: 5, replica: 7
=====================================
Write number: 490
Temperature: 1.100000
Total energy: -412.268661 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -412.268661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -423.340767 (E_RNA)
where:
Base-Base interactions energy: -278.736
where: short stacking energy: -106.363
Base-Backbone interact. energy: -0.944
local terms energy: -143.660932
where:
bonds (distance) C4'-P energy: -25.289
bonds (distance) P-C4' energy: -33.743
flat angles C4'-P-C4' energy: -34.420
flat angles P-C4'-P energy: -22.649
tors. eta vs tors. theta energy: -27.561
Dist. restrs. and SS energy: 11.072 (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: 3
=====================================
Write number: 490
Temperature: 1.150000
Total energy: -303.707706 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -303.707706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -313.318627 (E_RNA)
where:
Base-Base interactions energy: -179.951
where: short stacking energy: -86.721
Base-Backbone interact. energy: -2.169
local terms energy: -131.562348
where:
bonds (distance) C4'-P energy: -27.371
bonds (distance) P-C4' energy: -32.795
flat angles C4'-P-C4' energy: -31.994
flat angles P-C4'-P energy: -15.477
tors. eta vs tors. theta energy: -23.924
Dist. restrs. and SS energy: 9.611 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 6
=====================================
Write number: 490
Temperature: 1.200000
Total energy: -217.070969 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -217.070969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -232.274609 (E_RNA)
where:
Base-Base interactions energy: -119.576
where: short stacking energy: -63.068
Base-Backbone interact. energy: -0.550
local terms energy: -112.148756
where:
bonds (distance) C4'-P energy: -33.424
bonds (distance) P-C4' energy: -31.461
flat angles C4'-P-C4' energy: -22.080
flat angles P-C4'-P energy: -15.602
tors. eta vs tors. theta energy: -9.583
Dist. restrs. and SS energy: 15.204 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 2
=====================================
Write number: 490
Temperature: 1.250000
Total energy: -304.460757 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -304.460757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -327.682244 (E_RNA)
where:
Base-Base interactions energy: -201.694
where: short stacking energy: -84.528
Base-Backbone interact. energy: -1.430
local terms energy: -124.558387
where:
bonds (distance) C4'-P energy: -23.013
bonds (distance) P-C4' energy: -29.686
flat angles C4'-P-C4' energy: -30.351
flat angles P-C4'-P energy: -22.961
tors. eta vs tors. theta energy: -18.547
Dist. restrs. and SS energy: 23.221 (S_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: 490
Temperature: 1.300000
Total energy: -146.139548 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.139548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -161.282765 (E_RNA)
where:
Base-Base interactions energy: -77.314
where: short stacking energy: -54.006
Base-Backbone interact. energy: 0.294
local terms energy: -84.262474
where:
bonds (distance) C4'-P energy: -11.350
bonds (distance) P-C4' energy: -29.494
flat angles C4'-P-C4' energy: -22.685
flat angles P-C4'-P energy: -12.133
tors. eta vs tors. theta energy: -8.601
Dist. restrs. and SS energy: 15.143 (S_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: 490
Temperature: 1.350000
Total energy: -139.023951 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.023951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -151.057711 (E_RNA)
where:
Base-Base interactions energy: -63.943
where: short stacking energy: -39.778
Base-Backbone interact. energy: 0.401
local terms energy: -87.516249
where:
bonds (distance) C4'-P energy: -27.028
bonds (distance) P-C4' energy: -26.040
flat angles C4'-P-C4' energy: -26.990
flat angles P-C4'-P energy: -11.408
tors. eta vs tors. theta energy: 3.951
Dist. restrs. and SS energy: 12.034 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 491
Temperature: 0.900000
Total energy: -514.379845 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -514.379845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -527.606581 (E_RNA)
where:
Base-Base interactions energy: -353.067
where: short stacking energy: -143.587
Base-Backbone interact. energy: 1.880
local terms energy: -176.419900
where:
bonds (distance) C4'-P energy: -36.482
bonds (distance) P-C4' energy: -33.826
flat angles C4'-P-C4' energy: -35.130
flat angles P-C4'-P energy: -26.847
tors. eta vs tors. theta energy: -44.135
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: 2, replica: 1
=====================================
Write number: 491
Temperature: 0.950000
Total energy: -510.407412 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -510.407412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -524.760503 (E_RNA)
where:
Base-Base interactions energy: -354.276
where: short stacking energy: -137.812
Base-Backbone interact. energy: -2.633
local terms energy: -167.851850
where:
bonds (distance) C4'-P energy: -32.349
bonds (distance) P-C4' energy: -29.998
flat angles C4'-P-C4' energy: -36.093
flat angles P-C4'-P energy: -28.785
tors. eta vs tors. theta energy: -40.626
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: 3, replica: 10
=====================================
Write number: 491
Temperature: 1.000000
Total energy: -476.000207 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -476.000207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -488.895879 (E_RNA)
where:
Base-Base interactions energy: -332.997
where: short stacking energy: -135.323
Base-Backbone interact. energy: -0.078
local terms energy: -155.821375
where:
bonds (distance) C4'-P energy: -27.847
bonds (distance) P-C4' energy: -36.408
flat angles C4'-P-C4' energy: -28.119
flat angles P-C4'-P energy: -27.093
tors. eta vs tors. theta energy: -36.353
Dist. restrs. and SS energy: 12.896 (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: 491
Temperature: 1.050000
Total energy: -461.112257 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.112257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -468.680327 (E_RNA)
where:
Base-Base interactions energy: -325.760
where: short stacking energy: -122.088
Base-Backbone interact. energy: -0.657
local terms energy: -142.263295
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -35.112
flat angles C4'-P-C4' energy: -21.751
flat angles P-C4'-P energy: -20.311
tors. eta vs tors. theta energy: -36.686
Dist. restrs. and SS energy: 7.568 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 491
Temperature: 1.100000
Total energy: -397.317563 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -397.317563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -414.670706 (E_RNA)
where:
Base-Base interactions energy: -271.964
where: short stacking energy: -100.859
Base-Backbone interact. energy: -1.381
local terms energy: -141.324837
where:
bonds (distance) C4'-P energy: -32.391
bonds (distance) P-C4' energy: -31.038
flat angles C4'-P-C4' energy: -27.283
flat angles P-C4'-P energy: -19.402
tors. eta vs tors. theta energy: -31.210
Dist. restrs. and SS energy: 17.353 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 491
Temperature: 1.150000
Total energy: -310.557987 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -310.557987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -320.628124 (E_RNA)
where:
Base-Base interactions energy: -214.209
where: short stacking energy: -94.136
Base-Backbone interact. energy: -0.943
local terms energy: -105.476169
where:
bonds (distance) C4'-P energy: -27.487
bonds (distance) P-C4' energy: -28.394
flat angles C4'-P-C4' energy: -24.318
flat angles P-C4'-P energy: -6.171
tors. eta vs tors. theta energy: -19.106
Dist. restrs. and SS energy: 10.070 (S_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: 491
Temperature: 1.200000
Total energy: -248.238778 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -248.238778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -263.857760 (E_RNA)
where:
Base-Base interactions energy: -144.830
where: short stacking energy: -81.376
Base-Backbone interact. energy: -1.317
local terms energy: -117.710722
where:
bonds (distance) C4'-P energy: -19.552
bonds (distance) P-C4' energy: -31.437
flat angles C4'-P-C4' energy: -27.464
flat angles P-C4'-P energy: -17.755
tors. eta vs tors. theta energy: -21.503
Dist. restrs. and SS energy: 15.619 (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: 2
=====================================
Write number: 491
Temperature: 1.250000
Total energy: -299.559714 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -299.559714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -325.338622 (E_RNA)
where:
Base-Base interactions energy: -208.980
where: short stacking energy: -88.793
Base-Backbone interact. energy: -0.337
local terms energy: -116.021126
where:
bonds (distance) C4'-P energy: -28.663
bonds (distance) P-C4' energy: -30.016
flat angles C4'-P-C4' energy: -27.333
flat angles P-C4'-P energy: -14.427
tors. eta vs tors. theta energy: -15.582
Dist. restrs. and SS energy: 25.779 (S_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: 491
Temperature: 1.300000
Total energy: -156.077501 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.077501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.714140 (E_RNA)
where:
Base-Base interactions energy: -84.486
where: short stacking energy: -41.913
Base-Backbone interact. energy: 1.658
local terms energy: -93.885996
where:
bonds (distance) C4'-P energy: -18.632
bonds (distance) P-C4' energy: -31.343
flat angles C4'-P-C4' energy: -23.908
flat angles P-C4'-P energy: -20.907
tors. eta vs tors. theta energy: 0.903
Dist. restrs. and SS energy: 20.637 (S_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: 491
Temperature: 1.350000
Total energy: -143.437191 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -143.437191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -153.929689 (E_RNA)
where:
Base-Base interactions energy: -61.723
where: short stacking energy: -53.139
Base-Backbone interact. energy: -0.192
local terms energy: -92.268923
where:
bonds (distance) C4'-P energy: -27.436
bonds (distance) P-C4' energy: -29.749
flat angles C4'-P-C4' energy: -26.015
flat angles P-C4'-P energy: -14.383
tors. eta vs tors. theta energy: 5.315
Dist. restrs. and SS energy: 10.492 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 492
Temperature: 0.900000
Total energy: -530.340995 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.340995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -545.555561 (E_RNA)
where:
Base-Base interactions energy: -371.558
where: short stacking energy: -149.838
Base-Backbone interact. energy: -0.735
local terms energy: -173.263102
where:
bonds (distance) C4'-P energy: -33.901
bonds (distance) P-C4' energy: -34.798
flat angles C4'-P-C4' energy: -37.135
flat angles P-C4'-P energy: -24.500
tors. eta vs tors. theta energy: -42.929
Dist. restrs. and SS energy: 15.215 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 492
Temperature: 0.950000
Total energy: -508.514492 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -508.514492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -522.076079 (E_RNA)
where:
Base-Base interactions energy: -359.658
where: short stacking energy: -148.202
Base-Backbone interact. energy: 1.554
local terms energy: -163.972087
where:
bonds (distance) C4'-P energy: -32.796
bonds (distance) P-C4' energy: -29.078
flat angles C4'-P-C4' energy: -34.337
flat angles P-C4'-P energy: -22.127
tors. eta vs tors. theta energy: -45.634
Dist. restrs. and SS energy: 13.562 (S_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: 492
Temperature: 1.000000
Total energy: -502.652727 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -502.652727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -513.263820 (E_RNA)
where:
Base-Base interactions energy: -356.013
where: short stacking energy: -142.807
Base-Backbone interact. energy: 3.491
local terms energy: -160.741634
where:
bonds (distance) C4'-P energy: -26.410
bonds (distance) P-C4' energy: -39.821
flat angles C4'-P-C4' energy: -31.529
flat angles P-C4'-P energy: -21.463
tors. eta vs tors. theta energy: -41.518
Dist. restrs. and SS energy: 10.611 (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: 9
=====================================
Write number: 492
Temperature: 1.050000
Total energy: -471.080984 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -471.080984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -479.146907 (E_RNA)
where:
Base-Base interactions energy: -327.436
where: short stacking energy: -141.673
Base-Backbone interact. energy: -0.885
local terms energy: -150.825559
where:
bonds (distance) C4'-P energy: -32.869
bonds (distance) P-C4' energy: -28.563
flat angles C4'-P-C4' energy: -31.143
flat angles P-C4'-P energy: -19.820
tors. eta vs tors. theta energy: -38.431
Dist. restrs. and SS energy: 8.066 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 492
Temperature: 1.100000
Total energy: -413.394184 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -413.394184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -429.897632 (E_RNA)
where:
Base-Base interactions energy: -280.796
where: short stacking energy: -113.273
Base-Backbone interact. energy: 1.540
local terms energy: -150.641832
where:
bonds (distance) C4'-P energy: -31.958
bonds (distance) P-C4' energy: -26.021
flat angles C4'-P-C4' energy: -36.854
flat angles P-C4'-P energy: -20.849
tors. eta vs tors. theta energy: -34.960
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: 6, replica: 3
=====================================
Write number: 492
Temperature: 1.150000
Total energy: -329.545747 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -329.545747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -347.023923 (E_RNA)
where:
Base-Base interactions energy: -216.593
where: short stacking energy: -114.492
Base-Backbone interact. energy: 0.102
local terms energy: -130.533169
where:
bonds (distance) C4'-P energy: -20.332
bonds (distance) P-C4' energy: -36.100
flat angles C4'-P-C4' energy: -28.356
flat angles P-C4'-P energy: -24.203
tors. eta vs tors. theta energy: -21.543
Dist. restrs. and SS energy: 17.478 (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: 2
=====================================
Write number: 492
Temperature: 1.200000
Total energy: -327.033586 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -327.033586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -344.655293 (E_RNA)
where:
Base-Base interactions energy: -214.045
where: short stacking energy: -90.256
Base-Backbone interact. energy: -0.055
local terms energy: -130.556108
where:
bonds (distance) C4'-P energy: -27.809
bonds (distance) P-C4' energy: -31.144
flat angles C4'-P-C4' energy: -27.276
flat angles P-C4'-P energy: -20.682
tors. eta vs tors. theta energy: -23.645
Dist. restrs. and SS energy: 17.622 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 492
Temperature: 1.250000
Total energy: -207.047407 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -207.047407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -215.741323 (E_RNA)
where:
Base-Base interactions energy: -111.571
where: short stacking energy: -55.754
Base-Backbone interact. energy: -0.600
local terms energy: -103.570296
where:
bonds (distance) C4'-P energy: -19.750
bonds (distance) P-C4' energy: -28.047
flat angles C4'-P-C4' energy: -27.233
flat angles P-C4'-P energy: -15.423
tors. eta vs tors. theta energy: -13.117
Dist. restrs. and SS energy: 8.694 (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: 492
Temperature: 1.300000
Total energy: -157.674634 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -157.674634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.290794 (E_RNA)
where:
Base-Base interactions energy: -75.212
where: short stacking energy: -46.502
Base-Backbone interact. energy: 4.470
local terms energy: -102.548614
where:
bonds (distance) C4'-P energy: -23.769
bonds (distance) P-C4' energy: -32.297
flat angles C4'-P-C4' energy: -31.179
flat angles P-C4'-P energy: -21.418
tors. eta vs tors. theta energy: 6.114
Dist. restrs. and SS energy: 15.616 (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: 5
=====================================
Write number: 492
Temperature: 1.350000
Total energy: -153.935288 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -153.935288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -172.231005 (E_RNA)
where:
Base-Base interactions energy: -79.650
where: short stacking energy: -45.883
Base-Backbone interact. energy: -0.015
local terms energy: -92.565429
where:
bonds (distance) C4'-P energy: -27.944
bonds (distance) P-C4' energy: -35.819
flat angles C4'-P-C4' energy: -17.418
flat angles P-C4'-P energy: -13.538
tors. eta vs tors. theta energy: 2.153
Dist. restrs. and SS energy: 18.296 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 493
Temperature: 0.900000
Total energy: -527.532889 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -527.532889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -537.519997 (E_RNA)
where:
Base-Base interactions energy: -368.364
where: short stacking energy: -144.386
Base-Backbone interact. energy: -0.130
local terms energy: -169.026000
where:
bonds (distance) C4'-P energy: -28.403
bonds (distance) P-C4' energy: -32.640
flat angles C4'-P-C4' energy: -37.390
flat angles P-C4'-P energy: -27.171
tors. eta vs tors. theta energy: -43.422
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: 2, replica: 4
=====================================
Write number: 493
Temperature: 0.950000
Total energy: -521.090479 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -521.090479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -535.534491 (E_RNA)
where:
Base-Base interactions energy: -371.058
where: short stacking energy: -147.544
Base-Backbone interact. energy: -1.060
local terms energy: -163.417071
where:
bonds (distance) C4'-P energy: -26.460
bonds (distance) P-C4' energy: -35.831
flat angles C4'-P-C4' energy: -35.915
flat angles P-C4'-P energy: -20.588
tors. eta vs tors. theta energy: -44.623
Dist. restrs. and SS energy: 14.444 (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: 10
=====================================
Write number: 493
Temperature: 1.000000
Total energy: -500.760575 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -500.760575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -514.802777 (E_RNA)
where:
Base-Base interactions energy: -355.025
where: short stacking energy: -137.261
Base-Backbone interact. energy: -0.261
local terms energy: -159.516309
where:
bonds (distance) C4'-P energy: -34.719
bonds (distance) P-C4' energy: -29.620
flat angles C4'-P-C4' energy: -32.483
flat angles P-C4'-P energy: -24.240
tors. eta vs tors. theta energy: -38.454
Dist. restrs. and SS energy: 14.042 (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: 9
=====================================
Write number: 493
Temperature: 1.050000
Total energy: -485.834762 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -485.834762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -493.595392 (E_RNA)
where:
Base-Base interactions energy: -344.588
where: short stacking energy: -139.189
Base-Backbone interact. energy: 1.410
local terms energy: -150.417200
where:
bonds (distance) C4'-P energy: -31.198
bonds (distance) P-C4' energy: -31.841
flat angles C4'-P-C4' energy: -22.459
flat angles P-C4'-P energy: -25.014
tors. eta vs tors. theta energy: -39.905
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: 5, replica: 7
=====================================
Write number: 493
Temperature: 1.100000
Total energy: -440.024197 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.024197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -455.223291 (E_RNA)
where:
Base-Base interactions energy: -309.370
where: short stacking energy: -124.566
Base-Backbone interact. energy: 1.257
local terms energy: -147.109932
where:
bonds (distance) C4'-P energy: -26.165
bonds (distance) P-C4' energy: -32.578
flat angles C4'-P-C4' energy: -32.058
flat angles P-C4'-P energy: -20.350
tors. eta vs tors. theta energy: -35.959
Dist. restrs. and SS energy: 15.199 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 6, replica: 3
=====================================
Write number: 493
Temperature: 1.150000
Total energy: -380.067287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -380.067287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -390.360531 (E_RNA)
where:
Base-Base interactions energy: -237.308
where: short stacking energy: -114.086
Base-Backbone interact. energy: -0.935
local terms energy: -152.117885
where:
bonds (distance) C4'-P energy: -27.070
bonds (distance) P-C4' energy: -33.595
flat angles C4'-P-C4' energy: -34.778
flat angles P-C4'-P energy: -22.926
tors. eta vs tors. theta energy: -33.749
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: 7, replica: 2
=====================================
Write number: 493
Temperature: 1.200000
Total energy: -320.468872 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.468872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.662927 (E_RNA)
where:
Base-Base interactions energy: -237.227
where: short stacking energy: -98.406
Base-Backbone interact. energy: 0.697
local terms energy: -106.730974
where:
bonds (distance) C4'-P energy: -21.933
bonds (distance) P-C4' energy: -22.864
flat angles C4'-P-C4' energy: -30.768
flat angles P-C4'-P energy: -13.010
tors. eta vs tors. theta energy: -18.155
Dist. restrs. and SS energy: 21.194 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.598 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 493
Temperature: 1.250000
Total energy: -156.614967 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -156.614967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.318209 (E_RNA)
where:
Base-Base interactions energy: -74.124
where: short stacking energy: -52.612
Base-Backbone interact. energy: 0.783
local terms energy: -99.977981
where:
bonds (distance) C4'-P energy: -27.616
bonds (distance) P-C4' energy: -28.798
flat angles C4'-P-C4' energy: -30.371
flat angles P-C4'-P energy: -17.968
tors. eta vs tors. theta energy: 4.775
Dist. restrs. and SS energy: 16.703 (S_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: 493
Temperature: 1.300000
Total energy: -197.239704 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -197.239704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -217.781609 (E_RNA)
where:
Base-Base interactions energy: -94.720
where: short stacking energy: -53.943
Base-Backbone interact. energy: -0.613
local terms energy: -122.449372
where:
bonds (distance) C4'-P energy: -27.706
bonds (distance) P-C4' energy: -30.596
flat angles C4'-P-C4' energy: -36.049
flat angles P-C4'-P energy: -19.256
tors. eta vs tors. theta energy: -8.844
Dist. restrs. and SS energy: 20.542 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 10, replica: 5
=====================================
Write number: 493
Temperature: 1.350000
Total energy: -148.553917 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -148.553917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -160.196844 (E_RNA)
where:
Base-Base interactions energy: -68.216
where: short stacking energy: -44.669
Base-Backbone interact. energy: -0.296
local terms energy: -91.684633
where:
bonds (distance) C4'-P energy: -25.875
bonds (distance) P-C4' energy: -22.097
flat angles C4'-P-C4' energy: -24.783
flat angles P-C4'-P energy: -15.023
tors. eta vs tors. theta energy: -3.907
Dist. restrs. and SS energy: 11.643 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 494
Temperature: 0.900000
Total energy: -544.776192 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -544.776192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -558.070612 (E_RNA)
where:
Base-Base interactions energy: -386.738
where: short stacking energy: -159.047
Base-Backbone interact. energy: -1.142
local terms energy: -170.190671
where:
bonds (distance) C4'-P energy: -32.036
bonds (distance) P-C4' energy: -31.957
flat angles C4'-P-C4' energy: -36.697
flat angles P-C4'-P energy: -21.737
tors. eta vs tors. theta energy: -47.763
Dist. restrs. and SS energy: 13.294 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 494
Temperature: 0.950000
Total energy: -515.712001 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -515.712001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -530.436326 (E_RNA)
where:
Base-Base interactions energy: -368.099
where: short stacking energy: -136.995
Base-Backbone interact. energy: -0.939
local terms energy: -161.426991
where:
bonds (distance) C4'-P energy: -36.188
bonds (distance) P-C4' energy: -34.489
flat angles C4'-P-C4' energy: -27.941
flat angles P-C4'-P energy: -24.962
tors. eta vs tors. theta energy: -37.847
Dist. restrs. and SS energy: 14.724 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.028 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 494
Temperature: 1.000000
Total energy: -491.531774 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.531774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -500.277102 (E_RNA)
where:
Base-Base interactions energy: -347.469
where: short stacking energy: -135.460
Base-Backbone interact. energy: -0.518
local terms energy: -152.290562
where:
bonds (distance) C4'-P energy: -29.023
bonds (distance) P-C4' energy: -22.786
flat angles C4'-P-C4' energy: -34.893
flat angles P-C4'-P energy: -22.563
tors. eta vs tors. theta energy: -43.025
Dist. restrs. and SS energy: 8.745 (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: 10
=====================================
Write number: 494
Temperature: 1.050000
Total energy: -478.173912 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -478.173912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -491.708202 (E_RNA)
where:
Base-Base interactions energy: -346.791
where: short stacking energy: -132.975
Base-Backbone interact. energy: -2.105
local terms energy: -142.812834
where:
bonds (distance) C4'-P energy: -32.876
bonds (distance) P-C4' energy: -27.359
flat angles C4'-P-C4' energy: -24.624
flat angles P-C4'-P energy: -18.726
tors. eta vs tors. theta energy: -39.227
Dist. restrs. and SS energy: 13.534 (S_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: 494
Temperature: 1.100000
Total energy: -451.322206 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -451.322206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.726444 (E_RNA)
where:
Base-Base interactions energy: -302.122
where: short stacking energy: -130.159
Base-Backbone interact. energy: 0.393
local terms energy: -163.997633
where:
bonds (distance) C4'-P energy: -28.825
bonds (distance) P-C4' energy: -32.431
flat angles C4'-P-C4' energy: -35.507
flat angles P-C4'-P energy: -25.373
tors. eta vs tors. theta energy: -41.862
Dist. restrs. and SS energy: 14.404 (S_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: 494
Temperature: 1.150000
Total energy: -369.136263 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -369.136263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -379.344357 (E_RNA)
where:
Base-Base interactions energy: -241.088
where: short stacking energy: -115.528
Base-Backbone interact. energy: -0.705
local terms energy: -137.992449
where:
bonds (distance) C4'-P energy: -32.161
bonds (distance) P-C4' energy: -24.327
flat angles C4'-P-C4' energy: -31.003
flat angles P-C4'-P energy: -20.518
tors. eta vs tors. theta energy: -29.984
Dist. restrs. and SS energy: 10.208 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 494
Temperature: 1.200000
Total energy: -308.036581 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -308.036581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -330.048911 (E_RNA)
where:
Base-Base interactions energy: -203.029
where: short stacking energy: -82.767
Base-Backbone interact. energy: 4.775
local terms energy: -133.046541
where:
bonds (distance) C4'-P energy: -28.823
bonds (distance) P-C4' energy: -27.491
flat angles C4'-P-C4' energy: -34.435
flat angles P-C4'-P energy: -27.163
tors. eta vs tors. theta energy: -15.134
Dist. restrs. and SS energy: 22.012 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 1.252 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 8
=====================================
Write number: 494
Temperature: 1.250000
Total energy: -178.245211 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -178.245211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -189.505581 (E_RNA)
where:
Base-Base interactions energy: -89.169
where: short stacking energy: -45.787
Base-Backbone interact. energy: 1.027
local terms energy: -101.363857
where:
bonds (distance) C4'-P energy: -33.279
bonds (distance) P-C4' energy: -26.123
flat angles C4'-P-C4' energy: -24.576
flat angles P-C4'-P energy: -15.320
tors. eta vs tors. theta energy: -2.066
Dist. restrs. and SS energy: 11.260 (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: 5
=====================================
Write number: 494
Temperature: 1.300000
Total energy: -168.088637 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -168.088637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -186.490832 (E_RNA)
where:
Base-Base interactions energy: -92.368
where: short stacking energy: -58.264
Base-Backbone interact. energy: 0.301
local terms energy: -94.423642
where:
bonds (distance) C4'-P energy: -24.380
bonds (distance) P-C4' energy: -17.772
flat angles C4'-P-C4' energy: -29.399
flat angles P-C4'-P energy: -22.383
tors. eta vs tors. theta energy: -0.490
Dist. restrs. and SS energy: 18.402 (S_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: 494
Temperature: 1.350000
Total energy: -154.614229 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -154.614229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -170.745139 (E_RNA)
where:
Base-Base interactions energy: -83.738
where: short stacking energy: -46.315
Base-Backbone interact. energy: 1.008
local terms energy: -88.015637
where:
bonds (distance) C4'-P energy: -30.791
bonds (distance) P-C4' energy: -24.389
flat angles C4'-P-C4' energy: -25.282
flat angles P-C4'-P energy: -12.704
tors. eta vs tors. theta energy: 5.150
Dist. restrs. and SS energy: 16.131 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 4
=====================================
Write number: 495
Temperature: 0.900000
Total energy: -523.130074 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -523.130074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -536.740322 (E_RNA)
where:
Base-Base interactions energy: -357.156
where: short stacking energy: -151.303
Base-Backbone interact. energy: -1.703
local terms energy: -177.881359
where:
bonds (distance) C4'-P energy: -32.013
bonds (distance) P-C4' energy: -33.794
flat angles C4'-P-C4' energy: -39.603
flat angles P-C4'-P energy: -24.255
tors. eta vs tors. theta energy: -48.216
Dist. restrs. and SS energy: 13.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 1
=====================================
Write number: 495
Temperature: 0.950000
Total energy: -509.433619 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -509.433619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -523.113208 (E_RNA)
where:
Base-Base interactions energy: -358.272
where: short stacking energy: -144.464
Base-Backbone interact. energy: -0.989
local terms energy: -164.833254
where:
bonds (distance) C4'-P energy: -31.744
bonds (distance) P-C4' energy: -30.169
flat angles C4'-P-C4' energy: -35.012
flat angles P-C4'-P energy: -23.699
tors. eta vs tors. theta energy: -44.209
Dist. restrs. and SS energy: 13.680 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.981 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 9
=====================================
Write number: 495
Temperature: 1.000000
Total energy: -490.836794 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -490.836794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.827011 (E_RNA)
where:
Base-Base interactions energy: -362.332
where: short stacking energy: -132.937
Base-Backbone interact. energy: 0.519
local terms energy: -142.013950
where:
bonds (distance) C4'-P energy: -26.474
bonds (distance) P-C4' energy: -31.314
flat angles C4'-P-C4' energy: -30.841
flat angles P-C4'-P energy: -15.898
tors. eta vs tors. theta energy: -37.487
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: 4, replica: 10
=====================================
Write number: 495
Temperature: 1.050000
Total energy: -481.406019 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -481.406019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -495.453463 (E_RNA)
where:
Base-Base interactions energy: -346.383
where: short stacking energy: -132.700
Base-Backbone interact. energy: -0.880
local terms energy: -148.190367
where:
bonds (distance) C4'-P energy: -33.807
bonds (distance) P-C4' energy: -31.501
flat angles C4'-P-C4' energy: -31.269
flat angles P-C4'-P energy: -15.906
tors. eta vs tors. theta energy: -35.707
Dist. restrs. and SS energy: 14.047 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 7
=====================================
Write number: 495
Temperature: 1.100000
Total energy: -434.691864 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -434.691864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -448.432934 (E_RNA)
where:
Base-Base interactions energy: -293.173
where: short stacking energy: -130.948
Base-Backbone interact. energy: 2.661
local terms energy: -157.920954
where:
bonds (distance) C4'-P energy: -34.321
bonds (distance) P-C4' energy: -30.730
flat angles C4'-P-C4' energy: -31.598
flat angles P-C4'-P energy: -28.481
tors. eta vs tors. theta energy: -32.791
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: 6, replica: 3
=====================================
Write number: 495
Temperature: 1.150000
Total energy: -398.467983 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -398.467983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -407.583811 (E_RNA)
where:
Base-Base interactions energy: -271.152
where: short stacking energy: -114.196
Base-Backbone interact. energy: -0.585
local terms energy: -135.847019
where:
bonds (distance) C4'-P energy: -28.695
bonds (distance) P-C4' energy: -25.349
flat angles C4'-P-C4' energy: -30.154
flat angles P-C4'-P energy: -22.580
tors. eta vs tors. theta energy: -29.068
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: 7, replica: 2
=====================================
Write number: 495
Temperature: 1.200000
Total energy: -320.456844 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.456844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -341.439442 (E_RNA)
where:
Base-Base interactions energy: -227.833
where: short stacking energy: -83.126
Base-Backbone interact. energy: 1.622
local terms energy: -115.611991
where:
bonds (distance) C4'-P energy: -23.075
bonds (distance) P-C4' energy: -29.533
flat angles C4'-P-C4' energy: -29.229
flat angles P-C4'-P energy: -14.296
tors. eta vs tors. theta energy: -19.480
Dist. restrs. and SS energy: 20.983 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 5
=====================================
Write number: 495
Temperature: 1.250000
Total energy: -184.308775 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -184.308775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -196.288317 (E_RNA)
where:
Base-Base interactions energy: -96.584
where: short stacking energy: -68.129
Base-Backbone interact. energy: 0.800
local terms energy: -100.503738
where:
bonds (distance) C4'-P energy: -22.990
bonds (distance) P-C4' energy: -26.377
flat angles C4'-P-C4' energy: -23.569
flat angles P-C4'-P energy: -15.026
tors. eta vs tors. theta energy: -12.542
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: 9, replica: 8
=====================================
Write number: 495
Temperature: 1.300000
Total energy: -162.740717 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.740717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -178.720392 (E_RNA)
where:
Base-Base interactions energy: -68.779
where: short stacking energy: -43.712
Base-Backbone interact. energy: -0.052
local terms energy: -109.889728
where:
bonds (distance) C4'-P energy: -23.276
bonds (distance) P-C4' energy: -35.095
flat angles C4'-P-C4' energy: -28.500
flat angles P-C4'-P energy: -15.029
tors. eta vs tors. theta energy: -7.991
Dist. restrs. and SS energy: 15.980 (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: 6
=====================================
Write number: 495
Temperature: 1.350000
Total energy: -140.480418 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -140.480418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -173.347846 (E_RNA)
where:
Base-Base interactions energy: -74.940
where: short stacking energy: -45.538
Base-Backbone interact. energy: -0.953
local terms energy: -97.454984
where:
bonds (distance) C4'-P energy: -27.817
bonds (distance) P-C4' energy: -27.206
flat angles C4'-P-C4' energy: -26.296
flat angles P-C4'-P energy: -16.679
tors. eta vs tors. theta energy: 0.543
Dist. restrs. and SS energy: 32.867 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 496
Temperature: 0.900000
Total energy: -530.451526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -530.451526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -543.375956 (E_RNA)
where:
Base-Base interactions energy: -371.291
where: short stacking energy: -141.524
Base-Backbone interact. energy: -2.760
local terms energy: -169.325044
where:
bonds (distance) C4'-P energy: -36.917
bonds (distance) P-C4' energy: -32.766
flat angles C4'-P-C4' energy: -30.984
flat angles P-C4'-P energy: -23.476
tors. eta vs tors. theta energy: -45.183
Dist. restrs. and SS energy: 12.924 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 496
Temperature: 0.950000
Total energy: -483.609642 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -483.609642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.449023 (E_RNA)
where:
Base-Base interactions energy: -329.264
where: short stacking energy: -146.828
Base-Backbone interact. energy: -0.422
local terms energy: -168.763478
where:
bonds (distance) C4'-P energy: -35.043
bonds (distance) P-C4' energy: -31.449
flat angles C4'-P-C4' energy: -36.509
flat angles P-C4'-P energy: -18.492
tors. eta vs tors. theta energy: -47.270
Dist. restrs. and SS energy: 14.839 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 496
Temperature: 1.000000
Total energy: -492.053453 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -492.053453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -510.047096 (E_RNA)
where:
Base-Base interactions energy: -352.248
where: short stacking energy: -136.605
Base-Backbone interact. energy: -0.522
local terms energy: -157.276516
where:
bonds (distance) C4'-P energy: -30.190
bonds (distance) P-C4' energy: -31.058
flat angles C4'-P-C4' energy: -33.413
flat angles P-C4'-P energy: -24.876
tors. eta vs tors. theta energy: -37.740
Dist. restrs. and SS energy: 17.994 (S_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: 496
Temperature: 1.050000
Total energy: -454.651922 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -454.651922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -466.170429 (E_RNA)
where:
Base-Base interactions energy: -321.688
where: short stacking energy: -128.602
Base-Backbone interact. energy: -0.218
local terms energy: -144.264461
where:
bonds (distance) C4'-P energy: -30.309
bonds (distance) P-C4' energy: -33.188
flat angles C4'-P-C4' energy: -27.979
flat angles P-C4'-P energy: -20.636
tors. eta vs tors. theta energy: -32.152
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: 5, replica: 7
=====================================
Write number: 496
Temperature: 1.100000
Total energy: -450.899667 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -450.899667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -465.760612 (E_RNA)
where:
Base-Base interactions energy: -313.603
where: short stacking energy: -124.090
Base-Backbone interact. energy: -1.887
local terms energy: -150.270342
where:
bonds (distance) C4'-P energy: -29.285
bonds (distance) P-C4' energy: -31.576
flat angles C4'-P-C4' energy: -27.758
flat angles P-C4'-P energy: -24.471
tors. eta vs tors. theta energy: -37.181
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: 6, replica: 3
=====================================
Write number: 496
Temperature: 1.150000
Total energy: -378.759031 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -378.759031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -389.047750 (E_RNA)
where:
Base-Base interactions energy: -256.480
where: short stacking energy: -120.986
Base-Backbone interact. energy: 0.999
local terms energy: -134.204579
where:
bonds (distance) C4'-P energy: -27.703
bonds (distance) P-C4' energy: -30.623
flat angles C4'-P-C4' energy: -30.070
flat angles P-C4'-P energy: -17.444
tors. eta vs tors. theta energy: -28.365
Dist. restrs. and SS energy: 10.289 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 2
=====================================
Write number: 496
Temperature: 1.200000
Total energy: -307.307708 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -307.307708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -328.983330 (E_RNA)
where:
Base-Base interactions energy: -197.562
where: short stacking energy: -88.288
Base-Backbone interact. energy: -0.847
local terms energy: -130.769162
where:
bonds (distance) C4'-P energy: -29.410
bonds (distance) P-C4' energy: -32.026
flat angles C4'-P-C4' energy: -28.640
flat angles P-C4'-P energy: -22.548
tors. eta vs tors. theta energy: -18.145
Dist. restrs. and SS energy: 21.676 (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: 5
=====================================
Write number: 496
Temperature: 1.250000
Total energy: -179.062166 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -179.062166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -191.254381 (E_RNA)
where:
Base-Base interactions energy: -97.635
where: short stacking energy: -44.530
Base-Backbone interact. energy: -1.109
local terms energy: -92.510187
where:
bonds (distance) C4'-P energy: -28.114
bonds (distance) P-C4' energy: -28.520
flat angles C4'-P-C4' energy: -25.384
flat angles P-C4'-P energy: -11.273
tors. eta vs tors. theta energy: 0.780
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: 6
=====================================
Write number: 496
Temperature: 1.300000
Total energy: -159.590316 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -159.590316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -174.311928 (E_RNA)
where:
Base-Base interactions energy: -76.772
where: short stacking energy: -55.212
Base-Backbone interact. energy: -3.164
local terms energy: -94.376748
where:
bonds (distance) C4'-P energy: -26.815
bonds (distance) P-C4' energy: -32.559
flat angles C4'-P-C4' energy: -22.090
flat angles P-C4'-P energy: -14.591
tors. eta vs tors. theta energy: 1.678
Dist. restrs. and SS energy: 14.722 (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: 8
=====================================
Write number: 496
Temperature: 1.350000
Total energy: -134.647158 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -134.647158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.544086 (E_RNA)
where:
Base-Base interactions energy: -47.935
where: short stacking energy: -34.708
Base-Backbone interact. energy: -0.862
local terms energy: -107.222302
where:
bonds (distance) C4'-P energy: -32.393
bonds (distance) P-C4' energy: -37.716
flat angles C4'-P-C4' energy: -19.063
flat angles P-C4'-P energy: -17.163
tors. eta vs tors. theta energy: -0.887
Dist. restrs. and SS energy: 20.897 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 497
Temperature: 0.900000
Total energy: -512.703441 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -512.703441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -526.462280 (E_RNA)
where:
Base-Base interactions energy: -363.755
where: short stacking energy: -139.070
Base-Backbone interact. energy: -2.574
local terms energy: -160.132826
where:
bonds (distance) C4'-P energy: -34.089
bonds (distance) P-C4' energy: -36.674
flat angles C4'-P-C4' energy: -32.429
flat angles P-C4'-P energy: -12.343
tors. eta vs tors. theta energy: -44.598
Dist. restrs. and SS energy: 13.759 (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: 4
=====================================
Write number: 497
Temperature: 0.950000
Total energy: -479.780175 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -479.780175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -494.981651 (E_RNA)
where:
Base-Base interactions energy: -342.086
where: short stacking energy: -145.476
Base-Backbone interact. energy: -1.376
local terms energy: -151.519814
where:
bonds (distance) C4'-P energy: -29.969
bonds (distance) P-C4' energy: -30.914
flat angles C4'-P-C4' energy: -31.193
flat angles P-C4'-P energy: -21.020
tors. eta vs tors. theta energy: -38.423
Dist. restrs. and SS energy: 15.201 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 3, replica: 10
=====================================
Write number: 497
Temperature: 1.000000
Total energy: -504.822276 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -504.822276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -518.187397 (E_RNA)
where:
Base-Base interactions energy: -360.043
where: short stacking energy: -137.787
Base-Backbone interact. energy: -2.257
local terms energy: -155.887719
where:
bonds (distance) C4'-P energy: -29.633
bonds (distance) P-C4' energy: -32.102
flat angles C4'-P-C4' energy: -34.587
flat angles P-C4'-P energy: -22.661
tors. eta vs tors. theta energy: -36.904
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: 4, replica: 9
=====================================
Write number: 497
Temperature: 1.050000
Total energy: -461.631406 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -461.631406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -471.158410 (E_RNA)
where:
Base-Base interactions energy: -316.495
where: short stacking energy: -126.741
Base-Backbone interact. energy: -0.647
local terms energy: -154.016390
where:
bonds (distance) C4'-P energy: -28.479
bonds (distance) P-C4' energy: -30.635
flat angles C4'-P-C4' energy: -30.856
flat angles P-C4'-P energy: -22.235
tors. eta vs tors. theta energy: -41.810
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: 5, replica: 7
=====================================
Write number: 497
Temperature: 1.100000
Total energy: -425.538092 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -425.538092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -440.818189 (E_RNA)
where:
Base-Base interactions energy: -290.175
where: short stacking energy: -116.050
Base-Backbone interact. energy: 0.249
local terms energy: -150.892211
where:
bonds (distance) C4'-P energy: -29.488
bonds (distance) P-C4' energy: -34.693
flat angles C4'-P-C4' energy: -34.347
flat angles P-C4'-P energy: -16.736
tors. eta vs tors. theta energy: -35.628
Dist. restrs. and SS energy: 15.280 (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: 2
=====================================
Write number: 497
Temperature: 1.150000
Total energy: -320.439929 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -320.439929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -342.246003 (E_RNA)
where:
Base-Base interactions energy: -214.911
where: short stacking energy: -101.544
Base-Backbone interact. energy: 4.672
local terms energy: -132.413532
where:
bonds (distance) C4'-P energy: -26.979
bonds (distance) P-C4' energy: -31.431
flat angles C4'-P-C4' energy: -29.110
flat angles P-C4'-P energy: -18.359
tors. eta vs tors. theta energy: -26.536
Dist. restrs. and SS energy: 21.806 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA)
==================================
temp. level: 7, replica: 3
=====================================
Write number: 497
Temperature: 1.200000
Total energy: -339.490526 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -339.490526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -348.824521 (E_RNA)
where:
Base-Base interactions energy: -216.419
where: short stacking energy: -89.416
Base-Backbone interact. energy: -0.627
local terms energy: -131.778679
where:
bonds (distance) C4'-P energy: -30.294
bonds (distance) P-C4' energy: -29.349
flat angles C4'-P-C4' energy: -32.848
flat angles P-C4'-P energy: -19.119
tors. eta vs tors. theta energy: -20.169
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: 8, replica: 6
=====================================
Write number: 497
Temperature: 1.250000
Total energy: -162.973330 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -162.973330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -179.484645 (E_RNA)
where:
Base-Base interactions energy: -76.176
where: short stacking energy: -59.130
Base-Backbone interact. energy: -0.993
local terms energy: -102.315530
where:
bonds (distance) C4'-P energy: -29.905
bonds (distance) P-C4' energy: -29.630
flat angles C4'-P-C4' energy: -29.212
flat angles P-C4'-P energy: -15.233
tors. eta vs tors. theta energy: 1.663
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: 9, replica: 5
=====================================
Write number: 497
Temperature: 1.300000
Total energy: -188.107162 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -188.107162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -203.019513 (E_RNA)
where:
Base-Base interactions energy: -107.607
where: short stacking energy: -45.046
Base-Backbone interact. energy: 0.554
local terms energy: -95.967252
where:
bonds (distance) C4'-P energy: -22.584
bonds (distance) P-C4' energy: -35.062
flat angles C4'-P-C4' energy: -18.033
flat angles P-C4'-P energy: -19.620
tors. eta vs tors. theta energy: -0.668
Dist. restrs. and SS energy: 14.912 (S_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: 497
Temperature: 1.350000
Total energy: -141.876737 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -141.876737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -155.197018 (E_RNA)
where:
Base-Base interactions energy: -60.540
where: short stacking energy: -53.607
Base-Backbone interact. energy: 0.500
local terms energy: -95.157026
where:
bonds (distance) C4'-P energy: -14.746
bonds (distance) P-C4' energy: -32.837
flat angles C4'-P-C4' energy: -28.743
flat angles P-C4'-P energy: -12.955
tors. eta vs tors. theta energy: -5.876
Dist. restrs. and SS energy: 13.320 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 498
Temperature: 0.900000
Total energy: -529.194219 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -529.194219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -541.592055 (E_RNA)
where:
Base-Base interactions energy: -372.754
where: short stacking energy: -145.727
Base-Backbone interact. energy: -1.758
local terms energy: -167.079574
where:
bonds (distance) C4'-P energy: -32.729
bonds (distance) P-C4' energy: -38.397
flat angles C4'-P-C4' energy: -30.813
flat angles P-C4'-P energy: -16.589
tors. eta vs tors. theta energy: -48.552
Dist. restrs. and SS energy: 12.398 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 4
=====================================
Write number: 498
Temperature: 0.950000
Total energy: -491.524250 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -491.524250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -503.078082 (E_RNA)
where:
Base-Base interactions energy: -345.516
where: short stacking energy: -144.891
Base-Backbone interact. energy: -1.806
local terms energy: -155.756259
where:
bonds (distance) C4'-P energy: -32.809
bonds (distance) P-C4' energy: -30.648
flat angles C4'-P-C4' energy: -29.403
flat angles P-C4'-P energy: -20.026
tors. eta vs tors. theta energy: -42.869
Dist. restrs. and SS energy: 11.554 (S_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: 498
Temperature: 1.000000
Total energy: -486.475371 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -486.475371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -498.586534 (E_RNA)
where:
Base-Base interactions energy: -351.332
where: short stacking energy: -138.150
Base-Backbone interact. energy: -0.378
local terms energy: -146.876278
where:
bonds (distance) C4'-P energy: -22.755
bonds (distance) P-C4' energy: -36.228
flat angles C4'-P-C4' energy: -27.364
flat angles P-C4'-P energy: -22.462
tors. eta vs tors. theta energy: -38.068
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: 4, replica: 9
=====================================
Write number: 498
Temperature: 1.050000
Total energy: -426.960653 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -426.960653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -434.664965 (E_RNA)
where:
Base-Base interactions energy: -284.746
where: short stacking energy: -128.801
Base-Backbone interact. energy: 0.427
local terms energy: -150.346227
where:
bonds (distance) C4'-P energy: -29.336
bonds (distance) P-C4' energy: -37.151
flat angles C4'-P-C4' energy: -34.971
flat angles P-C4'-P energy: -11.681
tors. eta vs tors. theta energy: -37.208
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: 5, replica: 7
=====================================
Write number: 498
Temperature: 1.100000
Total energy: -440.737608 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -440.737608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -456.375396 (E_RNA)
where:
Base-Base interactions energy: -302.065
where: short stacking energy: -121.899
Base-Backbone interact. energy: -1.330
local terms energy: -152.979536
where:
bonds (distance) C4'-P energy: -24.031
bonds (distance) P-C4' energy: -33.452
flat angles C4'-P-C4' energy: -39.979
flat angles P-C4'-P energy: -24.792
tors. eta vs tors. theta energy: -30.726
Dist. restrs. and SS energy: 15.638 (S_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: 498
Temperature: 1.150000
Total energy: -311.826452 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -311.826452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -331.411265 (E_RNA)
where:
Base-Base interactions energy: -212.321
where: short stacking energy: -76.860
Base-Backbone interact. energy: -1.940
local terms energy: -117.150309
where:
bonds (distance) C4'-P energy: -24.172
bonds (distance) P-C4' energy: -32.519
flat angles C4'-P-C4' energy: -28.019
flat angles P-C4'-P energy: -12.649
tors. eta vs tors. theta energy: -19.792
Dist. restrs. and SS energy: 19.585 (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: 3
=====================================
Write number: 498
Temperature: 1.200000
Total energy: -344.417999 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -344.417999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -354.889151 (E_RNA)
where:
Base-Base interactions energy: -242.980
where: short stacking energy: -110.489
Base-Backbone interact. energy: 0.478
local terms energy: -112.387139
where:
bonds (distance) C4'-P energy: -18.489
bonds (distance) P-C4' energy: -24.330
flat angles C4'-P-C4' energy: -30.007
flat angles P-C4'-P energy: -9.501
tors. eta vs tors. theta energy: -30.061
Dist. restrs. and SS energy: 10.471 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 498
Temperature: 1.250000
Total energy: -186.352044 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -186.352044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -197.171575 (E_RNA)
where:
Base-Base interactions energy: -85.039
where: short stacking energy: -58.452
Base-Backbone interact. energy: -0.656
local terms energy: -111.476624
where:
bonds (distance) C4'-P energy: -24.190
bonds (distance) P-C4' energy: -31.578
flat angles C4'-P-C4' energy: -23.797
flat angles P-C4'-P energy: -24.281
tors. eta vs tors. theta energy: -7.630
Dist. restrs. and SS energy: 10.820 (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: 8
=====================================
Write number: 498
Temperature: 1.300000
Total energy: -146.416113 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -146.416113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -156.197212 (E_RNA)
where:
Base-Base interactions energy: -53.541
where: short stacking energy: -39.193
Base-Backbone interact. energy: 0.413
local terms energy: -103.068296
where:
bonds (distance) C4'-P energy: -32.933
bonds (distance) P-C4' energy: -36.509
flat angles C4'-P-C4' energy: -21.734
flat angles P-C4'-P energy: -12.773
tors. eta vs tors. theta energy: 0.880
Dist. restrs. and SS energy: 9.781 (S_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: 498
Temperature: 1.350000
Total energy: -142.746609 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -142.746609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.856173 (E_RNA)
where:
Base-Base interactions energy: -60.847
where: short stacking energy: -38.699
Base-Backbone interact. energy: 1.051
local terms energy: -95.061058
where:
bonds (distance) C4'-P energy: -28.294
bonds (distance) P-C4' energy: -27.874
flat angles C4'-P-C4' energy: -22.995
flat angles P-C4'-P energy: -14.388
tors. eta vs tors. theta energy: -1.510
Dist. restrs. and SS energy: 12.110 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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==================================
temp. level: 1, replica: 1
=====================================
Write number: 499
Temperature: 0.900000
Total energy: -536.821287 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -536.821287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -550.126880 (E_RNA)
where:
Base-Base interactions energy: -376.025
where: short stacking energy: -145.184
Base-Backbone interact. energy: 0.982
local terms energy: -175.375288
where:
bonds (distance) C4'-P energy: -36.400
bonds (distance) P-C4' energy: -36.805
flat angles C4'-P-C4' energy: -33.679
flat angles P-C4'-P energy: -20.027
tors. eta vs tors. theta energy: -48.464
Dist. restrs. and SS energy: 13.306 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA)
==================================
temp. level: 2, replica: 10
=====================================
Write number: 499
Temperature: 0.950000
Total energy: -503.008613 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -503.008613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -519.081208 (E_RNA)
where:
Base-Base interactions energy: -364.298
where: short stacking energy: -142.803
Base-Backbone interact. energy: 5.296
local terms energy: -160.080008
where:
bonds (distance) C4'-P energy: -30.858
bonds (distance) P-C4' energy: -37.719
flat angles C4'-P-C4' energy: -35.093
flat angles P-C4'-P energy: -20.130
tors. eta vs tors. theta energy: -36.280
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: 3, replica: 4
=====================================
Write number: 499
Temperature: 1.000000
Total energy: -468.773836 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -468.773836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -481.763045 (E_RNA)
where:
Base-Base interactions energy: -341.818
where: short stacking energy: -129.061
Base-Backbone interact. energy: -1.333
local terms energy: -138.612109
where:
bonds (distance) C4'-P energy: -33.163
bonds (distance) P-C4' energy: -29.118
flat angles C4'-P-C4' energy: -29.927
flat angles P-C4'-P energy: -7.879
tors. eta vs tors. theta energy: -38.525
Dist. restrs. and SS energy: 12.989 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 4, replica: 7
=====================================
Write number: 499
Temperature: 1.050000
Total energy: -459.933427 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -459.933427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -478.442601 (E_RNA)
where:
Base-Base interactions energy: -319.440
where: short stacking energy: -127.179
Base-Backbone interact. energy: 0.018
local terms energy: -159.020524
where:
bonds (distance) C4'-P energy: -31.018
bonds (distance) P-C4' energy: -32.910
flat angles C4'-P-C4' energy: -31.804
flat angles P-C4'-P energy: -23.748
tors. eta vs tors. theta energy: -39.541
Dist. restrs. and SS energy: 18.509 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 5, replica: 9
=====================================
Write number: 499
Temperature: 1.100000
Total energy: -466.677753 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -466.677753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -477.929096 (E_RNA)
where:
Base-Base interactions energy: -331.451
where: short stacking energy: -136.332
Base-Backbone interact. energy: 2.349
local terms energy: -148.826472
where:
bonds (distance) C4'-P energy: -31.185
bonds (distance) P-C4' energy: -29.632
flat angles C4'-P-C4' energy: -32.138
flat angles P-C4'-P energy: -15.395
tors. eta vs tors. theta energy: -40.476
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: 6, replica: 3
=====================================
Write number: 499
Temperature: 1.150000
Total energy: -360.313524 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -360.313524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -375.011333 (E_RNA)
where:
Base-Base interactions energy: -239.707
where: short stacking energy: -97.137
Base-Backbone interact. energy: -0.364
local terms energy: -134.940974
where:
bonds (distance) C4'-P energy: -24.271
bonds (distance) P-C4' energy: -38.623
flat angles C4'-P-C4' energy: -35.152
flat angles P-C4'-P energy: -11.272
tors. eta vs tors. theta energy: -25.624
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: 7, replica: 2
=====================================
Write number: 499
Temperature: 1.200000
Total energy: -342.111508 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -342.111508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -358.721117 (E_RNA)
where:
Base-Base interactions energy: -234.485
where: short stacking energy: -96.830
Base-Backbone interact. energy: -0.636
local terms energy: -123.600612
where:
bonds (distance) C4'-P energy: -21.864
bonds (distance) P-C4' energy: -26.458
flat angles C4'-P-C4' energy: -35.230
flat angles P-C4'-P energy: -16.020
tors. eta vs tors. theta energy: -24.028
Dist. restrs. and SS energy: 16.610 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
==================================
temp. level: 8, replica: 6
=====================================
Write number: 499
Temperature: 1.250000
Total energy: -164.779729 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -164.779729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -176.674507 (E_RNA)
where:
Base-Base interactions energy: -91.393
where: short stacking energy: -52.312
Base-Backbone interact. energy: 0.592
local terms energy: -85.873524
where:
bonds (distance) C4'-P energy: -27.808
bonds (distance) P-C4' energy: -31.857
flat angles C4'-P-C4' energy: -13.209
flat angles P-C4'-P energy: -20.087
tors. eta vs tors. theta energy: 7.088
Dist. restrs. and SS energy: 11.895 (S_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: 499
Temperature: 1.300000
Total energy: -151.782789 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -151.782789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -166.921283 (E_RNA)
where:
Base-Base interactions energy: -49.453
where: short stacking energy: -29.734
Base-Backbone interact. energy: 0.167
local terms energy: -117.635318
where:
bonds (distance) C4'-P energy: -33.254
bonds (distance) P-C4' energy: -35.822
flat angles C4'-P-C4' energy: -29.586
flat angles P-C4'-P energy: -21.479
tors. eta vs tors. theta energy: 2.506
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: 10, replica: 5
=====================================
Write number: 499
Temperature: 1.350000
Total energy: -139.484792 (ES_TOTAL = E_TOTAL + S_TOTAL)
where:
RNA energy: -139.484792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA)
where:
Molecular energy: -154.606315 (E_RNA)
where:
Base-Base interactions energy: -73.954
where: short stacking energy: -58.339
Base-Backbone interact. energy: -1.142
local terms energy: -79.509933
where:
bonds (distance) C4'-P energy: -19.908
bonds (distance) P-C4' energy: -24.267
flat angles C4'-P-C4' energy: -20.976
flat angles P-C4'-P energy: -12.404
tors. eta vs tors. theta energy: -1.955
Dist. restrs. and SS energy: 15.122 (S_DIST_RNA)
chem. prob. restrs. energy: 0.000 (S_CHEM_RNA)
Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)
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DONE
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DONE